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Showing metabocard for Idarubicin (HMDB0015308)

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enzymes (3)transporters (1) Show 4 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:56 UTC
HMDB IDHMDB0015308
Secondary Accession Numbers
  • HMDB15308
Metabolite Identification
Common NameIdarubicin
DescriptionIdarubicin, also known as zavedos or IMI30, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Similar to other anthracyclines, it also induces histone eviction from chromatin. Diarrhea, stomach cramps, nausea and vomiting are common among patients treated with idarubicin. It is currently combined with cytosine arabinoside as a first line treatment of acute myeloid leukemia. Idarubicin is a drug which is used for the treatment of acute myeloid leukemia (aml) in adults. this includes french-american-british (fab) classifications m1 through m7. Idarubicin or 4-demethoxydaunorubicin is an anthracycline antileukemic drug. Idarubicin is a very strong basic compound (based on its pKa). It is an analog of daunorubicin, but the absence of a methoxy group increases its fat solubility and cellular uptake. It is distributed under the trade names Zavedos (UK) and Idamycin (USA). It inserts itself into DNA and prevents DNA unwinding by interfering with the enzyme topoisomerase II. It is used for treatment of acute lymphoblastic leukemia and Chronic myelogenous leukemia in blast crisis.
Structure
Data?1582753281
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015308 (Idarubicin)

1177
  Mrv0541 02231215182D          

 36 40  0  0  1  0            999 V2000
    4.9340    0.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -2.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0015308 (Idarubicin)

HMDB0015308
     RDKit          3D
Idarubicin
 63 67  0  0  0  0  0  0  0  0999 V2000
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M  END
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3D SDF for HMDB0015308 (Idarubicin)

1177
  Mrv0541 02231215182D          

 36 40  0  0  1  0            999 V2000
    4.9340    0.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0957    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5339    2.9071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0015308

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1

> <INCHI_KEY>
XDXDZDZNSLXDNA-TZNDIEGXSA-N

> <FORMULA>
C26H27NO9

> <MOLECULAR_WEIGHT>
497.4939

> <EXACT_MASS>
497.168581467

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
50.32805126190625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9S)-9-acetyl-7-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,9,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.8979982868204401

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.045032329150478

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.545450443693808

> <JCHEM_PKA_STRONGEST_BASIC>
8.950454445515696

> <JCHEM_POLAR_SURFACE_AREA>
176.61

> <JCHEM_REFRACTIVITY>
126.4283

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
idarubicin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015308 (Idarubicin)

HMDB0015308
     RDKit          3D
Idarubicin
 63 67  0  0  0  0  0  0  0  0999 V2000
   -0.8056    5.7247    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975    4.7312   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808    5.0881   -0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503    3.2656    0.1015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1186    3.1071    0.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    2.7517    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    1.3804    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995    0.8658    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.6826    1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.4074    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -1.2011   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.6905   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -1.4135   -1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992    0.6044   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    1.0886   -1.0263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4590    0.8335   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    0.0691   -0.4561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5871   -1.1961    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -2.0314    0.0492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5230   -2.9190   -1.0778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -1.0783   -0.3195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8433   -0.8482   -1.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518    0.2120    0.4166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8691    1.0397    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    0.8713   -0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    2.5900   -1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -2.5347   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -3.2953   -1.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -3.1065   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -4.3729   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086   -4.8578   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -4.0623    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012   -2.7976    0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8856   -2.3070    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732   -0.9652    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367   -0.2992    1.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    6.2114   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384    6.5588    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    5.2492    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    2.7879    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    2.7068    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474    3.4461    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    1.6004    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825   -2.2799   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    0.6662   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225   -0.1864   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -1.8132    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412   -1.0174    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -2.6567    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -3.4147   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664   -2.3169   -1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255   -1.5081   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578   -1.5980   -2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -0.0453    1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5434    2.0554    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5582    1.0615   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4013    0.6194    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    3.0204   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    2.7704   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8534   -4.9612   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0506   -5.8530   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613   -4.4461    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7170   -2.1789    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 15 26  1  0
 11 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 26  4  1  0
 34 29  1  0
 14  7  1  0
 25 17  1  0
 35 10  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  9 43  1  0
 13 44  1  0
 15 45  1  6
 17 46  1  6
 18 47  1  0
 18 48  1  0
 19 49  1  1
 20 50  1  0
 20 51  1  0
 21 52  1  6
 22 53  1  0
 23 54  1  1
 24 55  1  0
 24 56  1  0
 24 57  1  0
 26 58  1  0
 26 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
M  END
Download

PDB for HMDB0015308 (Idarubicin)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1177                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       9.210   0.776   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       6.543   0.807   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.032  -4.495   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.912   3.918   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      11.902   0.723   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      11.902  -5.436   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.482  -1.834   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      14.595   0.776   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      14.595  -5.489   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       6.597   5.426   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       9.192  -0.763   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.797  -3.158   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.797  -1.554   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.192  -3.950   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.569  -1.587   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.569  -3.126   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.885   1.562   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.903   3.102   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.579   3.887   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.236   3.132   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.219   1.593   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.902  -0.817   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.257  -3.164   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.902  -3.896   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.236  -1.587   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.236  -3.126   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.876   0.838   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.492  -4.501   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.612  -0.763   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.612  -3.950   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.008  -1.554   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.008  -3.158   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.441  -0.697   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.441  -4.016   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.895  -1.521   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.895  -3.192   0.000  0.00  0.00           C+0
CONECT    1   11   17                                                       
CONECT    2   17   21                                                       
CONECT    3   12                                                            
CONECT    4   20                                                            
CONECT    5   22                                                            
CONECT    6   24                                                            
CONECT    7   23                                                            
CONECT    8   29                                                            
CONECT    9   30                                                            
CONECT   10   19                                                            
CONECT   11    1   13   15                                                  
CONECT   12    3   13   14   23                                             
CONECT   13   11   12                                                       
CONECT   14   12   16                                                       
CONECT   15   11   16   22                                                  
CONECT   16   14   15   24                                                  
CONECT   17    1    2   18                                                  
CONECT   18   17   19                                                       
CONECT   19   10   18   20                                                  
CONECT   20    4   19   21                                                  
CONECT   21    2   20   27                                                  
CONECT   22    5   15   25                                                  
CONECT   23    7   12   28                                                  
CONECT   24    6   16   26                                                  
CONECT   25   22   26   29                                                  
CONECT   26   24   25   30                                                  
CONECT   27   21                                                            
CONECT   28   23                                                            
CONECT   29    8   25   31                                                  
CONECT   30    9   26   32                                                  
CONECT   31   29   32   33                                                  
CONECT   32   30   31   34                                                  
CONECT   33   31   35                                                       
CONECT   34   32   36                                                       
CONECT   35   33   36                                                       
CONECT   36   34   35                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END
Download

3D PDB for HMDB0015308 (Idarubicin)

COMPND    HMDB0015308
HETATM    1  C1  UNL     1      -0.806   5.725   0.421  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.097   4.731  -0.194  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.981   5.088  -0.954  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.050   3.266   0.101  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.119   3.107   0.989  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.201   2.752   0.716  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.564   1.380   0.272  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.800   0.866   0.712  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.544   1.683   1.510  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.207  -0.407   0.336  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.400  -1.201  -0.486  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.196  -0.691  -0.910  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.363  -1.413  -1.713  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.799   0.604  -0.518  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.531   1.089  -1.026  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.459   0.833  -0.036  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.546   0.069  -0.456  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.587  -1.196   0.327  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.812  -2.031   0.049  1.00  0.00           C  
HETATM   20  N1  UNL     1      -3.523  -2.919  -1.078  1.00  0.00           N  
HETATM   21  C15 UNL     1      -4.956  -1.078  -0.319  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.843  -0.848  -1.691  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.652   0.212   0.417  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.869   1.040   0.654  1.00  0.00           C  
HETATM   25  O7  UNL     1      -3.668   0.871  -0.278  1.00  0.00           O  
HETATM   26  C18 UNL     1      -0.352   2.590  -1.200  1.00  0.00           C  
HETATM   27  C19 UNL     1       2.828  -2.535  -0.879  1.00  0.00           C  
HETATM   28  O8  UNL     1       2.143  -3.295  -1.617  1.00  0.00           O  
HETATM   29  C20 UNL     1       4.120  -3.106  -0.434  1.00  0.00           C  
HETATM   30  C21 UNL     1       4.508  -4.373  -0.818  1.00  0.00           C  
HETATM   31  C22 UNL     1       5.709  -4.858  -0.382  1.00  0.00           C  
HETATM   32  C23 UNL     1       6.495  -4.062   0.428  1.00  0.00           C  
HETATM   33  C24 UNL     1       6.101  -2.798   0.808  1.00  0.00           C  
HETATM   34  C25 UNL     1       4.886  -2.307   0.367  1.00  0.00           C  
HETATM   35  C26 UNL     1       4.473  -0.965   0.773  1.00  0.00           C  
HETATM   36  O9  UNL     1       5.237  -0.299   1.510  1.00  0.00           O  
HETATM   37  H1  UNL     1      -1.464   6.211  -0.344  1.00  0.00           H  
HETATM   38  H2  UNL     1      -0.238   6.559   0.891  1.00  0.00           H  
HETATM   39  H3  UNL     1      -1.479   5.249   1.158  1.00  0.00           H  
HETATM   40  H4  UNL     1      -0.779   2.788   1.852  1.00  0.00           H  
HETATM   41  H5  UNL     1       1.141   2.707   1.832  1.00  0.00           H  
HETATM   42  H6  UNL     1       2.047   3.446   0.454  1.00  0.00           H  
HETATM   43  H7  UNL     1       4.394   1.600   1.941  1.00  0.00           H  
HETATM   44  H8  UNL     1       0.382  -2.280  -2.112  1.00  0.00           H  
HETATM   45  H9  UNL     1      -0.756   0.666  -2.006  1.00  0.00           H  
HETATM   46  H10 UNL     1      -2.422  -0.186  -1.539  1.00  0.00           H  
HETATM   47  H11 UNL     1      -1.713  -1.813   0.033  1.00  0.00           H  
HETATM   48  H12 UNL     1      -2.441  -1.017   1.432  1.00  0.00           H  
HETATM   49  H13 UNL     1      -4.111  -2.657   0.899  1.00  0.00           H  
HETATM   50  H14 UNL     1      -2.635  -3.415  -0.827  1.00  0.00           H  
HETATM   51  H15 UNL     1      -3.266  -2.317  -1.910  1.00  0.00           H  
HETATM   52  H16 UNL     1      -5.926  -1.508  -0.040  1.00  0.00           H  
HETATM   53  H17 UNL     1      -5.158  -1.598  -2.232  1.00  0.00           H  
HETATM   54  H18 UNL     1      -4.232  -0.045   1.433  1.00  0.00           H  
HETATM   55  H19 UNL     1      -5.543   2.055   0.959  1.00  0.00           H  
HETATM   56  H20 UNL     1      -6.558   1.061  -0.215  1.00  0.00           H  
HETATM   57  H21 UNL     1      -6.401   0.619   1.554  1.00  0.00           H  
HETATM   58  H22 UNL     1      -1.278   3.020  -1.621  1.00  0.00           H  
HETATM   59  H23 UNL     1       0.479   2.770  -1.894  1.00  0.00           H  
HETATM   60  H24 UNL     1       3.853  -4.961  -1.457  1.00  0.00           H  
HETATM   61  H25 UNL     1       6.051  -5.853  -0.663  1.00  0.00           H  
HETATM   62  H26 UNL     1       7.461  -4.446   0.782  1.00  0.00           H  
HETATM   63  H27 UNL     1       6.717  -2.179   1.441  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3    4
CONECT    4    5    6   26
CONECT    5   40
CONECT    6    7   41   42
CONECT    7    8    8   14
CONECT    8    9   10
CONECT    9   43
CONECT   10   11   11   35
CONECT   11   12   27
CONECT   12   13   14   14
CONECT   13   44
CONECT   14   15
CONECT   15   16   26   45
CONECT   16   17
CONECT   17   18   25   46
CONECT   18   19   47   48
CONECT   19   20   21   49
CONECT   20   50   51
CONECT   21   22   23   52
CONECT   22   53
CONECT   23   24   25   54
CONECT   24   55   56   57
CONECT   26   58   59
CONECT   27   28   28   29
CONECT   29   30   30   34
CONECT   30   31   60
CONECT   31   32   32   61
CONECT   32   33   62
CONECT   33   34   34   63
CONECT   34   35
CONECT   35   36   36
END
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SMILES for HMDB0015308 (Idarubicin)

C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
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INCHI for HMDB0015308 (Idarubicin)

InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1S,3S)-3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydronaphthacen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosideChEBI
4-DemethoxydaunomycinChEBI
4-DemethoxydaunorubicinChEBI
ZavedosKegg
(1S,3S)-3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydronaphthacen-1-yl 3-amino-2,3,6-trideoxy-a-L-lyxo-hexopyranosideGenerator
(1S,3S)-3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydronaphthacen-1-yl 3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosideGenerator
4 DesmethoxydaunorubicinHMDB
IMI30HMDB
4-DesmethoxydaunorubicinHMDB
Hydrochloride, idarubicinHMDB
4 DemethoxydaunorubicinHMDB
IMI 30HMDB
IMI-30HMDB
Idarubicin hydrochlorideHMDB
Chemical FormulaC26H27NO9
Average Molecular Weight497.4939
Monoisotopic Molecular Weight497.168581467
IUPAC Name(7S,9S)-9-acetyl-7-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,9,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
Traditional Nameidarubicin
CAS Registry Number58957-92-9
SMILES
C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
InChI Identifier
InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1
InChI KeyXDXDZDZNSLXDNA-TZNDIEGXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Aralkylamine
  • N-alkylpiperazine
  • N-methylpiperazine
  • 1,4-diazinane
  • Piperazine
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.77 g/LNot Available
LogP0.2Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.77 g/LALOGPS
logP1.69ALOGPS
logP1.9ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)9.55ChemAxon
pKa (Strongest Basic)8.95ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area176.61 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity126.43 m³·mol⁻¹ChemAxon
Polarizability50.33 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+213.6931661259
DarkChem[M-H]-205.4931661259
DeepCCS[M+H]+210.73830932474
DeepCCS[M-H]-208.91330932474
DeepCCS[M-2H]-242.42930932474
DeepCCS[M+Na]+216.34430932474
AllCCS[M+H]+215.432859911
AllCCS[M+H-H2O]+213.532859911
AllCCS[M+NH4]+217.132859911
AllCCS[M+Na]+217.632859911
AllCCS[M-H]-214.232859911
AllCCS[M+Na-2H]-215.432859911
AllCCS[M+HCOO]-216.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IdarubicinC[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O4535.8Standard polar33892256
IdarubicinC[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O3946.6Standard non polar33892256
IdarubicinC[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O4394.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Idarubicin,1TMS,isomer #1CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14062.9Semi standard non polar33892256
Idarubicin,1TMS,isomer #2CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14081.9Semi standard non polar33892256
Idarubicin,1TMS,isomer #3CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14074.2Semi standard non polar33892256
Idarubicin,1TMS,isomer #4CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14073.2Semi standard non polar33892256
Idarubicin,1TMS,isomer #5C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14012.4Semi standard non polar33892256
Idarubicin,1TMS,isomer #6CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14067.9Semi standard non polar33892256
Idarubicin,2TMS,isomer #1CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13994.8Semi standard non polar33892256
Idarubicin,2TMS,isomer #10CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14025.1Semi standard non polar33892256
Idarubicin,2TMS,isomer #11C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C13945.2Semi standard non polar33892256
Idarubicin,2TMS,isomer #12CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13999.6Semi standard non polar33892256
Idarubicin,2TMS,isomer #13C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C13949.1Semi standard non polar33892256
Idarubicin,2TMS,isomer #14CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13990.1Semi standard non polar33892256
Idarubicin,2TMS,isomer #15C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13923.2Semi standard non polar33892256
Idarubicin,2TMS,isomer #16CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13999.2Semi standard non polar33892256
Idarubicin,2TMS,isomer #2CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13993.1Semi standard non polar33892256
Idarubicin,2TMS,isomer #3CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14005.0Semi standard non polar33892256
Idarubicin,2TMS,isomer #4C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13936.4Semi standard non polar33892256
Idarubicin,2TMS,isomer #5CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13985.0Semi standard non polar33892256
Idarubicin,2TMS,isomer #6CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14006.3Semi standard non polar33892256
Idarubicin,2TMS,isomer #7CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14008.7Semi standard non polar33892256
Idarubicin,2TMS,isomer #8C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C13936.9Semi standard non polar33892256
Idarubicin,2TMS,isomer #9CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13972.0Semi standard non polar33892256
Idarubicin,3TMS,isomer #1CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13949.7Semi standard non polar33892256
Idarubicin,3TMS,isomer #10C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13885.8Semi standard non polar33892256
Idarubicin,3TMS,isomer #11CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13966.8Semi standard non polar33892256
Idarubicin,3TMS,isomer #12CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C13972.8Semi standard non polar33892256
Idarubicin,3TMS,isomer #13C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C13895.4Semi standard non polar33892256
Idarubicin,3TMS,isomer #14CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13940.3Semi standard non polar33892256
Idarubicin,3TMS,isomer #15C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C13888.9Semi standard non polar33892256
Idarubicin,3TMS,isomer #16CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13946.7Semi standard non polar33892256
Idarubicin,3TMS,isomer #17C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13882.2Semi standard non polar33892256
Idarubicin,3TMS,isomer #18CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13963.2Semi standard non polar33892256
Idarubicin,3TMS,isomer #19C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C13893.4Semi standard non polar33892256
Idarubicin,3TMS,isomer #2CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13956.8Semi standard non polar33892256
Idarubicin,3TMS,isomer #20CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13960.5Semi standard non polar33892256
Idarubicin,3TMS,isomer #21C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13888.2Semi standard non polar33892256
Idarubicin,3TMS,isomer #22CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13977.2Semi standard non polar33892256
Idarubicin,3TMS,isomer #23C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13892.9Semi standard non polar33892256
Idarubicin,3TMS,isomer #24CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13980.1Semi standard non polar33892256
Idarubicin,3TMS,isomer #25C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13960.3Semi standard non polar33892256
Idarubicin,3TMS,isomer #3C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13883.9Semi standard non polar33892256
Idarubicin,3TMS,isomer #4CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13926.6Semi standard non polar33892256
Idarubicin,3TMS,isomer #5CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13946.6Semi standard non polar33892256
Idarubicin,3TMS,isomer #6C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13884.5Semi standard non polar33892256
Idarubicin,3TMS,isomer #7CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13928.6Semi standard non polar33892256
Idarubicin,3TMS,isomer #8C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13882.8Semi standard non polar33892256
Idarubicin,3TMS,isomer #9CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13936.7Semi standard non polar33892256
Idarubicin,4TMS,isomer #1CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13928.2Semi standard non polar33892256
Idarubicin,4TMS,isomer #10C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13868.0Semi standard non polar33892256
Idarubicin,4TMS,isomer #11CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13987.9Semi standard non polar33892256
Idarubicin,4TMS,isomer #12C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13876.4Semi standard non polar33892256
Idarubicin,4TMS,isomer #13CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13989.8Semi standard non polar33892256
Idarubicin,4TMS,isomer #14C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13956.2Semi standard non polar33892256
Idarubicin,4TMS,isomer #15C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C13860.8Semi standard non polar33892256
Idarubicin,4TMS,isomer #16CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13947.5Semi standard non polar33892256
Idarubicin,4TMS,isomer #17C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13876.9Semi standard non polar33892256
Idarubicin,4TMS,isomer #18CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13987.9Semi standard non polar33892256
Idarubicin,4TMS,isomer #19C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13882.7Semi standard non polar33892256
Idarubicin,4TMS,isomer #2C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13866.8Semi standard non polar33892256
Idarubicin,4TMS,isomer #20CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13990.7Semi standard non polar33892256
Idarubicin,4TMS,isomer #21C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13953.8Semi standard non polar33892256
Idarubicin,4TMS,isomer #22C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13881.0Semi standard non polar33892256
Idarubicin,4TMS,isomer #23CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13985.6Semi standard non polar33892256
Idarubicin,4TMS,isomer #24C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13955.7Semi standard non polar33892256
Idarubicin,4TMS,isomer #25C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13960.3Semi standard non polar33892256
Idarubicin,4TMS,isomer #3CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13914.0Semi standard non polar33892256
Idarubicin,4TMS,isomer #4C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13865.6Semi standard non polar33892256
Idarubicin,4TMS,isomer #5CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13920.1Semi standard non polar33892256
Idarubicin,4TMS,isomer #6C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13862.3Semi standard non polar33892256
Idarubicin,4TMS,isomer #7CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13979.5Semi standard non polar33892256
Idarubicin,4TMS,isomer #8C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13848.3Semi standard non polar33892256
Idarubicin,4TMS,isomer #9CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13930.9Semi standard non polar33892256
Idarubicin,5TMS,isomer #1C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13862.0Semi standard non polar33892256
Idarubicin,5TMS,isomer #1C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14209.8Standard non polar33892256
Idarubicin,5TMS,isomer #1C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C15006.6Standard polar33892256
Idarubicin,5TMS,isomer #10C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13974.1Semi standard non polar33892256
Idarubicin,5TMS,isomer #10C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14308.2Standard non polar33892256
Idarubicin,5TMS,isomer #10C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14737.4Standard polar33892256
Idarubicin,5TMS,isomer #11C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13971.3Semi standard non polar33892256
Idarubicin,5TMS,isomer #11C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14337.7Standard non polar33892256
Idarubicin,5TMS,isomer #11C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14773.7Standard polar33892256
Idarubicin,5TMS,isomer #12C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13898.0Semi standard non polar33892256
Idarubicin,5TMS,isomer #12C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14287.5Standard non polar33892256
Idarubicin,5TMS,isomer #12C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14911.9Standard polar33892256
Idarubicin,5TMS,isomer #13CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14010.0Semi standard non polar33892256
Idarubicin,5TMS,isomer #13CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14420.0Standard non polar33892256
Idarubicin,5TMS,isomer #13CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14820.3Standard polar33892256
Idarubicin,5TMS,isomer #14C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13978.5Semi standard non polar33892256
Idarubicin,5TMS,isomer #14C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14348.2Standard non polar33892256
Idarubicin,5TMS,isomer #14C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14942.8Standard polar33892256
Idarubicin,5TMS,isomer #15C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13977.8Semi standard non polar33892256
Idarubicin,5TMS,isomer #15C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14384.3Standard non polar33892256
Idarubicin,5TMS,isomer #15C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14984.8Standard polar33892256
Idarubicin,5TMS,isomer #16C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C13950.1Semi standard non polar33892256
Idarubicin,5TMS,isomer #16C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14300.3Standard non polar33892256
Idarubicin,5TMS,isomer #16C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C14926.0Standard polar33892256
Idarubicin,5TMS,isomer #2CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13952.9Semi standard non polar33892256
Idarubicin,5TMS,isomer #2CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14380.0Standard non polar33892256
Idarubicin,5TMS,isomer #2CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14574.5Standard polar33892256
Idarubicin,5TMS,isomer #3C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13874.6Semi standard non polar33892256
Idarubicin,5TMS,isomer #3C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14297.7Standard non polar33892256
Idarubicin,5TMS,isomer #3C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14683.5Standard polar33892256
Idarubicin,5TMS,isomer #4CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14019.8Semi standard non polar33892256
Idarubicin,5TMS,isomer #4CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14419.3Standard non polar33892256
Idarubicin,5TMS,isomer #4CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14619.6Standard polar33892256
Idarubicin,5TMS,isomer #5C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13885.1Semi standard non polar33892256
Idarubicin,5TMS,isomer #5C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14344.7Standard non polar33892256
Idarubicin,5TMS,isomer #5C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14730.6Standard polar33892256
Idarubicin,5TMS,isomer #6CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14021.1Semi standard non polar33892256
Idarubicin,5TMS,isomer #6CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14462.2Standard non polar33892256
Idarubicin,5TMS,isomer #6CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14667.6Standard polar33892256
Idarubicin,5TMS,isomer #7C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13973.7Semi standard non polar33892256
Idarubicin,5TMS,isomer #7C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14384.7Standard non polar33892256
Idarubicin,5TMS,isomer #7C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14789.9Standard polar33892256
Idarubicin,5TMS,isomer #8C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C13877.0Semi standard non polar33892256
Idarubicin,5TMS,isomer #8C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14258.2Standard non polar33892256
Idarubicin,5TMS,isomer #8C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14677.5Standard polar33892256
Idarubicin,5TMS,isomer #9CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14001.9Semi standard non polar33892256
Idarubicin,5TMS,isomer #9CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14382.5Standard non polar33892256
Idarubicin,5TMS,isomer #9CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C14611.9Standard polar33892256
Idarubicin,1TBDMS,isomer #1CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C14278.1Semi standard non polar33892256
Idarubicin,1TBDMS,isomer #2CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14291.1Semi standard non polar33892256
Idarubicin,1TBDMS,isomer #3CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14289.0Semi standard non polar33892256
Idarubicin,1TBDMS,isomer #4CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14287.0Semi standard non polar33892256
Idarubicin,1TBDMS,isomer #5C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14232.8Semi standard non polar33892256
Idarubicin,1TBDMS,isomer #6CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C14296.4Semi standard non polar33892256
Idarubicin,2TBDMS,isomer #1CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C14410.9Semi standard non polar33892256
Idarubicin,2TBDMS,isomer #10CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14409.5Semi standard non polar33892256
Idarubicin,2TBDMS,isomer #11C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14360.3Semi standard non polar33892256
Idarubicin,2TBDMS,isomer #12CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C14413.8Semi standard non polar33892256
Idarubicin,2TBDMS,isomer #13C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14378.0Semi standard non polar33892256
Idarubicin,2TBDMS,isomer #14CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C14416.9Semi standard non polar33892256
Idarubicin,2TBDMS,isomer #15C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C14365.0Semi standard non polar33892256
Idarubicin,2TBDMS,isomer #16CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C14467.4Semi standard non polar33892256
Idarubicin,2TBDMS,isomer #2CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C14398.2Semi standard non polar33892256
Idarubicin,2TBDMS,isomer #3CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C14398.8Semi standard non polar33892256
Idarubicin,2TBDMS,isomer #4C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C14378.9Semi standard non polar33892256
Idarubicin,2TBDMS,isomer #5CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C14405.3Semi standard non polar33892256
Idarubicin,2TBDMS,isomer #6CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14416.0Semi standard non polar33892256
Idarubicin,2TBDMS,isomer #7CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14415.9Semi standard non polar33892256
Idarubicin,2TBDMS,isomer #8C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14369.9Semi standard non polar33892256
Idarubicin,2TBDMS,isomer #9CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C14420.8Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #1CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C14529.2Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #10C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C14479.4Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #11CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C14625.2Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #12CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14529.6Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #13C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14485.5Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #14CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C14547.9Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #15C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14479.1Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #16CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C14540.7Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #17C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C14480.0Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #18CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C14632.8Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #19C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C14439.1Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #2CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C14528.0Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #20CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C14511.4Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #21C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C14453.5Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #22CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C14638.5Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #23C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C14468.5Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #24CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C14641.6Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #25C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C14610.8Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C14511.3Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #4CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C14538.9Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #5CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C14489.7Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #6C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C14477.1Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #7CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C14505.3Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #8C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C14463.8Semi standard non polar33892256
Idarubicin,3TBDMS,isomer #9CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C14497.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Idarubicin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9001300000-2de3fa2c7773861d551e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idarubicin GC-MS (2 TMS) - 70eV, Positivesplash10-004i-9201235000-1667e96cf86211584cde2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idarubicin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Idarubicin , positive-QTOFsplash10-000x-0393000000-ddc13e189dad3ac7e41a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Idarubicin 35V, Positive-QTOFsplash10-000x-1593000000-69c216582ee995c4994a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Idarubicin 35V, Negative-QTOFsplash10-0002-0009200000-bc576e831293830ef01e2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idarubicin 10V, Positive-QTOFsplash10-0fsj-0007900000-f98135a681be27de52fd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idarubicin 20V, Positive-QTOFsplash10-0uxr-0329100000-be91546e966302a561392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idarubicin 40V, Positive-QTOFsplash10-0udi-9257000000-7462490f63ce54df520d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idarubicin 10V, Negative-QTOFsplash10-0002-1104900000-b9f2288cd69935e73d742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idarubicin 20V, Negative-QTOFsplash10-016s-2109400000-e516d0132a62935de3792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idarubicin 40V, Negative-QTOFsplash10-014i-3119000000-f69c0c8721bcd3c2b66e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idarubicin 10V, Positive-QTOFsplash10-001i-0008900000-85b3a0d465f7ec214bae2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idarubicin 20V, Positive-QTOFsplash10-001r-0409600000-cd3feeae87163d339d812021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idarubicin 40V, Positive-QTOFsplash10-08gr-9632700000-6a3e9d575e1fa19c841d2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idarubicin 10V, Negative-QTOFsplash10-0002-0004900000-d3fce72bd7a4bc2619052021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idarubicin 20V, Negative-QTOFsplash10-0a4i-0009000000-fd6d8e90c9f112c7cdd12021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idarubicin 40V, Negative-QTOFsplash10-00ls-1009100000-00fb149725f7857256562021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01177 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01177 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01177
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID39117
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIdarubicin
METLIN IDNot Available
PubChem Compound42890
PDB IDNot Available
ChEBI ID42068
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Cytochrome P450 2C9
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:
CYP2C9
Uniprot ID:
P11712
Molecular weight:
55627.365
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
2. Cytochrome P450 2D6
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:
CYP2D6
Uniprot ID:
P10635
Molecular weight:
55768.94
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
3. DNA topoisomerase 2-alpha
General function:
Involved in sequence-specific DNA binding transcription factor activity
Specific function:
Control of topological states of DNA by transient breakage and subsequent rejoining of DNA strands. Topoisomerase II makes double-strand breaks
Gene Name:
TOP2A
Uniprot ID:
P11388
Molecular weight:
174383.9
References
  1. Willmore E, Errington F, Tilby MJ, Austin CA: Formation and longevity of idarubicin-induced DNA topoisomerase II cleavable complexes in K562 human leukaemia cells. Biochem Pharmacol. 2002 May 15;63(10):1807-15. [PubMed:12034365 ]
  2. Zhou R, Wang Y, Gruber A, Larsson R, Castanos-Velez E, Liliemark E: Topoisomerase II-mediated alterations of K562 drug resistant sublines. Med Oncol. 1999 Sep;16(3):191-8. [PubMed:10523799 ]
  3. De Renzo A, Santoro LF, Notaro R, Pane F, Buonaiuto MR, Luciano L, Rotoli B: Acute promyelocytic leukemia after treatment for non-Hodgkin's lymphoma with drugs targeting topoisomerase II. Am J Hematol. 1999 Apr;60(4):300-4. [PubMed:10203104 ]
  4. Gonzalez-Cid M, Fundia AF, Cuello MT, Larripa I: Correlation between chromosome damage and apoptosis induced by fludarabine and idarubicin in normal human lymphocytes. Toxicology. 2002 Feb 28;171(2-3):215-22. [PubMed:11836027 ]
  5. Bigioni M, Zunino F, Capranico G: Base mutation analysis of topoisomerase II-idarubicin-DNA ternary complex formation. Evidence for enzyme subunit cooperativity in DNA cleavage. Nucleic Acids Res. 1994 Jun 25;22(12):2274-81. [PubMed:8036155 ]
  6. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Transporters

Enzyme Details
1. Multidrug resistance-associated protein 1
General function:
Involved in ATP binding
Specific function:
Mediates export of organic anions and drugs from the cytoplasm. Mediates ATP-dependent transport of glutathione and glutathione conjugates, leukotriene C4, estradiol-17-beta-o- glucuronide, methotrexate, antiviral drugs and other xenobiotics. Confers resistance to anticancer drugs. Hydrolyzes ATP with low efficiency
Gene Name:
ABCC1
Uniprot ID:
P33527
Molecular weight:
171589.5
References
  1. Heijn M, Hooijberg JH, Scheffer GL, Szabo G, Westerhoff HV, Lankelma J: Anthracyclines modulate multidrug resistance protein (MRP) mediated organic anion transport. Biochim Biophys Acta. 1997 May 22;1326(1):12-22. [PubMed:9188796 ]