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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5)transporters (2) Show 7 proteins XML

enzymes (5)transporters (2) Show 7 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:04 UTC

HMDB ID

HMDB0015672

Secondary Accession Numbers

HMDB15672

Metabolite Identification

Common Name

Cabazitaxel

Description

Cabazitaxel, also known as jevtana or taxoid XRP6258, belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). Two of these metabolites are active demethylated derivatives of cabaxitaxel and referred to as RPR112698 and RPR123142 respectively. Cabazitaxel is a drug which is used for treatment of patients with hormone-refractory metastatic prostate cancer previously treated with a docetaxel-containing treatment regimen. Cabazitaxel is an extremely weak basic (essentially neutral) compound (based on its pKa). Cabazitaxel binds to tubulin and promotes its assembly into microtubules while simultaneously inhibiting disassembly. Cabazitaxel is used to treat people with prostate cancer that has progressed after treatment with other anti-cancer medicines, including docetaxel. Anticipated complications of overdose include exacerbation of adverse reactions such as bone marrow suppression and gastrointestinal disorders. Cabazitaxel may cause serious side effects including neutropenia, hypersensitivity reactions, gastrointestinal symptoms, and renal failure.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241214192D          

 67 72  0  0  0  0            999 V2000
    1.0100    0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.1523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1849   -0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -0.8668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4224   -0.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    1.2767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6600    0.5621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2475    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    0.9747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6600   -0.2629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3744   -0.6754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0889   -0.2629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0889    0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -1.3209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8349    0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    1.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    2.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    2.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    1.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786   -0.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609   -1.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -2.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -2.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225   -2.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -2.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188   -2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -3.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312   -2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562   -2.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649   -3.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -1.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6887    0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959   -0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491   -0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419    0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -0.5311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4483   -0.0596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7015   -0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    0.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   -1.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197    0.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -1.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -2.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -3.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -4.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -4.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383   -1.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649    0.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -0.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -2.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    1.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    0.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713    1.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034    0.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  1  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 50  1  6  0  0  0
  8 11  1  0  0  0  0
 12  8  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  9 19  2  0  0  0  0
  7 20  1  1  0  0  0
 20 21  1  0  0  0  0
  8 22  1  1  0  0  0
 11 23  1  1  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 25  1  0  0  0  0
 13 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 16 31  1  6  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 31  1  0  0  0  0
 38 39  2  0  0  0  0
  5 40  1  1  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 47 45  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 48 52  1  1  0  0  0
 47 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 54 60  2  0  0  0  0
 48 61  1  6  0  0  0
  3 62  1  1  0  0  0
 16 63  1  1  0  0  0
  7 64  1  6  0  0  0
 12 65  1  6  0  0  0
 11 66  1  6  0  0  0
 14 67  1  6  0  0  0
M  END

HMDB0015672
     RDKit          3D
Cabazitaxel
117122  0  0  0  0  0  0  0  0999 V2000
   -4.3075   -4.4454   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9687   -3.4009   -0.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3775   -2.1603   -0.7588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2473   -1.2709   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235    0.0644   -1.7996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5192    1.1368   -1.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    1.4507   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869    0.5556   -0.7997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6783    1.3354   -1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    0.7729   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    1.5693   -3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -0.4414   -2.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701   -0.3477    0.2144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5395    0.4346    1.3564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9416    1.7949    1.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867    2.4011    2.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    1.6823    3.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513    3.8171    2.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659    4.6533    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871    5.9903    1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183    6.5543    2.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1185    5.7290    3.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7896    4.3874    3.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    0.2649    1.8046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9300    1.2687    2.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    0.3955    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -0.8473    0.4710 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2030   -0.7398   -0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -0.9320   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3171   -1.2335   -0.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685   -0.8127   -2.5959 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2375   -1.5633   -2.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.6489   -2.7584 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4633    0.9221   -1.6799 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737    1.1884   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715    2.1294    0.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258    0.3725   -0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338    0.7213    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3984   -0.2252    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3752    0.5742    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6722    2.1718    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362    0.7241   -4.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012    1.7923   -4.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0808    1.9158   -5.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9991    0.9505   -6.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1455   -0.1113   -6.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579   -0.2358   -4.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -2.1194    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -3.2961   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -2.0901    1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175   -3.2358    1.4206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9065   -3.8847    2.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   -5.2295    2.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737   -2.6941    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845   -3.4929    1.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086   -1.5495    0.5475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1161   -1.3013    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302   -1.0111    2.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -0.8796    3.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   -1.1900    3.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678   -4.2958   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027   -5.3644   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -4.6468   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566   -2.3510   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2724   -1.1305   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3994   -1.8337   -2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    0.1549   -2.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503    1.2122    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420    2.5475   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553    0.9123   -3.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214    2.2610   -3.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    2.1987   -2.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015   -0.7910   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815    0.0241    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818    4.2163    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684    6.6166    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9742    7.6158    2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7039    6.1790    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304    3.7970    4.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788    0.9773    3.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    0.8896   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110    1.0876    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -0.9616    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -1.0682   -3.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   -1.5464   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401    1.2364   -2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    1.9923   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60115  1  0
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 60117  1  0
M  END


  Mrv0541 02241214192D          

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M  END
> <DATABASE_ID>
HMDB0015672

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1

> <INCHI_KEY>
BMQGVNUXMIRLCK-OAGWZNDDSA-N

> <FORMULA>
C45H57NO14

> <MOLECULAR_WEIGHT>
835.9324

> <EXACT_MASS>
835.377905537

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
86.3907146743966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
4.203043962333334

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.181431947244487

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.967098776181363

> <JCHEM_PKA_STRONGEST_BASIC>
-3.554837636886564

> <JCHEM_POLAR_SURFACE_AREA>
202.45

> <JCHEM_REFRACTIVITY>
213.40410000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cabazitaxel

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015672
     RDKit          3D
Cabazitaxel
117122  0  0  0  0  0  0  0  0999 V2000
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   -4.3775   -2.1603   -0.7588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2473   -1.2709   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235    0.0644   -1.7996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5192    1.1368   -1.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    1.4507   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869    0.5556   -0.7997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6783    1.3354   -1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8336    1.5693   -3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -0.4414   -2.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701   -0.3477    0.2144 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.885   1.049   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.345   1.049   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.425  -0.284   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.345  -1.618   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.885  -1.618   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.655  -0.284   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.655   2.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.965   1.049   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.195   2.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.425   2.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.299   1.819   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.965  -0.491   0.000  0.00  0.00           C+0
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HETATM   15  C   UNK     0       7.633   1.049   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.079  -2.466   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.425   1.049   0.000  0.00  0.00           C+0
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HETATM   21  C   UNK     0       2.655   5.358   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.189   2.537   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.698   3.307   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.185   3.706   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.547  -1.754   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.186  -2.594   0.000  0.00  0.00           C+0
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HETATM   28  C   UNK     0       6.299  -4.236   0.000  0.00  0.00           C+0
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HETATM   36  C   UNK     0       0.214  -6.450   0.000  0.00  0.00           C+0
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HETATM   63  H   UNK     0       4.840  -3.805   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.566   3.472   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.299   0.279   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.786   2.218   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.966   0.279   0.000  0.00  0.00           H+0
CONECT    1    2    7    6                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4   50   62                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   16   40                                             
CONECT    6    5    1   17   18                                             
CONECT    7    1    9   20   64                                             
CONECT    8    9   11   12   22                                             
CONECT    9    8    7   19                                                  
CONECT   10    2                                                            
CONECT   11    8   15   23   66                                             
CONECT   12    8   13   16   65                                             
CONECT   13   12   14   26   27                                             
CONECT   14   13   15   25   67                                             
CONECT   15   14   11                                                       
CONECT   16    5   12   31   63                                             
CONECT   17    6                                                            
CONECT   18    6                                                            
CONECT   19    9                                                            
CONECT   20    7   21                                                       
CONECT   21   20                                                            
CONECT   22    8                                                            
CONECT   23   11   24                                                       
CONECT   24   23                                                            
CONECT   25   14   26                                                       
CONECT   26   13   25                                                       
CONECT   27   13   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   16   38                                                       
CONECT   32   33   37                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32   38                                                  
CONECT   38   37   31   39                                                  
CONECT   39   38                                                            
CONECT   40    5                                                            
CONECT   41   42   46                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45   41                                                       
CONECT   47   45   48   53                                                  
CONECT   48   47   49   52   61                                             
CONECT   49   48   50   51                                                  
CONECT   50    3   49                                                       
CONECT   51   49                                                            
CONECT   52   48                                                            
CONECT   53   47   54                                                       
CONECT   54   53   55   60                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56                                                            
CONECT   60   54                                                            
CONECT   61   48                                                            
CONECT   62    3                                                            
CONECT   63   16                                                            
CONECT   64    7                                                            
CONECT   65   12                                                            
CONECT   66   11                                                            
CONECT   67   14                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  144    0
END

COMPND    HMDB0015672
HETATM    1  C1  UNL     1      -4.307  -4.445  -1.213  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.969  -3.401  -0.580  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.377  -2.160  -0.759  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.247  -1.271  -1.585  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.624   0.064  -1.800  1.00  0.00           C  
HETATM    6  O2  UNL     1      -5.519   1.137  -1.593  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.803   1.451  -0.410  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.687   0.556  -0.800  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.678   1.335  -1.486  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.881   0.773  -2.474  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.834   1.569  -3.191  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.073  -0.441  -2.747  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.070  -0.348   0.214  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.540   0.435   1.356  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.942   1.795   1.408  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.687   2.401   2.371  1.00  0.00           C  
HETATM   17  O6  UNL     1      -4.057   1.682   3.301  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.051   3.817   2.352  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.666   4.653   1.331  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.987   5.990   1.309  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.718   6.554   2.324  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.119   5.729   3.367  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.790   4.387   3.378  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.115   0.265   1.805  1.00  0.00           C  
HETATM   25  O7  UNL     1      -0.930   1.269   2.768  1.00  0.00           O  
HETATM   26  C19 UNL     1      -0.024   0.396   0.828  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.754  -0.847   0.471  1.00  0.00           C  
HETATM   28  O8  UNL     1       1.203  -0.740  -0.883  1.00  0.00           O  
HETATM   29  C21 UNL     1       2.514  -0.932  -1.215  1.00  0.00           C  
HETATM   30  O9  UNL     1       3.317  -1.234  -0.299  1.00  0.00           O  
HETATM   31  C22 UNL     1       3.068  -0.813  -2.596  1.00  0.00           C  
HETATM   32  O10 UNL     1       4.237  -1.563  -2.620  1.00  0.00           O  
HETATM   33  C23 UNL     1       3.608   0.649  -2.758  1.00  0.00           C  
HETATM   34  N1  UNL     1       4.463   0.922  -1.680  1.00  0.00           N  
HETATM   35  C24 UNL     1       5.274   1.188  -0.651  1.00  0.00           C  
HETATM   36  O11 UNL     1       5.172   2.129   0.181  1.00  0.00           O  
HETATM   37  O12 UNL     1       6.426   0.372  -0.370  1.00  0.00           O  
HETATM   38  C25 UNL     1       7.234   0.721   0.730  1.00  0.00           C  
HETATM   39  C26 UNL     1       8.398  -0.225   0.867  1.00  0.00           C  
HETATM   40  C27 UNL     1       6.375   0.574   1.980  1.00  0.00           C  
HETATM   41  C28 UNL     1       7.672   2.172   0.660  1.00  0.00           C  
HETATM   42  C29 UNL     1       4.436   0.724  -4.014  1.00  0.00           C  
HETATM   43  C30 UNL     1       5.301   1.792  -4.207  1.00  0.00           C  
HETATM   44  C31 UNL     1       6.081   1.916  -5.344  1.00  0.00           C  
HETATM   45  C32 UNL     1       5.999   0.951  -6.317  1.00  0.00           C  
HETATM   46  C33 UNL     1       5.145  -0.111  -6.135  1.00  0.00           C  
HETATM   47  C34 UNL     1       4.358  -0.236  -4.986  1.00  0.00           C  
HETATM   48  C35 UNL     1      -0.001  -2.119   0.692  1.00  0.00           C  
HETATM   49  C36 UNL     1       0.297  -3.296  -0.141  1.00  0.00           C  
HETATM   50  C37 UNL     1      -0.907  -2.090   1.641  1.00  0.00           C  
HETATM   51  C38 UNL     1      -1.817  -3.236   1.421  1.00  0.00           C  
HETATM   52  O13 UNL     1      -1.906  -3.885   2.673  1.00  0.00           O  
HETATM   53  C39 UNL     1      -1.557  -5.230   2.584  1.00  0.00           C  
HETATM   54  C40 UNL     1      -3.174  -2.694   1.139  1.00  0.00           C  
HETATM   55  O14 UNL     1      -3.985  -3.493   1.550  1.00  0.00           O  
HETATM   56  C41 UNL     1      -3.909  -1.549   0.548  1.00  0.00           C  
HETATM   57  C42 UNL     1      -5.116  -1.301   1.366  1.00  0.00           C  
HETATM   58  C43 UNL     1      -0.930  -1.011   2.672  1.00  0.00           C  
HETATM   59  C44 UNL     1       0.390  -0.880   3.399  1.00  0.00           C  
HETATM   60  C45 UNL     1      -1.995  -1.190   3.675  1.00  0.00           C  
HETATM   61  H1  UNL     1      -4.268  -4.296  -2.322  1.00  0.00           H  
HETATM   62  H2  UNL     1      -4.903  -5.364  -1.041  1.00  0.00           H  
HETATM   63  H3  UNL     1      -3.290  -4.647  -0.813  1.00  0.00           H  
HETATM   64  H4  UNL     1      -3.457  -2.351  -1.369  1.00  0.00           H  
HETATM   65  H5  UNL     1      -6.272  -1.131  -1.193  1.00  0.00           H  
HETATM   66  H6  UNL     1      -5.399  -1.834  -2.560  1.00  0.00           H  
HETATM   67  H7  UNL     1      -4.315   0.155  -2.870  1.00  0.00           H  
HETATM   68  H8  UNL     1      -5.450   1.212   0.424  1.00  0.00           H  
HETATM   69  H9  UNL     1      -4.542   2.548  -0.385  1.00  0.00           H  
HETATM   70  H10 UNL     1      -0.255   0.912  -3.838  1.00  0.00           H  
HETATM   71  H11 UNL     1      -1.421   2.261  -3.862  1.00  0.00           H  
HETATM   72  H12 UNL     1      -0.240   2.199  -2.525  1.00  0.00           H  
HETATM   73  H13 UNL     1      -2.202  -0.791  -0.371  1.00  0.00           H  
HETATM   74  H14 UNL     1      -3.081   0.024   2.276  1.00  0.00           H  
HETATM   75  H15 UNL     1      -3.082   4.216   0.517  1.00  0.00           H  
HETATM   76  H16 UNL     1      -3.668   6.617   0.494  1.00  0.00           H  
HETATM   77  H17 UNL     1      -4.974   7.616   2.311  1.00  0.00           H  
HETATM   78  H18 UNL     1      -5.704   6.179   4.183  1.00  0.00           H  
HETATM   79  H19 UNL     1      -5.130   3.797   4.211  1.00  0.00           H  
HETATM   80  H20 UNL     1      -0.779   0.977   3.667  1.00  0.00           H  
HETATM   81  H21 UNL     1      -0.304   0.890  -0.126  1.00  0.00           H  
HETATM   82  H22 UNL     1       0.811   1.088   1.200  1.00  0.00           H  
HETATM   83  H23 UNL     1       1.697  -0.962   1.072  1.00  0.00           H  
HETATM   84  H24 UNL     1       2.415  -1.068  -3.385  1.00  0.00           H  
HETATM   85  H25 UNL     1       4.736  -1.546  -1.767  1.00  0.00           H  
HETATM   86  H26 UNL     1       2.740   1.236  -2.940  1.00  0.00           H  
HETATM   87  H27 UNL     1       3.685   1.992  -1.367  1.00  0.00           H  
HETATM   88  H28 UNL     1       8.231  -0.915   1.696  1.00  0.00           H  
HETATM   89  H29 UNL     1       9.328   0.339   1.107  1.00  0.00           H  
HETATM   90  H30 UNL     1       8.622  -0.745  -0.097  1.00  0.00           H  
HETATM   91  H31 UNL     1       6.105   1.573   2.400  1.00  0.00           H  
HETATM   92  H32 UNL     1       5.463  -0.019   1.781  1.00  0.00           H  
HETATM   93  H33 UNL     1       6.951   0.045   2.789  1.00  0.00           H  
HETATM   94  H34 UNL     1       7.433   2.598  -0.344  1.00  0.00           H  
HETATM   95  H35 UNL     1       7.224   2.775   1.473  1.00  0.00           H  
HETATM   96  H36 UNL     1       8.772   2.185   0.822  1.00  0.00           H  
HETATM   97  H37 UNL     1       5.362   2.540  -3.447  1.00  0.00           H  
HETATM   98  H38 UNL     1       6.736   2.754  -5.461  1.00  0.00           H  
HETATM   99  H39 UNL     1       6.615   1.057  -7.208  1.00  0.00           H  
HETATM  100  H40 UNL     1       5.063  -0.884  -6.882  1.00  0.00           H  
HETATM  101  H41 UNL     1       3.707  -1.073  -4.877  1.00  0.00           H  
HETATM  102  H42 UNL     1       0.498  -4.222   0.439  1.00  0.00           H  
HETATM  103  H43 UNL     1      -0.486  -3.449  -0.943  1.00  0.00           H  
HETATM  104  H44 UNL     1       1.216  -3.160  -0.754  1.00  0.00           H  
HETATM  105  H45 UNL     1      -1.488  -3.992   0.723  1.00  0.00           H  
HETATM  106  H46 UNL     1      -1.668  -5.633   3.617  1.00  0.00           H  
HETATM  107  H47 UNL     1      -2.267  -5.793   1.948  1.00  0.00           H  
HETATM  108  H48 UNL     1      -0.499  -5.360   2.289  1.00  0.00           H  
HETATM  109  H49 UNL     1      -5.029  -0.573   2.165  1.00  0.00           H  
HETATM  110  H50 UNL     1      -6.040  -1.062   0.815  1.00  0.00           H  
HETATM  111  H51 UNL     1      -5.390  -2.265   1.898  1.00  0.00           H  
HETATM  112  H52 UNL     1       1.034  -1.771   3.251  1.00  0.00           H  
HETATM  113  H53 UNL     1       0.268  -0.794   4.498  1.00  0.00           H  
HETATM  114  H54 UNL     1       0.942   0.065   3.112  1.00  0.00           H  
HETATM  115  H55 UNL     1      -2.902  -1.714   3.371  1.00  0.00           H  
HETATM  116  H56 UNL     1      -1.558  -1.807   4.517  1.00  0.00           H  
HETATM  117  H57 UNL     1      -2.326  -0.258   4.178  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3
CONECT    3    4   56   64
CONECT    4    5   65   66
CONECT    5    6    8   67
CONECT    6    7
CONECT    7    8   68   69
CONECT    8    9   13
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   70   71   72
CONECT   13   14   56   73
CONECT   14   15   24   74
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19   23
CONECT   19   20   75
CONECT   20   21   21   76
CONECT   21   22   77
CONECT   22   23   23   78
CONECT   23   79
CONECT   24   25   26   58
CONECT   25   80
CONECT   26   27   81   82
CONECT   27   28   48   83
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   33   84
CONECT   32   85
CONECT   33   34   42   86
CONECT   34   35   87
CONECT   35   36   36   37
CONECT   37   38
CONECT   38   39   40   41
CONECT   39   88   89   90
CONECT   40   91   92   93
CONECT   41   94   95   96
CONECT   42   43   43   47
CONECT   43   44   97
CONECT   44   45   45   98
CONECT   45   46   99
CONECT   46   47   47  100
CONECT   47  101
CONECT   48   49   50   50
CONECT   49  102  103  104
CONECT   50   51   58
CONECT   51   52   54  105
CONECT   52   53
CONECT   53  106  107  108
CONECT   54   55   55   56
CONECT   56   57
CONECT   57  109  110  111
CONECT   58   59   60
CONECT   59  112  113  114
CONECT   60  115  116  117
END

HMDB0015672
     RDKit          3D
Cabazitaxel
117122  0  0  0  0  0  0  0  0999 V2000
   -4.3075   -4.4454   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9687   -3.4009   -0.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3775   -2.1603   -0.7588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2473   -1.2709   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235    0.0644   -1.7996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5192    1.1368   -1.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    1.4507   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869    0.5556   -0.7997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6783    1.3354   -1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    0.7729   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    1.5693   -3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -0.4414   -2.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701   -0.3477    0.2144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5395    0.4346    1.3564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9416    1.7949    1.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867    2.4011    2.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    1.6823    3.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513    3.8171    2.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659    4.6533    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871    5.9903    1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183    6.5543    2.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1185    5.7290    3.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7896    4.3874    3.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    0.2649    1.8046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9300    1.2687    2.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    0.3955    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -0.8473    0.4710 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2030   -0.7398   -0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -0.9320   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3171   -1.2335   -0.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685   -0.8127   -2.5959 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2375   -1.5633   -2.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.6489   -2.7584 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4633    0.9221   -1.6799 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737    1.1884   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715    2.1294    0.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258    0.3725   -0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338    0.7213    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3984   -0.2252    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3752    0.5742    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6722    2.1718    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362    0.7241   -4.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012    1.7923   -4.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0808    1.9158   -5.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9991    0.9505   -6.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1455   -0.1113   -6.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579   -0.2358   -4.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -2.1194    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -3.2961   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -2.0901    1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175   -3.2358    1.4206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9065   -3.8847    2.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   -5.2295    2.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737   -2.6941    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845   -3.4929    1.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086   -1.5495    0.5475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1161   -1.3013    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302   -1.0111    2.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -0.8796    3.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   -1.1900    3.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9027   -5.3644   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -4.6468   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566   -2.3510   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2724   -1.1305   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2553    0.9123   -3.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214    2.2610   -3.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    2.1987   -2.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015   -0.7910   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815    0.0241    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818    4.2163    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684    6.6166    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9742    7.6158    2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7039    6.1790    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304    3.7970    4.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788    0.9773    3.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    0.8896   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110    1.0876    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -0.9616    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -1.0682   -3.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   -1.5464   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401    1.2364   -2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    1.9923   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2313   -0.9153    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3279    0.3393    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6218   -0.7452   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046    1.5732    2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628   -0.0187    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9511    0.0446    2.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4332    2.5984   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2244    2.7750    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7719    2.1854    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    2.5400   -3.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.7543   -5.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151    1.0570   -7.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625   -0.8836   -6.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075   -1.0727   -4.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978   -4.2219    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857   -3.4495   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -3.1598   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -3.9920    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683   -5.6330    3.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -5.7929    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992   -5.3600    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291   -0.5725    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0397   -1.0621    0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902   -2.2649    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -1.7715    3.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684   -0.7945    4.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420    0.0648    3.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018   -1.7145    3.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582   -1.8069    4.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257   -0.2584    4.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cabazitaxelum	ChEBI
Jevtana	Kegg
Taxoid XRP6258	HMDB
Kabazitaxel	MeSH

Chemical Formula

C₄₅H₅₇NO₁₄

Average Molecular Weight

835.9324

Monoisotopic Molecular Weight

835.377905537

IUPAC Name

(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

Traditional Name

cabazitaxel

CAS Registry Number

183133-96-2

SMILES

[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O

InChI Identifier

InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1

InChI Key

BMQGVNUXMIRLCK-OAGWZNDDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzazepines

Sub Class

Not Available

Direct Parent

Benzazepines

Alternative Parents

Substituents

Benzazepine
Azepine
Imidazole-4-carbonyl group
Aryl-aldehyde
N-substituted imidazole
Piperidine
Benzenoid
Imidazole
Azole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organic oxide
Amine
Organooxygen compound
Organonitrogen compound
Aldehyde
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

piperidines (CHEBI:71023 )
tertiary amino compound (CHEBI:71023 )
aldehyde (CHEBI:71023 )
imidazobenzazepine (CHEBI:71023 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0041 g/L	ALOGPS
logP	3.69	ALOGPS
logP	4.2	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	11.97	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	202.45 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	213.4 m³·mol⁻¹	ChemAxon
Polarizability	86.39 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	260.088	30932474
DeepCCS	[M-H]-	258.364	30932474
DeepCCS	[M-2H]-	293.134	30932474
DeepCCS	[M+Na]+	266.633	30932474
AllCCS	[M+H]+	282.0	32859911
AllCCS	[M+H-H2O]+	281.9	32859911
AllCCS	[M+NH4]+	282.1	32859911
AllCCS	[M+Na]+	282.1	32859911
AllCCS	[M-H]-	265.3	32859911
AllCCS	[M+Na-2H]-	270.3	32859911
AllCCS	[M+HCOO]-	275.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cabazitaxel	[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O	5041.6	Standard polar	33892256
Cabazitaxel	[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O	4485.1	Standard non polar	33892256
Cabazitaxel	[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O	4985.9	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cabazitaxel 10V, Positive-QTOF	splash10-0560-4210021920-cfe7bca2e816c750b927	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cabazitaxel 20V, Positive-QTOF	splash10-0a6r-8720051900-f9830c3fa7f065c90a7e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cabazitaxel 40V, Positive-QTOF	splash10-0a4i-6900480000-305aa5a26586210ddaee	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cabazitaxel 10V, Negative-QTOF	splash10-00di-6520060940-56520d63332c6b16b932	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cabazitaxel 20V, Negative-QTOF	splash10-05fr-7200090210-2482a20c2ef7e8b60901	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cabazitaxel 40V, Negative-QTOF	splash10-0ab9-9300050000-51a40ac30e5efd33b739	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cabazitaxel 10V, Positive-QTOF	splash10-057j-0390350010-f59c18861840c9edd5ac	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cabazitaxel 20V, Positive-QTOF	splash10-06w9-2790000100-ef16e22c38ab8ef57b0b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cabazitaxel 40V, Positive-QTOF	splash10-0aor-3910001000-ed8392d91c8613a519fd	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cabazitaxel 10V, Negative-QTOF	splash10-071i-6770090850-e3ffa0bcc67aa375fef1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cabazitaxel 20V, Negative-QTOF	splash10-0btl-7750090510-a6339783dd488a76cf29	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cabazitaxel 40V, Negative-QTOF	splash10-00b9-9820000000-5b21c3d5026480e5af06	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB06772	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB06772	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06772

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8029779

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cabazitaxel

METLIN ID

Not Available

PubChem Compound

9854073

PDB ID

Not Available

ChEBI ID

63584

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Galsky MD, Dritselis A, Kirkpatrick P, Oh WK: Cabazitaxel. Nat Rev Drug Discov. 2010 Sep;9(9):677-8. doi: 10.1038/nrd3254. [PubMed:20811375 ]
Nightingale G, Ryu J: Cabazitaxel (jevtana): a novel agent for metastatic castration-resistant prostate cancer. P T. 2012 Aug;37(8):440-8. [PubMed:23091336 ]
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Enzymes

Enzyme Details

1. Cytochrome P450 3A4

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 performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

Enzyme Details

2. Cytochrome P450 3A5

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.
Gene Name:: CYP3A5
Uniprot ID:: P20815
Molecular weight:: 57108.065

Enzyme Details

3. Cytochrome P450 2C8

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. In the epoxidation of arachidonic acid it generates only 14,15- and 11,12-cis-epoxyeicosatrienoic acids. It is the principal enzyme responsible for the metabolism the anti-cancer drug paclitaxel (taxol).
Gene Name:: CYP2C8
Uniprot ID:: P10632
Molecular weight:: 55824.275

Enzyme Details

4. Tubulin alpha-4A chain

General function:: Involved in structural molecule activity
Specific function:: Tubulin is the major constituent of microtubules. It binds two moles of GTP, one at an exchangeable site on the beta chain and one at a non-exchangeable site on the alpha-chain
Gene Name:: TUBA4A
Uniprot ID:: P68366
Molecular weight:: 49924.0

Enzyme Details

5. Tubulin beta-1 chain

General function:: Involved in structural molecule activity
Specific function:: Tubulin is the major constituent of microtubules. It binds two moles of GTP, one at an exchangeable site on the beta chain and one at a non-exchangeable site on the alpha-chain
Gene Name:: TUBB1
Uniprot ID:: Q9H4B7
Molecular weight:: 50326.6

Transporters

Enzyme Details

1. Multidrug resistance protein 1

General function:: Involved in ATP binding
Specific function:: Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:: ABCB1
Uniprot ID:: P08183
Molecular weight:: 141477.3

Enzyme Details

2. ATP-binding cassette sub-family G member 2

General function:: Involved in ATP binding
Specific function:: Xenobiotic transporter that may play an important role in the exclusion of xenobiotics from the brain. May be involved in brain-to-blood efflux. Appears to play a major role in the multidrug resistance phenotype of several cancer cell lines. When overexpressed, the transfected cells become resistant to mitoxantrone, daunorubicin and doxorubicin, display diminished intracellular accumulation of daunorubicin, and manifest an ATP- dependent increase in the efflux of rhodamine 123
Gene Name:: ABCG2
Uniprot ID:: Q9UNQ0
Molecular weight:: 72313.5

Showing metabocard for Cabazitaxel (HMDB0015672)

MOL for HMDB0015672 (Cabazitaxel)

3D MOL for HMDB0015672 (Cabazitaxel)

3D SDF for HMDB0015672 (Cabazitaxel)

3D-SDF for HMDB0015672 (Cabazitaxel)

PDB for HMDB0015672 (Cabazitaxel)

3D PDB for HMDB0015672 (Cabazitaxel)

SMILES for HMDB0015672 (Cabazitaxel)

INCHI for HMDB0015672 (Cabazitaxel)

Structure for HMDB0015672 (Cabazitaxel)

3D Structure for HMDB0015672 (Cabazitaxel)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

Enzymes

Transporters