Hmdb loader

Showing metabocard for Cabazitaxel (HMDB0015672)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (5)transporters (2) Show 7 proteinsXML
enzymes (5)transporters (2) Show 7 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2022-03-07 02:52:04 UTC
HMDB IDHMDB0015672
Secondary Accession Numbers
  • HMDB15672
Metabolite Identification
Common NameCabazitaxel
DescriptionCabazitaxel, 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
Data?1582753322
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015672 (Cabazitaxel)


  Mrv0541 02241214192D          

 67 72  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0015672 (Cabazitaxel)

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
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   -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
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 60117  1  0
M  END
Download

3D SDF for HMDB0015672 (Cabazitaxel)


  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
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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

$$$$
Download

3D-SDF for HMDB0015672 (Cabazitaxel)

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
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M  END
Download

PDB for HMDB0015672 (Cabazitaxel)

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
HETATM   13  C   UNK     0       6.299  -1.261   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.633  -0.491   0.000  0.00  0.00           C+0
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
HETATM   18  C   UNK     0       3.639  -0.471   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.965   3.717   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.054   3.871   0.000  0.00  0.00           O+0
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
HETATM   27  O   UNK     0       5.900  -2.748   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.299  -4.236   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.210  -5.325   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.786  -4.634   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.309  -3.799   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.229  -3.783   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.311  -3.775   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.088  -5.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.326  -6.442   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.214  -6.450   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.992  -5.121   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.532  -5.129   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.294  -6.467   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.487  -3.105   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.752   1.852   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.016   0.972   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.886  -0.563   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.492  -1.217   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.228  -0.337   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.358   1.197   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.834  -0.991   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.570  -0.111   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.176  -0.766   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.912   0.114   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -3.046  -2.300   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.450   1.152   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0      -6.488  -2.385   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      -5.718  -3.719   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.488  -5.053   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.718  -6.386   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.807  -7.475   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.320  -7.874   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.231  -6.785   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -4.178  -3.719   0.000  0.00  0.00           O+0
HETATM   61  H   UNK     0      -3.481   0.978   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.514  -1.373   0.000  0.00  0.00           H+0
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
Download

3D PDB for HMDB0015672 (Cabazitaxel)

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
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SMILES for HMDB0015672 (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
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INCHI for HMDB0015672 (Cabazitaxel)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
CabazitaxelumChEBI
JevtanaKegg
Taxoid XRP6258HMDB
KabazitaxelMeSH
Chemical FormulaC45H57NO14
Average Molecular Weight835.9324
Monoisotopic Molecular Weight835.377905537
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 Namecabazitaxel
CAS Registry Number183133-96-2
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 KeyBMQGVNUXMIRLCK-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).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzazepines
Sub ClassNot Available
Direct ParentBenzazepines
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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0041 g/LALOGPS
logP3.69ALOGPS
logP4.2ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)11.97ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area202.45 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity213.4 m³·mol⁻¹ChemAxon
Polarizability86.39 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+260.08830932474
DeepCCS[M-H]-258.36430932474
DeepCCS[M-2H]-293.13430932474
DeepCCS[M+Na]+266.63330932474
AllCCS[M+H]+282.032859911
AllCCS[M+H-H2O]+281.932859911
AllCCS[M+NH4]+282.132859911
AllCCS[M+Na]+282.132859911
AllCCS[M-H]-265.332859911
AllCCS[M+Na-2H]-270.332859911
AllCCS[M+HCOO]-275.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.7.43 minutes32390414
Predicted by Siyang on May 30, 202218.3172 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.47 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4397.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid141.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid271.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid149.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid120.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1068.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid909.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)116.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1552.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid758.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2345.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid514.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid585.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate78.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA63.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
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)=O5041.6Standard polar33892256
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)=O4485.1Standard non polar33892256
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)=O4985.9Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabazitaxel 10V, Positive-QTOFsplash10-0560-4210021920-cfe7bca2e816c750b9272016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabazitaxel 20V, Positive-QTOFsplash10-0a6r-8720051900-f9830c3fa7f065c90a7e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabazitaxel 40V, Positive-QTOFsplash10-0a4i-6900480000-305aa5a26586210ddaee2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabazitaxel 10V, Negative-QTOFsplash10-00di-6520060940-56520d63332c6b16b9322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabazitaxel 20V, Negative-QTOFsplash10-05fr-7200090210-2482a20c2ef7e8b609012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabazitaxel 40V, Negative-QTOFsplash10-0ab9-9300050000-51a40ac30e5efd33b7392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabazitaxel 10V, Positive-QTOFsplash10-057j-0390350010-f59c18861840c9edd5ac2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabazitaxel 20V, Positive-QTOFsplash10-06w9-2790000100-ef16e22c38ab8ef57b0b2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabazitaxel 40V, Positive-QTOFsplash10-0aor-3910001000-ed8392d91c8613a519fd2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabazitaxel 10V, Negative-QTOFsplash10-071i-6770090850-e3ffa0bcc67aa375fef12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabazitaxel 20V, Negative-QTOFsplash10-0btl-7750090510-a6339783dd488a76cf292021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cabazitaxel 40V, Negative-QTOFsplash10-00b9-9820000000-5b21c3d5026480e5af062021-10-12Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB06772 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB06772 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB06772
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8029779
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCabazitaxel
METLIN IDNot Available
PubChem Compound9854073
PDB IDNot Available
ChEBI ID63584
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 References
  1. 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 ]
  2. 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 ]
  3. Kort A, Hillebrand MJ, Cirkel GA, Voest EE, Schinkel AH, Rosing H, Schellens JH, Beijnen JH: Quantification of cabazitaxel, its metabolite docetaxel and the determination of the demethylated metabolites RPR112698 and RPR123142 as docetaxel equivalents in human plasma by liquid chromatography-tandem mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2013 Apr 15;925:117-23. doi: 10.1016/j.jchromb.2013.02.034. Epub 2013 Mar 5. [PubMed:23542607 ]
  4. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  5. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  6. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  7. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  8. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

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