KEGG   DRUG: DocetaxelHelp
Entry
D02165                      Drug                                   

Name
Docetaxel (USAN);
Docetaxel hydrate (JP17);
Docetaxel injection (JP17);
Docetaxel for injection (JP17);
Docetaxel trihydrate;
Taxotere (TN)
Product
  Generic
Formula
C43H53NO14. 3H2O
Exact mass
861.3783
Mol weight
861.9251
Structure
Mol fileKCF fileDB searchJmolKegDraw
Simcomp SIMCOMP
Source
Taxus baccata [TAX:25629]
Class
Cyp substrate
 DG01633  CYP3A substrate
Remark
Therapeutic category: 
ATC code: 
Chemical group: 
Activity
Antineoplastic, Tubulin depolymerization inhibitor
Comment
Taxane derivative
Target
  Pathway
Gap junction
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
Structure map
Antineoplastics - agents from natural products
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01C PLANT ALKALOIDS AND OTHER NATURAL PRODUCTS
    L01CD Taxanes
     L01CD02 Docetaxel
      D02165  Docetaxel (USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   424  Plant extract preparations
    4240  Plant extract preparations
     D02165  Docetaxel (USAN); Docetaxel hydrate (JP17); Docetaxel injection (JP17); Docetaxel for injection (JP17)
Target-based classification of drugs [BR:br08310]
 Others
  Other
   beta-tubulin
    Docetaxel
     D02165  Docetaxel (USAN)
Cytochrome P450 interactions [BR:br08309]
 CYP substrates
  CYP3A4
   Docetaxel
    D02165  Docetaxel (USAN)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D02165  Docetaxel hydrate
  D02165  Docetaxel injection
  D02165  Docetaxel for injection
Antineoplastics [br08340.html]
 D02165
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D02165
BRITE hierarchy
Other DBs
CAS: 
148408-66-6
PubChem: 
ChEBI: 
ChEMBL: 
DrugBank: 
LigandBox: 
NIKKAJI: 
LinkDB All DBs
KCF data Show

ATOM        61
            1   C1y C    32.5742  -13.7808
            2   C1z C    33.6910  -14.4208
            3   C1y C    31.7651  -14.6598
            4   C1z C    32.5742  -12.4833
            5   C1y C    34.8147  -13.7808
            6   C1x C    34.8615  -15.1657
            7   O7a O    33.6795  -16.7333
            8   C1z C    29.2634  -14.6424
            9   O7a O    31.7828  -17.0106
            10  C5x C    30.8758  -11.4004
            11  C1y C    33.6910  -11.8433
            12  C1a C    32.2419  -11.1918
            13  O2x O    35.9026  -14.5198
            14  C1x C    34.8147  -12.4833
            15  C7a C    34.8907  -17.4372
            16  C1z C    29.2634  -13.3449
            17  C1x C    28.1397  -15.2940
            18  O1a O    29.2458  -15.9047
            19  C7a C    30.6542  -17.6390
            20  C1y C    28.1456  -11.4061
            21  O5x O    30.8921   -9.9875
            22  O1a O    33.6968  -10.5459
            23  C1a C    36.1065  -16.7564
            24  O6a O    34.8790  -18.8398
            25  C2y C    28.1397  -12.7048
            26  C1a C    30.3453  -12.3493
            27  C1a C    30.3397  -13.8451
            28  C1y C    27.0229  -14.6424
            29  C8y C    30.6367  -18.9363
            30  O6a O    29.5423  -16.9756
            31  O1a O    27.0287  -10.7547
            32  C2y C    27.0229  -13.3449
            33  O7a O    25.5388  -15.3814
            34  C1a C    25.9062  -12.4257
            35  C7a C    24.3811  -14.7122
            36  C1c C    23.2119  -15.3874
            37  O6a O    24.3811  -13.3683
            38  C1c C    22.0416  -14.7122
            39  O1a O    23.2119  -16.7313
            40  C8y C    20.8780  -15.3874
            41  N1b N    22.0416  -13.3683
            42  C8x C    19.7089  -14.7122
            43  C8x C    20.8780  -16.7313
            44  C7a C    20.8723  -12.6990
            45  C8x C    18.5384  -15.3874
            46  C8x C    19.7089  -17.4122
            47  O7a O    20.8723  -11.3548
            48  O6a O    19.7089  -13.3683
            49  C8x C    18.5384  -16.7313
            50  C1d C    19.6786  -10.6644
            51  C1a C    19.6786   -9.2840
            52  C1a C    18.4780  -11.3548
            53  C1a C    18.4683   -9.9687
            54  C8x C    29.4189  -19.6179
            55  C8x C    29.4002  -21.0177
            56  C8x C    30.6031  -21.7339
            57  C8x C    31.8209  -21.0524
            58  C8x C    31.8397  -19.6525
            59  O0  O    24.2860  -20.1298
            60  O0  O    24.2860  -20.1298
            61  O0  O    24.2860  -20.1298
BOND        63
            1     2   7 1 #Down
            2     3   8 1
            3     3   9 1 #Down
            4     4  10 1
            5     4  11 1
            6     4  12 1 #Up
            7     5  13 1 #Up
            8     5  14 1
            9     7  15 1
            10    8  16 1
            11    8  17 1
            12    8  18 1 #Up
            13    9  19 1
            14   10  20 1
            15   10  21 2
            16   11  22 1 #Up
            17   15  23 1
            18   15  24 2
            19   16  25 1
            20   16  26 1
            21   16  27 1
            22   17  28 1
            23   19  29 1
            24   19  30 2
            25   20  31 1 #Up
            26   25  32 2
            27   28  33 1 #Down
            28   32  34 1
            29   33  35 1
            30   35  36 1
            31   35  37 2
            32   36  38 1
            33   36  39 1 #Down
            34   38  40 1
            35   38  41 1 #Down
            36   40  42 2
            37   40  43 1
            38   41  44 1
            39   42  45 1
            40   43  46 2
            41   44  47 1
            42   44  48 2
            43   45  49 2
            44    6  13 1
            45   11  14 1
            46   20  25 1
            47   28  32 1
            48   46  49 1
            49   47  50 1
            50    1   2 1
            51   50  51 1
            52    1   3 1
            53   50  52 1
            54    1   4 1
            55   50  53 1
            56    2   5 1
            57    2   6 1 #Up
            58   29  54 2
            59   54  55 1
            60   55  56 2
            61   56  57 1
            62   57  58 2
            63   29  58 1
BRACKET     1    22.6800  -21.0700   22.6800  -19.1800
            1    24.7100  -19.1800   24.7100  -21.0700
            1  3
 ORIGINAL  1   60
 REPEAT    1   61  62

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