KEGG   COMPOUND: C11231Help
Entry
C11231                      Compound                               

Name
Docetaxel anhydrous;
Docetaxel
Formula
C43H53NO14
Exact mass
807.3466
Mol weight
807.8792
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: 
Pathway
Bile secretion
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
      D07866  Docetaxel (INN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   424  Plant extract preparations
    4240  Plant extract preparations
     D07866  Docetaxel (JAN/INN)
Target-based classification of drugs [BR:br08310]
 Others
  Cytoskeleton proteins
   beta-tubulin
    Docetaxel
     D07866  Docetaxel (INN)
Antineoplastics [BR:br08308]
 Natural products
  Microtubule polymer stabilizer
   Docetaxel
    D07866  Docetaxel (INN)
Cytochrome P450 interactions [BR:br08309]
 Substrates
  CYP3A4
   Docetaxel
    D07866  Docetaxel (JAN/INN)
BRITE hierarchy
Other DBs
CAS: 
114977-28-5
PubChem: 
ChEBI: 
PDB-CCD: 
NIKKAJI: 
KCF data Show

ATOM        58
            1   C1y C    35.3093  -13.7561
            2   C1z C    36.4071  -14.3852
            3   C1y C    34.5140  -14.6201
            4   C1z C    35.3093  -12.4807
            5   C1y C    37.5117  -13.7561
            6   C1x C    37.5577  -15.1174
            7   O7a O    36.3958  -16.6583
            8   C1z C    32.0549  -14.6030
            9   O7a O    34.5314  -16.9308
            10  C5x C    33.6398  -11.4162
            11  C1y C    36.4071  -11.8516
            12  C1a C    34.9827  -11.2112
            13  O2x O    38.5810  -14.4825
            14  C1x C    37.5117  -12.4807
            15  C7a C    37.5864  -17.3502
            16  C1z C    32.0549  -13.3276
            17  C1x C    30.9504  -15.2435
            18  O1a O    32.0376  -15.8438
            19  C7a C    33.4220  -17.5485
            20  C1y C    30.9562  -11.4218
            21  O5x O    33.6559  -10.0274
            22  O1a O    36.4128  -10.5763
            23  C1a C    38.7814  -16.6810
            24  O6a O    37.5749  -18.7289
            25  C2y C    30.9504  -12.6984
            26  C1a C    33.1184  -12.3489
            27  C1a C    33.1129  -13.8193
            28  C1y C    29.8526  -14.6030
            29  C8y C    33.4048  -18.8237
            30  O6a O    32.3291  -16.8964
            31  O1a O    29.8583  -10.7815
            32  C2y C    29.8526  -13.3276
            33  O7a O    28.3938  -15.3294
            34  C1a C    28.7549  -12.4240
            35  C7a C    27.2558  -14.6716
            36  C1c C    26.1065  -15.3353
            37  O6a O    27.2558  -13.3506
            38  C1c C    24.9561  -14.6716
            39  O1a O    26.1065  -16.6563
            40  C8y C    23.8124  -15.3353
            41  N1b N    24.9561  -13.3506
            42  C8x C    22.6632  -14.6716
            43  C8x C    23.8124  -16.6563
            44  C7a C    23.8068  -12.6927
            45  C8x C    21.5126  -15.3353
            46  C8x C    22.6632  -17.3256
            47  O7a O    23.8068  -11.3714
            48  O6a O    22.6632  -13.3506
            49  C8x C    21.5126  -16.6563
            50  C1d C    22.6334  -10.6927
            51  C1a C    22.6334   -9.3359
            52  C1a C    21.4532  -11.3714
            53  C1a C    21.4437  -10.0089
            54  C8x C    32.2078  -19.4937
            55  C8x C    32.1894  -20.8697
            56  C8x C    33.3718  -21.5737
            57  C8x C    34.5689  -20.9038
            58  C8x C    34.5873  -19.5277
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

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