KEGG   DRUG: Paclitaxel
Entry
D00491                      Drug                                   
Name
Paclitaxel (JAN/USP/INN);
Abraxane (TN);
Taxol (TN)
Product
  Generic
Formula
C47H51NO14
Exact mass
853.331
Mol weight
853.9061
Structure
Simcomp
Source
Taxus brevifolia [TAX:46220]
Class
Metabolizing enzyme substrate
 DG02918  CYP2C8 substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Same as: C07394
Therapeutic category: 4240
ATC code: L01CD01
Chemical structure group: DG01430
Product (DG01430): D00491<JP/US>
Efficacy
Antineoplastic, Tubulin depolymerization inhibitor
  Disease
Breast cancer [DS:H00031]
Non-small cell lung cancer [DS:H00014]
Adenocarcinoma of the pancreas [DS:H00019]
Carcinoma of the ovary [DS:H00027]
AIDS-related Kaposi's sarcoma [DS:H00041]
Comment
Taxane derivative
Target
  Pathway
hsa04540  Gap junction
Metabolism
Enzyme: CYP2C8 [HSA:1558], CYP3A4 [HSA:1576]
Interaction
Structure map
map07042  Antineoplastics - agents from natural products
Other map
map04976  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
     L01CD01 Paclitaxel
      D00491  Paclitaxel (JAN/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Antineoplastics, Other
   Paclitaxel
    D00491  Paclitaxel (JAN/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   424  Plant extract preparations
    4240  Plant extract preparations
     D00491  Paclitaxel (JAN/USP/INN)
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG02918  CYP2C8 substrate
   DG01430  Paclitaxel
    D00491  Paclitaxel
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG01430  Paclitaxel
     D00491  Paclitaxel
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D00491  Paclitaxel (JAN/USP/INN) <JP/US>
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00491
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00491
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG02918  CYP2C8 substrate
   DG01430  Paclitaxel
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG01430  Paclitaxel
Other DBs
CAS: 33069-62-4
PubChem: 7847557
ChEBI: 45863
PDB-CCD: TA1[PDBj]
LigandBox: D00491
NIKKAJI: J17.834I
LinkDB
KCF data

ATOM        62
            1   C1y C    23.8554  -14.8283
            2   C1z C    24.9709  -15.4665
            3   C1y C    23.0503  -15.7023
            4   C1z C    23.8554  -13.5343
            5   C1y C    26.0864  -14.8283
            6   C1x C    26.1325  -16.2082
            7   O7a O    24.9595  -16.8639
            8   C1z C    20.5547  -15.6851
            9   O7a O    23.0677  -17.9740
            10  C5x C    22.1591  -12.4592
            11  C1y C    24.9709  -12.8960
            12  C1a C    23.9416  -11.4857
            13  O2x O    27.1733  -15.5642
            14  C1x C    26.0864  -13.5343
            15  C7a C    26.1613  -17.5653
            16  C1z C    20.5547  -14.3913
            17  C1x C    19.4392  -16.3347
            18  O1a O    20.5375  -16.9443
            19  C7a C    22.0106  -18.6008
            20  C1y C    19.4450  -12.4648
            21  O5x O    22.1821  -11.0445
            22  O1a O    24.9767  -11.7406
            23  C1a C    27.3745  -16.8867
            24  O6a O    26.1499  -18.9628
            25  C2y C    19.4392  -13.7529
            26  C1a C    21.4284  -13.4022
            27  C1a C    21.5607  -14.8914
            28  C1y C    18.3237  -15.6851
            29  C8y C    21.9933  -19.8945
            30  O6a O    20.8365  -17.9394
            31  O7a O    18.3293  -11.8151
            32  C2y C    18.3237  -14.3913
            33  O7a O    16.8457  -16.4210
            34  C7a C    18.3293  -10.5270
            35  C1a C    17.2081  -13.7529
            36  C7a C    15.6899  -15.7540
            37  C1a C    19.4450   -9.8830
            38  O6a O    17.2196   -9.8830
            39  C1c C    14.5226  -16.4268
            40  O6a O    15.6899  -14.4143
            41  C1c C    13.3611  -15.7540
            42  O1a O    14.5226  -17.7666
            43  C8y C    12.1995  -16.4268
            44  N1b N    13.3611  -14.4143
            45  C8x C    11.0321  -15.7540
            46  C8x C    12.1995  -17.7666
            47  C5a C    12.1937  -13.7472
            48  C8x C     9.8706  -16.4268
            49  C8x C    11.0321  -18.4451
            50  C8y C    12.1937  -12.4072
            51  O5a O    11.0321  -14.4143
            52  C8x C     9.8706  -17.7666
            53  C8x C    11.0265  -11.7346
            54  C8x C    13.3553  -11.7346
            55  C8x C    11.0265  -10.3889
            56  C8x C    13.3553  -10.3889
            57  C8x C    12.1937   -9.7161
            58  C8x C    20.7048  -20.5770
            59  C8x C    20.6856  -21.9597
            60  C8x C    21.9438  -22.6671
            61  C8x C    23.1632  -21.9845
            62  C8x C    23.1816  -20.6018
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Up
            12    5  13 1 #Up
            13    5  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 1
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   10  21 2
            21   11  22 1 #Up
            22   15  23 1
            23   15  24 2
            24   16  25 1
            25   16  26 1
            26   16  27 1
            27   17  28 1
            28   19  29 1
            29   19  30 2
            30   20  31 1 #Up
            31   25  32 2
            32   28  33 1 #Down
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 2
            38   36  39 1
            39   36  40 2
            40   39  41 1
            41   39  42 1 #Down
            42   41  43 1
            43   41  44 1 #Down
            44   43  45 2
            45   43  46 1
            46   44  47 1
            47   45  48 1
            48   46  49 2
            49   47  50 1
            50   47  51 2
            51   48  52 2
            52   50  53 1
            53   50  54 2
            54   53  55 2
            55   54  56 1
            56   55  57 1
            57    6  13 1
            58   11  14 1
            59   20  25 1
            60   28  32 1
            61   49  52 1
            62   56  57 2
            63   29  58 2
            64   58  59 1
            65   59  60 2
            66   60  61 1
            67   61  62 2
            68   29  62 1

» Japanese version   » Back

KEGG   DRUG: Paclitaxel poliglumex
Entry
D05333                      Drug                                   
Name
Paclitaxel poliglumex (USAN/INN)
Formula
H2O(C52H56N2O16(C5H7NO3)b(C5H7NO3)a)n
Structure
Class
Metabolizing enzyme substrate
 DG02918  CYP2C8 substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
ATC code: L01CD03
Chemical structure group: DG01430
Product (DG01430): D00491<JP/US>
Efficacy
Antineoplastic, Tubulin depolymerization inhibitor
Target
  Pathway
hsa04540  Gap junction
Metabolism
Enzyme: CYP2C8 [HSA:1558], CYP3A4 [HSA:1576]
Interaction
Structure map
map07042  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
     L01CD03 Paclitaxel poliglumex
      D05333  Paclitaxel poliglumex (USAN/INN)
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG02918  CYP2C8 substrate
   DG01430  Paclitaxel
    D05333  Paclitaxel poliglumex
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG01430  Paclitaxel
     D05333  Paclitaxel poliglumex
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D05333  Paclitaxel poliglumex (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D05333
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG02918  CYP2C8 substrate
   DG01430  Paclitaxel
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG01430  Paclitaxel
Other DBs
CAS: 263351-82-2
PubChem: 47207019
LigandBox: D05333
LinkDB
KCF data

ATOM        89
            1   C1y C    36.4554  -14.8983
            2   C1z C    37.5709  -15.5365
            3   C1y C    35.6503  -15.7723
            4   C1z C    36.4554  -13.6043
            5   C1y C    38.6864  -14.8983
            6   C1x C    38.7325  -16.2782
            7   O7a O    37.5595  -16.9339
            8   C1z C    33.1547  -15.7551
            9   O7a O    35.6677  -18.0440
            10  C5x C    34.7591  -12.5292
            11  C1y C    37.5709  -12.9660
            12  C1a C    36.5416  -11.5557
            13  O2x O    39.7733  -15.6342
            14  C1x C    38.6864  -13.6043
            15  C7a C    38.7613  -17.6353
            16  C1z C    33.1547  -14.4613
            17  C1x C    32.0392  -16.4047
            18  O1a O    33.1375  -17.0143
            19  C7a C    34.5406  -18.6708
            20  C1y C    32.0450  -12.5348
            21  O5x O    34.7821  -11.1145
            22  O1a O    37.5767  -11.8106
            23  C1a C    39.9745  -16.9567
            24  O6a O    38.7499  -19.0328
            25  C2y C    32.0392  -13.8229
            26  C1a C    34.0284  -13.4722
            27  C1a C    34.1607  -14.9614
            28  C1y C    30.9237  -15.7551
            29  C8y C    34.5233  -19.9645
            30  O6a O    33.4365  -18.0094
            31  O7a O    30.9293  -11.8851
            32  C2y C    30.9237  -14.4613
            33  O7a O    29.4457  -16.4910
            34  C7a C    30.9293  -10.5970
            35  C1a C    29.8081  -13.8229
            36  C7a C    28.2899  -15.8240
            37  C1a C    32.0450   -9.9530
            38  O6a O    29.8196   -9.9530
            39  C1c C    27.1226  -16.4968
            40  O6a O    28.2899  -14.4843
            41  C1c C    25.9611  -15.8240
            42  C8y C    24.7995  -16.4968
            43  N1b N    25.9611  -14.4843
            44  C8x C    23.6321  -15.8240
            45  C8x C    24.7995  -17.8366
            46  C5a C    24.7937  -13.8172
            47  C8x C    22.4706  -16.4968
            48  C8x C    23.6321  -18.5151
            49  C8y C    24.7937  -12.4772
            50  O5a O    23.6321  -14.4843
            51  C8x C    22.4706  -17.8366
            52  C8x C    23.6265  -11.8046
            53  C8x C    25.9553  -11.8046
            54  C8x C    23.6265  -10.4589
            55  C8x C    25.9553  -10.4589
            56  C8x C    24.7937   -9.7861
            57  C8x C    33.2348  -20.6470
            58  C8x C    33.2156  -22.0297
            59  C8x C    34.4738  -22.7371
            60  C8x C    35.6932  -22.0545
            61  C8x C    35.7116  -20.6718
            62  C1c C    27.0579  -25.5496
            63  N1b N    25.8693  -26.2354
            64  C5a C    28.2940  -26.2643
            65  C1b C    28.2452  -23.4496
            66  C1b C    27.0586  -24.1343
            67  C5a C    23.9864  -25.5520
            68  N1b N    30.2024  -25.5676
            69  O5a O    28.2931  -27.6499
            70  C1c C    31.3825  -26.2498
            71  C6a C    32.5783  -25.5602
            72  C7a C    28.2458  -22.0504
            73  O6a O    29.4841  -21.3357
            74  O7a O    27.0593  -21.3646
            75  O6a O    43.4947  -27.9961
            76  O6a O    32.5792  -24.1503
            77  C1c C    22.7924  -26.2410
            78  O5a O    23.9868  -24.1502
            79  N1a N    21.6048  -25.5549
            80  C1b C    22.7919  -28.5597
            81  C1b C    31.3818  -28.5598
            82  C1b C    32.5775  -29.2511
            83  C6a C    33.7658  -28.5658
            84  O6a O    34.9559  -29.2539
            85  C1b C    21.6003  -29.2473
            86  C6a C    20.4158  -28.5630
            87  O6a O    19.2228  -29.2516
            88  O6a O    20.4161  -27.1602
            89  O6a O    33.7667  -27.1603
BOND        95
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Up
            12    5  13 1 #Up
            13    5  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 1
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   10  21 2
            21   11  22 1 #Up
            22   15  23 1
            23   15  24 2
            24   16  25 1
            25   16  26 1
            26   16  27 1
            27   17  28 1
            28   19  29 1
            29   19  30 2
            30   20  31 1 #Up
            31   25  32 2
            32   28  33 1 #Down
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 2
            38   36  39 1
            39   36  40 2
            40   39  41 1
            41   41  42 1
            42   41  43 1 #Down
            43   42  44 2
            44   42  45 1
            45   43  46 1
            46   44  47 1
            47   45  48 2
            48   46  49 1
            49   46  50 2
            50   47  51 2
            51   49  52 1
            52   49  53 2
            53   52  54 2
            54   53  55 1
            55   54  56 1
            56    6  13 1
            57   11  14 1
            58   20  25 1
            59   28  32 1
            60   48  51 1
            61   55  56 2
            62   29  57 2
            63   57  58 1
            64   58  59 2
            65   59  60 1
            66   60  61 2
            67   29  61 1
            68   62  63 1
            69   62  64 1
            70   65  66 1
            71   62  66 1 #Up
            72   63  67 1
            73   64  68 1
            74   64  69 2
            75   68  70 1
            76   70  71 1
            77   65  72 1
            78   72  73 2
            79   72  74 1
            80   39  74 1 #Down
            81   71  75 1
            82   71  76 2
            83   67  77 1
            84   67  78 2
            85   77  79 1
            86   77  80 1 #Down
            87   70  81 1 #Down
            88   81  82 1
            89   82  83 1
            90   83  84 1
            91   80  85 1
            92   85  86 1
            93   86  87 1
            94   86  88 2
            95   83  89 2
BRACKET     1    29.5400  -29.8900   29.5400  -23.7300
            1    36.1900  -23.7300   36.1900  -29.8900
            1  b
 ORIGINAL  1   68  70  71  76  82  83  84  85  90
 REPEAT    1
            2    17.9900  -29.9600   17.9900  -23.5900
            2    24.5700  -23.5900   24.5700  -29.9600
            2  a
 ORIGINAL  2   67  77  78  79  81  86  87  88  89
 REPEAT    2
            3    17.2900  -30.1700   17.2900   -9.3100
            3    41.5800   -9.3100   41.5800  -30.1700
            3  n
 ORIGINAL  3    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            3   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
            3   33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
            3   49  50  51  52  53  54  55  56  57  58  59  60  61  62  63  64
            3   65  66  67  68  69  70  71  72  73  74  76  77  78  79  81  82
            3   83  84  85  86  87  88  89  90
 REPEAT    3

» Japanese version   » Back

DBGET integrated database retrieval system