KEGG   COMPOUND: C07394Help
Entry
C07394                      Compound                               

Name
Paclitaxel
Formula
C47H51NO14
Exact mass
853.331
Mol weight
853.9061
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: 
Reaction
Pathway
Diterpenoid biosynthesis
Biosynthesis of terpenoids and steroids
Metabolic pathways
Biosynthesis of secondary metabolites
Bile secretion
Enzyme
2.3.1.-
Brite
Compounds with biological roles [BR:br08001]
 Phytochemical compounds
  Terpenoids
   C07394  Paclitaxel
Lipids [BR:br08002]
 PR  Prenol Lipids
  PR01 Isoprenoids
   PR0104 C20 isoprenoids (diterpenes)
    PR010439 Taxane and abeotaxane diterpenoids
     C07394  Paclitaxel
Phytochemical compounds [BR:br08003]
 Terpenoids
  Diterpenoids (C20)
   Taxanes
    C07394  Paclitaxel
Natural toxins [BR:br08009]
 Phytotoxins
  Terpenoids
   Diterpenoids
    C07394  Paclitaxel
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)
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)
Target-based classification of drugs [BR:br08310]
 Others
  Cytoskeleton proteins
   beta-tubulin
    Paclitaxel
     D00491  Paclitaxel (JAN/USP/INN)
Antineoplastics [BR:br08308]
 Natural products
  Microtubule polymer stabilizer
   Paclitaxel
    D00491  Paclitaxel (JAN/USP/INN)
Cytochrome P450 interactions [BR:br08309]
 Substrates
  CYP2C8
   Paclitaxel
    D00491  Paclitaxel (JAN/USP/INN)
  CYP3A4
   Paclitaxel
    D00491  Paclitaxel (JAN/USP/INN)
Major components of natural products [BR:br08323]
 Crude drugs
  Yew
   C07394  Paclitaxel
Phytochemicals used as drugs [BR:br08306]
 Terpenoids
  Diterpenoids (C20)
   D00491  Paclitaxel (JAN/USP/INN)
BRITE hierarchy
Other DBs
CAS: 
33069-62-4
PubChem: 
ChEBI: 
LIPIDMAPS: 
KNApSAcK: 
PDB-CCD: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        62
            1   C1y C    27.9885   -9.8660
            2   C1z C    29.1081  -10.4957
            3   C1y C    27.1489  -10.7056
            4   C1z C    27.9885   -8.5365
            5   C1y C    30.2276   -9.8660
            6   C1x C    30.2276  -11.2654
            7   O7a O    29.1081  -11.8951
            8   C1z C    24.6999  -10.7056
            9   O7a O    27.2189  -13.0147
            10  C5x C    26.3092   -7.4869
            11  C1y C    29.1081   -7.9068
            12  C1a C    28.0585   -6.5073
            13  O2x O    31.2772  -10.5657
            14  C1x C    30.2276   -8.5365
            15  C7a C    30.2976  -12.5948
            16  C1z C    24.6999   -9.4461
            17  C1x C    23.5803  -11.3354
            18  O1a O    24.6299  -11.9651
            19  C7a C    26.0293  -13.6444
            20  C1y C    23.5803   -7.4869
            21  O5x O    26.3092   -6.0875
            22  O1a O    29.1081   -6.7872
            23  C1a C    31.4871  -11.8951
            24  O6a O    30.2976  -13.9943
            25  C2y C    23.5803   -8.7464
            26  C1a C    25.5395   -8.3966
            27  C1a C    25.6795   -9.9359
            28  C1y C    22.4608  -10.7056
            29  C8y C    26.0993  -14.9039
            30  O6a O    24.9798  -12.9447
            31  O7a O    22.4608   -6.8572
            32  C2y C    22.4608   -9.4461
            33  O7a O    20.9914  -11.4753
            34  C7a C    22.4608   -5.5277
            35  C1a C    21.3413   -8.7464
            36  C7a C    19.8019  -10.7756
            37  C1a C    23.5803   -4.8980
            38  O6a O    21.3413   -4.8980
            39  C1c C    18.6124  -11.4753
            40  O6a O    19.8019   -9.4461
            41  C1c C    17.4928  -10.7756
            42  O1a O    18.6124  -12.8048
            43  C8y C    16.3033  -11.4753
            44  N1b N    17.4928   -9.4461
            45  C8x C    15.1838  -10.7756
            46  C8x C    16.3033  -12.8048
            47  C5a C    16.3033   -8.7464
            48  C8x C    13.9943  -11.4753
            49  C8x C    15.1838  -13.5045
            50  C8y C    16.3033   -7.4170
            51  O5a O    15.1838   -9.4461
            52  C8x C    13.9943  -12.8048
            53  C8x C    15.1838   -6.7872
            54  C8x C    17.4928   -6.7872
            55  C8x C    15.1838   -5.3878
            56  C8x C    17.4928   -5.3878
            57  C8x C    16.3033   -4.7581
            58  C8x C    24.8398  -15.6036
            59  C8x C    24.8398  -17.0030
            60  C8x C    26.0293  -17.7028
            61  C8x C    27.2888  -17.0030
            62  C8x C    27.2888  -15.6036
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

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