KEGG   DRUG: D00679Help
Entry
D00679                      Drug                                   

Name
Ergotamine tartrate (JP16/USP);
Ergomar (TN)
Product
  Generic
Formula
(C33H35N5O5)2. C4H6O6
Exact mass
1312.5441
Mol weight
1313.4098
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Analgesic [specific in migraine]
Remark
ATC code: 
Drug group: 
Comment
Elgot alkaloids
Target
5-HT1A-receptor agonist/antagonist [HSA:3350] [KO:K04153];
alpha1-adrenergic receptor antagonist [HSA:146 147 148] [KO:K04137 K04136 K04135];
dopamine D2-receptor agonist [HSA:1813] [KO:K04145]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction
hsa04970  Salivary secretion  
 
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
Structure map
Antimigraines
alpha-Adrenergic receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02C ANTIMIGRAINE PREPARATIONS
    N02CA Ergot alkaloids
     N02CA02 Ergotamine
      D00679  Ergotamine tartrate (JP16/USP)
USP drug classification [BR:br08302]
 Antimigraine Agents
  Ergot Alkaloids
   Ergotamine
    D00679  Ergotamine tartrate (JP16/USP)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    alpha1-adrenergic receptor
     Ergotamine
      D00679  Ergotamine tartrate (JP16/USP)
   Dopamine
    dopamine D2-receptor
     Ergotamine
      D00679  Ergotamine tartrate (JP16/USP)
   Serotonin
    5-HT1A-receptor
     Ergotamine
      D00679  Ergotamine tartrate (JP16/USP)
Cytochrome P450 interactions [BR:br08309]
 Substrates
  CYP3A4
   Ergotamine
    D00679  Ergotamine tartrate (JP16/USP)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00679  Ergotamine tartrate
BRITE hierarchy
Other DBs
CAS: 
379-79-3
PubChem: 
DrugBank: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        96
            1   C1z C    20.7987  -14.2382
            2   N1y N    20.7919  -15.5582
            3   C1y C    21.9436  -13.5783
            4   O2x O    19.6404  -13.5783
            5   O1a O    20.7853  -12.9184
            6   C1y C    21.9301  -16.2250
            7   C5x C    18.5022  -15.5649
            8   N1y N    23.0817  -14.2450
            9   C1x C    21.9436  -12.2583
            10  C1z C    18.5022  -14.2382
            11  C5x C    23.0749  -15.5717
            12  C1b C    21.9301  -17.5448
            13  O5x O    17.5595  -16.5011
            14  C1x C    24.2266  -13.5918
            15  C1x C    24.2332  -12.2651
            16  N1b N    16.8119  -13.5043
            17  C1a C    18.4956  -12.8241
            18  O5x O    24.2266  -16.2384
            19  C8y C    23.0614  -18.2115
            20  C5a C    15.3169  -14.2247
            21  C8x C    23.0480  -19.5315
            22  C8x C    24.2063  -17.5583
            23  C1y C    15.3169  -15.5582
            24  O5a O    14.1653  -13.5648
            25  C8x C    24.1862  -20.1983
            26  C8x C    25.3376  -18.2250
            27  C2x C    14.1653  -16.2115
            28  C1x C    16.4551  -16.2115
            29  C8x C    25.3310  -19.5450
            30  C2y C    14.1653  -17.5381
            31  N1y N    16.4551  -17.5381
            32  C8y C    13.0138  -18.1914
            33  C1y C    15.3169  -18.2049
            34  C1a C    17.6066  -18.2049
            35  C8y C    13.0138  -19.5247
            36  C8x C    11.8690  -17.5313
            37  C1x C    15.3101  -19.5315
            38  C8y C    14.1586  -20.1848
            39  C8y C    11.8690  -20.1848
            40  C8x C    10.7242  -18.1914
            41  C8x C    14.1586  -21.5046
            42  N4x N    11.8690  -21.5046
            43  C8x C    10.7242  -19.5247
            44  C1c C    30.7344  -17.4708
            45  C1c C    31.9466  -16.7704
            46  C6a C    29.5222  -16.7771
            47  O1a O    30.7412  -18.8716
            48  C6a C    33.1588  -17.4641
            49  O1a O    31.9399  -15.3629
            50  O6a O    28.3100  -17.4776
            51  O6a O    29.5155  -15.3696
            52  O6a O    34.3710  -16.7636
            53  O6a O    33.1519  -18.8648
            54  C1z C    20.7987  -14.2382
            55  N1y N    20.7919  -15.5582
            56  C1y C    21.9301  -16.2250
            57  C5x C    23.0749  -15.5717
            58  O5x O    24.2266  -16.2384
            59  N1y N    23.0817  -14.2450
            60  C1y C    21.9436  -13.5783
            61  C1x C    21.9436  -12.2583
            62  C1x C    24.2332  -12.2651
            63  C1x C    24.2266  -13.5918
            64  C1b C    21.9301  -17.5448
            65  C8y C    23.0614  -18.2115
            66  C8x C    23.0480  -19.5315
            67  C8x C    24.1862  -20.1983
            68  C8x C    25.3310  -19.5450
            69  C8x C    25.3376  -18.2250
            70  C8x C    24.2063  -17.5583
            71  C5x C    18.5022  -15.5649
            72  O5x O    17.5595  -16.5011
            73  C1z C    18.5022  -14.2382
            74  O2x O    19.6404  -13.5783
            75  N1b N    16.8119  -13.5043
            76  C5a C    15.3169  -14.2247
            77  C1y C    15.3169  -15.5582
            78  C2x C    14.1653  -16.2115
            79  C2y C    14.1653  -17.5381
            80  C8y C    13.0138  -18.1914
            81  C8y C    13.0138  -19.5247
            82  C8y C    14.1586  -20.1848
            83  C8x C    14.1586  -21.5046
            84  N4x N    11.8690  -21.5046
            85  C8y C    11.8690  -20.1848
            86  C8x C    10.7242  -19.5247
            87  C8x C    10.7242  -18.1914
            88  C8x C    11.8690  -17.5313
            89  C1x C    15.3101  -19.5315
            90  C1y C    15.3169  -18.2049
            91  N1y N    16.4551  -17.5381
            92  C1x C    16.4551  -16.2115
            93  C1a C    17.6066  -18.2049
            94  O5a O    14.1653  -13.5648
            95  C1a C    18.4956  -12.8241
            96  O1a O    20.7853  -12.9184
BOND        109
            1    44  45 1
            2    44  46 1
            3    44  47 1 #Up
            4    45  48 1
            5    45  49 1 #Up
            6    46  50 1
            7    46  51 2
            8    48  52 1
            9    48  53 2
            10    1   2 1
            11    1   3 1
            12    1   4 1
            13    1   5 1 #Down
            14    2   6 1
            15    2   7 1
            16    3   8 1
            17    3   9 1
            18    4  10 1
            19    6  11 1
            20    6  12 1 #Down
            21    7  13 2
            22    8  14 1
            23    9  15 1
            24   10  16 1 #Down
            25   10  17 1 #Up
            26   11  18 2
            27   12  19 1
            28   16  20 1
            29   19  21 2
            30   19  22 1
            31   23  20 1 #Up
            32   20  24 2
            33   21  25 1
            34   22  26 2
            35   23  27 1
            36   23  28 1
            37   25  29 2
            38   27  30 2
            39   28  31 1
            40   30  32 1
            41   30  33 1
            42   31  34 1
            43   32  35 1
            44   32  36 2
            45   33  37 1
            46   35  38 1
            47   35  39 2
            48   36  40 1
            49   38  41 2
            50   39  42 1
            51   39  43 1
            52    7  10 1
            53    8  11 1
            54   14  15 1
            55   26  29 1
            56   31  33 1
            57   37  38 1
            58   40  43 2
            59   41  42 1
            60   54  55 1
            61   54  60 1
            62   54  74 1
            63   54  96 1 #Down
            64   55  56 1
            65   55  71 1
            66   60  59 1
            67   60  61 1
            68   74  73 1
            69   56  57 1
            70   56  64 1 #Down
            71   71  72 2
            72   59  63 1
            73   61  62 1
            74   73  75 1 #Down
            75   73  95 1 #Up
            76   57  58 2
            77   64  65 1
            78   75  76 1
            79   65  66 2
            80   65  70 1
            81   77  76 1 #Up
            82   76  94 2
            83   66  67 1
            84   70  69 2
            85   77  78 1
            86   77  92 1
            87   67  68 2
            88   78  79 2
            89   92  91 1
            90   79  80 1
            91   79  90 1
            92   91  93 1
            93   80  81 1
            94   80  88 2
            95   90  89 1
            96   81  82 1
            97   81  85 2
            98   88  87 1
            99   82  83 2
            100  85  84 1
            101  85  86 1
            102  71  73 1
            103  59  57 1
            104  63  62 1
            105  69  68 1
            106  91  90 1
            107  89  82 1
            108  87  86 2
            109  83  84 1
BRACKET     1     9.9400  -22.4700    9.9400  -11.4800
            1    26.0400  -11.4800   26.0400  -22.4700
            1  2
 ORIGINAL  1    1   2   6  11  18   8   3   9  15  14  12  19  21  25  29  26
            1   22   7  13  10   4  16  20  23  27  30  32  35  38  41  42  39
            1   43  40  36  37  33  31  28  34  24  17   5
 REPEAT    1   54  55  56  57  58  59  60  61  62  63  64  65  66  67  68  69
            1   70  71  72  73  74  75  76  77  78  79  80  81  82  83  84  85
            1   86  87  88  89  90  91  92  93  94  95  96

» Japanese version   » Back

DBGET integrated database retrieval system