KEGG   DRUG: D07906Help
Entry
D07906                      Drug                                   

Name
Ergotamine (INN)
Formula
C33H35N5O5
Exact mass
581.2638
Mol weight
581.6615
Structure
Mol fileKCF fileDB searchJmolKegDraw
Source
Claviceps purpurea [TAX:5111]
Activity
Antimigraine;
Vasoconstrictor
Remark
Same as: 
ATC code: 
Drug group: 
Comment
Ergot alkaloids
Target
5-HT1A-receptor agonist/antagonist [HSA:3350] [KO:K04153];
alpha1-adrenergic receptor agonist/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
hsa04540  Gap junction
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]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G02 OTHER GYNECOLOGICALS
   G02A UTEROTONICS
    G02AB Ergot alkaloids
     G02AB02 Ergot alkaloids
      D07906  Ergotamine (INN)
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02C ANTIMIGRAINE PREPARATIONS
    N02CA Ergot alkaloids
     N02CA02 Ergotamine
      D07906  Ergotamine (INN)
USP drug classification [BR:br08302]
 Antimigraine Agents
  Ergot Alkaloids
   Ergotamine
    D07906  Ergotamine (INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    alpha1-adrenergic receptor
     Ergot alkaloids
      D07906  Ergotamine (INN)
     Ergotamine
      D07906  Ergotamine (INN)
    alpha2-adrenergic receptor
     Ergot alkaloids
      D07906  Ergotamine (INN)
   Dopamine
    dopamine D2-receptor
     Ergot alkaloids
      D07906  Ergotamine (INN)
     Ergotamine
      D07906  Ergotamine (INN)
   Serotonin
    5-HT1A-receptor
     Ergotamine
      D07906  Ergotamine (INN)
    5-HT1-receptor
     Ergot alkaloids
      D07906  Ergotamine (INN)
Cytochrome P450 interactions [BR:br08309]
 Substrates
  CYP3A4
   Ergotamine
    D07906  Ergotamine (INN)
 Inhbitors
  CYP3A
   Ergotamine
    D07906  Ergotamine (INN)
BRITE hierarchy
Other DBs
CAS: 
113-15-5
PubChem: 
DrugBank: 
PDB-CCD: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        43
            1   C8y C    21.2333  -19.7636
            2   C8y C    21.2333  -21.0251
            3   C8y C    22.4247  -21.7259
            4   C1x C    23.5461  -21.0251
            5   C1y C    23.5461  -19.7636
            6   C2y C    22.4247  -19.0627
            7   C8x C    20.1119  -19.0627
            8   C8x C    18.9906  -19.7636
            9   C8x C    18.9906  -21.0251
            10  C8y C    20.1119  -21.7259
            11  N4x N    20.1119  -23.0576
            12  C8x C    22.4247  -23.0576
            13  N1y N    24.7376  -19.0627
            14  C1x C    24.7376  -17.7311
            15  C1y C    23.5461  -17.1003
            16  C2x C    22.4247  -17.7311
            17  C1a C    25.8589  -19.7636
            18  C5a C    23.5461  -15.7687
            19  O5a O    22.4247  -15.0678
            20  N1b N    25.1581  -15.0678
            21  C1z C    26.7700  -15.6986
            22  O2x O    27.8914  -15.0678
            23  C1z C    29.0829  -15.7687
            24  N1y N    29.0829  -17.0302
            25  C5x C    26.7700  -17.0302
            26  C1y C    30.2042  -17.7311
            27  C5x C    31.3256  -17.0302
            28  N1y N    31.3256  -15.7687
            29  C1y C    30.2042  -15.0678
            30  O5x O    32.5170  -17.7311
            31  C1x C    32.5170  -15.0678
            32  C1x C    32.5170  -13.7362
            33  C1x C    30.2042  -13.7362
            34  O5x O    25.8589  -18.0114
            35  C1a C    26.7700  -14.3670
            36  C1b C    30.2042  -19.0627
            37  C8y C    31.3957  -19.7636
            38  C8x C    31.3957  -21.0251
            39  C8x C    32.5170  -21.7259
            40  C8x C    33.6384  -21.0251
            41  C8x C    33.6384  -19.7636
            42  C8x C    32.5170  -19.0627
            43  O1a O    29.0829  -14.4371
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2
            12   10  11 1
            13    3  12 2
            14   11  12 1
            15    5  13 1
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19    6  16 2
            20   13  17 1
            21   18  19 2
            22   18  20 1
            23   21  20 1 #Down
            24   15  18 1 #Up
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   21  25 1
            29   25  24 1
            30   24  26 1
            31   26  27 1
            32   27  28 1
            33   28  29 1
            34   23  29 1
            35   27  30 2
            36   28  31 1
            37   31  32 1
            38   29  33 1
            39   33  32 1
            40   25  34 2
            41   21  35 1 #Up
            42   36  37 1
            43   37  38 2
            44   38  39 1
            45   39  40 2
            46   40  41 1
            47   41  42 2
            48   37  42 1
            49   26  36 1 #Down
            50   23  43 1 #Down

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