KEGG   COMPOUND: C07544Help
Entry
C07544                      Compound                               

Name
Ergotamine
Formula
C33H35N5O5
Exact mass
581.2638
Mol weight
581.6615
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: 
Pathway
Biosynthesis of alkaloids derived from shikimate pathway
Biosynthesis of secondary metabolites
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived from tryptophan and anthranilic acid
   Indole alkaloids
    C07544  Ergotamine
Natural toxins [BR:br08009]
 Fungal toxins
  Mycotoxins
   Ergot alkaloids
    C07544  Ergotamine
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
     Ergotamine
      D07906  Ergotamine (INN)
     Ergot alkaloids
      D07906  Ergotamine (INN)
    alpha2-adrenergic receptor
     Ergot alkaloids
      D07906  Ergotamine (INN)
   Dopamine
    dopamine D2-receptor
     Ergotamine
      D07906  Ergotamine (INN)
     Ergot alkaloids
      D07906  Ergotamine (INN)
   Serotonin
    5-HT1A-receptor
     Ergotamine
      D07906  Ergotamine (INN)
    5-HT1-receptor
     Ergot alkaloids
      D07906  Ergotamine (INN)
Cytochrome P450 interactions [BR:br08309]
 CYP inhbitors
  CYP3A
   Ergotamine
    D07906  Ergotamine (INN)
 CYP substrates
  CYP3A4
   Ergotamine
    D07906  Ergotamine (INN)
  CYP3A
   Ergotamine
    D07906  Ergotamine (INN)
BRITE hierarchy
Other DBs
CAS: 
113-15-5
PubChem: 
ChEBI: 
KNApSAcK: 
PDB-CCD: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        43
            1   C8y C    25.0835  -16.7656
            2   C8y C    25.0835  -18.0923
            3   C8y C    26.2324  -18.7556
            4   C1x C    27.3814  -18.0923
            5   C1y C    27.3814  -16.7656
            6   C2y C    26.2324  -16.1022
            7   C8x C    23.9345  -16.1022
            8   C8x C    22.7855  -16.7656
            9   C8x C    22.7855  -18.0923
            10  C8y C    23.9345  -18.7556
            11  N4x N    23.9345  -20.0821
            12  C8x C    26.2324  -20.0821
            13  N1y N    28.5303  -16.1022
            14  C1x C    28.5303  -14.7755
            15  C1y C    27.3813  -14.1122
            16  C2x C    26.2324  -14.7755
            17  C1a C    29.6813  -16.7666
            18  C5a C    27.3813  -12.7856
            19  O5a O    26.2503  -12.1325
            20  N1b N    29.0125  -12.1119
            21  C1z C    30.6188  -12.7711
            22  O2x O    31.7394  -12.1239
            23  C1z C    32.8708  -12.7771
            24  N1y N    32.8708  -14.1038
            25  C5x C    30.6188  -14.0978
            26  C1y C    34.0197  -14.7672
            27  C5x C    35.1686  -14.1038
            28  N1y N    35.1686  -12.7771
            29  C1y C    34.0197  -12.1138
            30  O5x O    36.3195  -14.7683
            31  C1x C    36.3123  -12.1169
            32  C1x C    36.3123  -10.7902
            33  C1x C    34.0198  -10.7955
            34  O5x O    29.6576  -15.0567
            35  C1a C    30.6188  -11.4443
            36  C1b C    34.0196  -16.1021
            37  C8y C    35.1828  -16.7739
            38  C8x C    35.1825  -18.0922
            39  C8x C    36.3314  -18.7558
            40  C8x C    37.4805  -18.0927
            41  C8x C    37.4808  -16.7744
            42  C8x C    36.3319  -16.1108
            43  O1a O    32.8708  -11.4504
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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