KEGG   COMPOUND: C07798Help
Entry
C07798                      Compound                               

Name
Dihydroergotamine
Formula
C33H37N5O5
Exact mass
583.2795
Mol weight
583.6774
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: 
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02C ANTIMIGRAINE PREPARATIONS
    N02CA Ergot alkaloids
     N02CA01 Dihydroergotamine
      D07837  Dihydroergotamine (INN)
USP drug classification [BR:br08302]
 Antimigraine Agents
  Ergot Alkaloids
   Dihydroergotamine
    D07837  Dihydroergotamine (INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    alpha1-adrenergic receptor
     Dihydroergotamine
      D07837  Dihydroergotamine (INN)
   Dopamine
    dopamine D2-receptor
     Dihydroergotamine
      D07837  Dihydroergotamine (INN)
   Serotonin
    5-HT1A-receptor
     Dihydroergotamine
      D07837  Dihydroergotamine (INN)
Cytochrome P450 interactions [BR:br08309]
 CYP inhbitors
  CYP3A
   Dihydroergotamine
    D07837  Dihydroergotamine (INN)
 CYP substrates
  CYP3A
   Dihydroergotamine
    D07837  Dihydroergotamine (INN)
BRITE hierarchy
Other DBs
CAS: 
511-12-6
PubChem: 
ChEBI: 
PDB-CCD: 
NIKKAJI: 
KCF data Show

ATOM        43
            1   C1z C    28.3618  -13.1593
            2   N1y N    28.4024  -14.4798
            3   C1y C    29.5069  -12.4990
            4   O2x O    27.2047  -12.4990
            5   O1a O    28.3501  -11.8386
            6   C1y C    29.5419  -15.1460
            7   C5x C    26.0652  -14.4857
            8   N1y N    30.6466  -13.1652
            9   C1x C    29.5069  -11.1785
            10  C1z C    26.0652  -13.1593
            11  C5x C    30.6873  -14.4915
            12  C1b C    29.5361  -16.4665
            13  O5x O    25.1187  -15.4207
            14  C1x C    31.7917  -12.5107
            15  C1x C    31.7977  -11.1843
            16  N1b N    24.3766  -12.4230
            17  C1a C    26.0595  -11.7451
            18  O5x O    31.8384  -15.1577
            19  C8y C    30.6699  -17.1327
            20  C5a C    22.8806  -13.1418
            21  C8x C    30.6582  -18.4535
            22  C8x C    31.8150  -16.4782
            23  C1y C    22.8806  -14.4740
            24  O5a O    21.7294  -12.4814
            25  C8x C    31.7975  -19.1196
            26  C8x C    32.9487  -17.1444
            27  C1x C    21.7236  -15.1285
            28  C1x C    24.0201  -15.1285
            29  C8x C    32.9428  -18.4649
            30  C1y C    21.7236  -16.4548
            31  N1y N    24.0201  -16.4548
            32  C8y C    20.5784  -17.1095
            33  C1y C    22.8806  -17.1210
            34  C1a C    25.1712  -17.1210
            35  C8y C    20.5784  -18.4418
            36  C8x C    19.4330  -16.4492
            37  C1x C    22.8689  -18.4535
            38  C8y C    21.7178  -19.1019
            39  C8y C    19.4272  -19.1019
            40  C8x C    18.2878  -17.1095
            41  C8x C    21.7178  -20.4226
            42  N4x N    19.4272  -20.4226
            43  C8x C    18.2878  -18.4418
BOND        50
            1     1   5 1 #Down
            2     2   6 1
            3     2   7 1
            4     3   8 1
            5     3   9 1
            6     4  10 1
            7     6  11 1
            8     6  12 1 #Down
            9     7  13 2
            10    8  14 1
            11    9  15 1
            12   10  16 1
            13   10  17 1 #Up
            14   11  18 2
            15   12  19 1
            16   16  20 1
            17   19  21 2
            18   19  22 1
            19   23  20 1 #Up
            20   20  24 2
            21   21  25 1
            22   22  26 2
            23   23  27 1
            24   23  28 1
            25   25  29 2
            26   27  30 1
            27   28  31 1
            28   30  32 1
            29   30  33 1
            30   31  34 1
            31   32  35 1
            32   32  36 2
            33   33  37 1
            34   35  38 1
            35   35  39 2
            36   36  40 1
            37   38  41 2
            38   39  42 1
            39   39  43 1
            40    7  10 1
            41    8  11 1
            42   14  15 1
            43   26  29 1
            44   31  33 1
            45   37  38 1
            46   40  43 2
            47   41  42 1
            48    1   2 1
            49    1   3 1
            50    1   4 1

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