KEGG   DRUG: D07837Help
Entry
D07837                      Drug                                   

Name
Dihydroergotamine (INN);
Neomigran (TN)
Formula
C33H37N5O5
Exact mass
583.2795
Mol weight
583.6774
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Vasoconstrictor;
Antimigraine
Remark
Same as: 
ATC code: 
Drug group: 
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: CYP3A [HSA:1576 1577 1551]
Interaction
Drug interaction
Structure map
Antimigraines
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]
 Inhbitors
  CYP3A
   Dihydroergotamine
    D07837  Dihydroergotamine (INN)
BRITE hierarchy
Other DBs
CAS: 
511-12-6
PubChem: 
DrugBank: 
PDB-CCD: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        43
            1   C1z C    26.9169  -15.2412
            2   N1y N    26.9868  -16.5696
            3   C1y C    28.1055  -14.6120
            4   O2x O    25.7983  -14.6120
            5   O1a O    26.9169  -13.9129
            6   C1y C    28.1055  -17.1988
            7   C5x C    24.6098  -16.5696
            8   N1y N    29.2241  -15.2412
            9   C1x C    28.1055  -13.2836
            10  C1z C    24.6098  -15.2412
            11  C5x C    29.2241  -16.5696
            12  C1b C    28.1055  -18.5272
            13  O5x O    23.7009  -17.4785
            14  C1x C    30.3427  -14.6120
            15  C1x C    30.3427  -13.2836
            16  N1b N    22.9318  -14.4722
            17  C1a C    24.6098  -13.8429
            18  O5x O    30.4126  -17.2687
            19  C8y C    29.2241  -19.2263
            20  C5a C    21.4636  -15.2412
            21  C8x C    29.2241  -20.5547
            22  C8x C    30.4126  -18.5272
            23  C1y C    21.4636  -16.5696
            24  O5a O    20.2751  -14.5421
            25  C8x C    30.3427  -21.1839
            26  C8x C    31.5312  -19.2263
            27  C1x C    20.2751  -17.1988
            28  C1x C    22.5823  -17.1988
            29  C8x C    31.5312  -20.5547
            30  C1y C    20.2751  -18.5272
            31  N1y N    22.5823  -18.5272
            32  C8y C    19.1565  -19.1564
            33  C1y C    21.4636  -19.2263
            34  C1a C    23.7708  -19.2263
            35  C8y C    19.1565  -20.4848
            36  C8x C    18.0379  -18.5272
            37  C1x C    21.4636  -20.5547
            38  C8y C    20.2751  -21.1839
            39  C8y C    18.0379  -21.1839
            40  C8x C    16.8493  -19.1564
            41  C8x C    20.2751  -22.5123
            42  N4x N    18.0379  -22.5123
            43  C8x C    16.8493  -20.4848
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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