KEGG   DRUG: D00680Help
Entry
D00680                      Drug                                   
Name
Methylergometrine maleate (JP16);
Methylergonovine maleate (USP);
Methergine (TN)
Product
  Generic
Formula
C20H25N3O2. C4H4O4
Exact mass
455.2056
Mol weight
455.5036
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Oxytocic
Remark
Therapeutic category: 
ATC code: 
Target
5-HT1-receptor agonist/antagonist [HSA:3350 3351 3352 3354 3355] [KO:K04153];
alpha1-adrenergic receptor agonist/antagonist [HSA:148 147 146] [KO:K04135 K04136 K04137];
alpha2-adrenergic receptor agonist/antagonist [HSA:150 151 152] [KO:K04138 K04139 K04140];
dopamine D2-receptor agonist/antagonist [HSA:1813] [KO:K04145]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction
hsa04726  Serotonergic synapse
hsa04970  Salivary secretion  
 
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
Brite
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  25  Urogenital and anal organ agents
   253  Oxytocics
    2531  Ergots
     D00680  Methylergometrine maleate (JP16); Methylergonovine maleate (USP)
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G02 OTHER GYNECOLOGICALS
   G02A OXYTOCICS
    G02AB Ergot alkaloids
     G02AB01 Methylergometrine
      D00680  Methylergometrine maleate (JP16); Methylergonovine maleate (USP)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    alpha1-adrenergic receptor [HSA:146 147 148] [KO:K04137 K04136 K04135]
     Methylergometrine [ATC:G02AB01]
      D00680  Methylergonovine maleate (USP)
    alpha2-adrenergic receptor [HSA:150 151 152] [KO:K04138 K04139 K04140]
     Methylergometrine [ATC:G02AB01]
      D00680  Methylergonovine maleate (USP)
   Dopamine
    dopamine D2-receptor [HSA:1813] [KO:K04145]
     Methylergometrine [ATC:G02AB01]
      D00680  Methylergonovine maleate (USP)
   Serotonin
    5-HT1-receptor [HSA:3350 3351 3352 3354 3355] [KO:K04153]
     Methylergometrine [ATC:G02AB01]
      D00680  Methylergonovine maleate (USP)
BRITE hierarchy
Other DBs
CAS: 
57432-61-8
PubChem: 
DrugBank: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        33
            1   C8y C    16.2515  -18.1993
            2   C8y C    16.2515  -16.8352
            3   C8y C    17.4232  -18.8696
            4   C8y C    15.0681  -18.8696
            5   C2y C    17.4291  -16.1648
            6   C8x C    15.0741  -16.1590
            7   C1x C    18.5949  -18.2110
            8   C8x C    17.4232  -20.2336
            9   N4x N    15.0681  -20.2336
            10  C8x C    13.8965  -18.1993
            11  C1y C    18.6065  -16.8410
            12  C2x C    17.4291  -14.8066
            13  C8x C    13.8965  -16.8352
            14  N1y N    19.7725  -16.1648
            15  C1y C    18.6065  -14.1304
            16  C1x C    19.7725  -14.8066
            17  C1a C    20.9558  -16.8410
            18  C5a C    18.6124  -12.7780
            19  N1b N    19.7899  -12.1019
            20  O5a O    17.4348  -12.0959
            21  C1c C    20.9499  -12.7664
            22  C1b C    22.1216  -12.0959
            23  C1b C    20.9495  -14.1610
            24  C1a C    23.3267  -12.7978
            25  O1a O    22.1572  -14.8585
            26  C6a C    29.0135  -16.5578
            27  C2b C    28.3275  -15.3818
            28  O6a O    28.3333  -17.7394
            29  O6a O    30.3718  -16.5518
            30  C2b C    26.6970  -15.3875
            31  C6a C    26.0238  -16.5693
            32  O6a O    24.6584  -16.5693
            33  O6a O    26.7087  -17.7451
BOND        35
            1     5  11 1
            2     5  12 2
            3     6  13 1
            4    11  14 1
            5    12  15 1
            6    14  16 1
            7    14  17 1
            8    15  18 1 #Up
            9    18  19 1
            10   18  20 2
            11   19  21 1
            12   21  22 1
            13    7  11 1
            14    8   9 1
            15   10  13 2
            16   15  16 1
            17   21  23 1 #Up
            18   22  24 1
            19    1   2 1
            20   23  25 1
            21    1   3 1
            22    1   4 2
            23    2   5 1
            24    2   6 2
            25    3   7 1
            26    3   8 2
            27    4   9 1
            28    4  10 1
            29   26  27 1
            30   26  28 1
            31   26  29 2
            32   27  30 2
            33   30  31 1
            34   31  32 1
            35   31  33 2

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