KEGG   DRUG: Methylergonovine maleateHelp
Entry
D00680                      Drug                                   

Name
Methylergonovine maleate (USP);
Methylergometrine maleate (JP17);
Methergine (TN)
Product
  Generic
Formula
C20H25N3O2. C4H4O4
Exact mass
455.2056
Mol weight
455.5036
Structure
Mol fileKCF fileDB searchJmolKegDraw
Simcomp SIMCOMP
Class
Neuropsychiatric agent
 DG01964  Ergot alkaloid
Cyp substrate
 DG01633  CYP3A substrate
Remark
Therapeutic category: 2531
ATC code: G02AB01
Chemical structure group: DG00445
Product (DG00445): D00680<JP/US>
Efficacy
Hemostatic, Oxytocic
Comment
Ergot alkaloid
Target
ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
  Pathway
hsa04020  Calcium signaling pathway
hsa04022  cGMP-PKG signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G02 OTHER GYNECOLOGICALS
   G02A UTEROTONICS
    G02AB Ergot alkaloids
     G02AB01 Methylergometrine
      D00680  Methylergonovine maleate (USP) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  25  Urogenital and anal organ agents
   253  Oxytocics
    2531  Ergots
     D00680  Methylergonovine maleate (USP); Methylergometrine maleate (JP17)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    ADRA1
     D00680  Methylergonovine maleate (USP) <JP/US>
    ADRA2
     D00680  Methylergonovine maleate (USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00680  Methylergometrine maleate
  D00680  Methylergometrine maleate tablets
Drug classes of therapeutic agents [br08360.html]
 Endocrine and hormonal agents
  D00680
BRITE hierarchy
Other DBs
CAS: 57432-61-8
PubChem: 7847746
ChEBI: 6874
ChEMBL: CHEMBL1200843 CHEMBL1437754
DrugBank: DB00353
LigandBox: D00680
NIKKAJI: J350.079I
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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