Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR0598)
Drug Name
Ergonovine maleate
Synonyms
Ergomet; Ergometrin maleate; Ergometrine acid maleate; Ergometrine hydrogen maleate; Ergometrine maleate (1:1); Ergonovine hydrogen maleate; Ergonovine maleate; Ergonovine maleate (USP); Ergonovine maleate [USP]; Ergonovine maleate salt; Ergonovine, maleate (1:1); Ergonovine, maleate (1:1) (salt); Ergotocin maleate; Ermetrin; Metriclavin; Oxytocic; Cornocentin; Crude ergot; D-Ergonovine maleate; YMH3D0ZJWV; ergometrine maleate; 129-51-1; CHEBI:31554; EINECS 204-953-5; NSC 93752; UNII-YMH3D0ZJWV
Indication Abnormal vaginal bleeding [ICD11: GA2Y] Phase 4 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 441.5 Topological Polar Surface Area 143
Heavy Atom Count 32 Rotatable Bond Count 5
Hydrogen Bond Donor Count 5 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
6437065
ChEBI ID
CHEBI:31554
CAS Number
129-51-1
Formula
C23H27N3O6
Canonical SMILES
CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O
InChI
1S/C19H23N3O2.C4H4O4/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13;5-3(6)1-2-4(7)8/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,13+,17+;/m0./s1
InChIKey
YREISLCRUMOYAY-IIPCNOPRSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Unclear DM009999 N. A. Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007139 Ergonovine maleate Unclear Unclear CYP3A4 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Unclear metabolic mechanism (DME-unclear) DME1251 Bacteroides fragilis Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1363 Bacteroides cellulosilyticus Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1364 Bacteroides coprophilus Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1365 Bacteroides dorei Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1377 Bacteroides pectinophilus Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1398 Clostridioides difficile Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1399 Enterocloster asparagiformis Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1408 Coprococcus comes Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1435 Lactobacillus reuteri Not Available Not Available [3]
⏷ Show the Full List of 10  DME(s)
References
1 Ergonovine maleate - oral.
2 Rational prescription of drugs within similar therapeutic or structural class for gastrointestinal disease treatment: drug metabolism and its related interactions. World J Gastroenterol. 2007 Nov 14;13(42):5618-28.
3 Mapping human microbiome drug metabolism by gut bacteria and their genes. Nature. 2019 Jun;570(7762):462-467.

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