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

General Information of Drug (ID: DR5410)
Drug Name	Dihydroergocristine
Synonyms	Nehydrin
Indication	Alcohol dependence [ICD11: 6C40]			Approved	[1]
Structure
Structure	3D MOL		2D MOL
Pharmaceutical Properties	Molecular Weight	611.7	Topological Polar Surface Area		118
	Heavy Atom Count	45	Rotatable Bond Count		5
	Hydrogen Bond Donor Count	3	Hydrogen Bond Acceptor Count		6
Cross-matching ID	PubChem CID 107715 ChEBI ID CHEBI:59912 CAS Number 17479-19-5 TTD Drug ID D09NNH Formula C35H41N5O5 Canonical SMILES CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C InChI InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1 InChIKey DEQITUUQPICUMR-HJPBWRTMSA-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
8'-hydroxy-dihydroergocristine	DM016408	91800137	Oxidation - Hydroxylation	1	[3]

The Full List of Metabolic Reaction (MR) of This Drug

MR ID	Reactant	Product	MR Type	DME	REF
MR007813	Dihydroergocristine	8'-hydroxy-dihydroergocristine	Oxidation - Hydroxylation	Unclear	[3]

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]

References
1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 278).
2	Risk of stroke, gangrene from ergot drug interactions
3	Pharmacokinetics of dihydroergocristine and its major metabolite 8'-hydroxy-dihydroergocristine in human plasma

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