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

General Information of Drug (ID: DR0600)
Drug Name
Ergotamine tartrate
Synonyms
Ergam; Ergate; Ergotamin; Ergotamina; Ergotamine; Ergotamina [INN-Spanish]; Ergotamine [INN:BAN]; Ergotaminum [INN-Latin]; Ergoton-A; HSDB 4076; Medihaler ergotamine; NSC 95090; PR834Q503T; Temigran; UNII-PR834Q503T; Wigrettes; Ergotaminum; 113-15-5; 12'-Hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione; BRN 0078890; CHEBI:64318; Cornutamine; EINECS 204-023-9; ERGOTAMINE; Ergonsvine; Ergostat; Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha)-; Gynergin; I07-0341; LS-177242; Lingraine; Lingran; NSC 41869; Neo-ergotin; SCHEMBL8045; Secagyn; Secupan; (5; 379-79-3; AC-14836; AKOS015897172; C33H35N5O5.C4H6O6; CHEMBL2062265
Indication Migraine [ICD11: 8A80] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 731.7 Topological Polar Surface Area 233
Heavy Atom Count 53 Rotatable Bond Count 7
Hydrogen Bond Donor Count 7 Hydrogen Bond Acceptor Count 12
Cross-matching ID
PubChem CID
16051995
CAS Number
379-79-3
TTD Drug ID
D01TSI
Formula
C37H41N5O11
Canonical SMILES
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.C(C(C(=O)O)O)(C(=O)O)O
InChI
1S/C33H35N5O5.C4H6O6/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t21-,25-,26+,27+,32-,33+;/m1./s1
InChIKey
NMTWKEWYQXZGCI-DDLCCZDQSA-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
Ergotamine tartrate metabolite ME1 DM001929 N. A. Unclear 1 [5]
Ergotamine tartrate metabolite ME2 DM001930 N. A. Unclear 1 [5]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000922 Ergotamine tartrate Ergotamine tartrate metabolite ME1 Unclear CYP3A4 [5]
MR000923 Ergotamine tartrate Ergotamine tartrate metabolite ME2 Unclear CYP3A4 [5]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
Unclear metabolic mechanism (DME-unclear) DME1251 Bacteroides fragilis Not Available Not Available [4]
Unclear metabolic mechanism (DME-unclear) DME1254 Bacteroides thetaiotaomicron Not Available Not Available [4]
Unclear metabolic mechanism (DME-unclear) DME1364 Bacteroides coprophilus Not Available Not Available [4]
Unclear metabolic mechanism (DME-unclear) DME1378 Bacteroides uniformis Not Available Not Available [4]
⏷ Show the Full List of 6  DME(s)
References
1 Ergotamine Tartrate was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Frovatriptan: a review of drug-drug interactions. Headache. 2002 Apr;42 Suppl 2:S63-73.
3 Modulation of cytochrome P450 metabolism by ergonovine and dihydroergotamine. Vet Hum Toxicol. 2003 Feb;45(1):6-9.
4 Mapping human microbiome drug metabolism by gut bacteria and their genes. Nature. 2019 Jun;570(7762):462-467.
5 Ergot alkaloid mycotoxins: physiological effects, metabolism and distribution of the residual toxin in mice Sci Rep. 2020 Jun 16;10(1):9714. doi: 10.1038/s41598-020-66358-2.

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