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

General Information of Drug (ID: DR0571)
Drug Name
Q-100155
Synonyms
Cephaeline methyl ether HCl; Emetine; Emetine hydrochloride; Emetine monohydrochloride; Opera_ID_1460; Q-100155; SCHEMBL636599; ST51014995; 10-[((1R)-6,7-dimethoxy(1,2,3,4-tetrahydroisoquinolyl))methyl](10S,11aS,9R)-9- ethyl-2,3-dimethoxy-5,6,7,11a-tetrahydropiperidino[2,1-a]isoquinoline, chlorid e; EMETINE; 14198-59-5; AC1O7FP4; AKOS024374935; CHEMBL513000; Cephaeline methyl ether hydrochloride; DTXSID80424947; Emetan,7',10,11-tetramethoxy-, dihydrochloride; MLS000028478; NSC-33669; NSC-752340; NSC33669; NSC752340; SMR000058444
Indication Rheumatoid arthritis [ICD11: FA20] Preclinical [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 517.1 Topological Polar Surface Area 52.2
Heavy Atom Count 36 Rotatable Bond Count 7
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
6603320
CAS Number
14198-59-5
TTD Drug ID
D07DJQ
Formula
C29H41ClN2O4
Canonical SMILES
CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl
InChI
1S/C29H40N2O4.ClH/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;1H/t18-,21-,24+,25-;/m0./s1
InChIKey
HUEYSSLYFJVUIS-MRFSYGAJSA-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
10-O-demethylemetine DM002572 N. A. Oxidation - Demethylation 1 [3]
9-O-demethylemetine DM002570 N. A. Oxidation - Demethylation 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006986 Q-100155 9-O-demethylemetine Oxidation - Demethylation CYP2D6 ... [3]
MR006987 Q-100155 10-O-demethylemetine Oxidation - Demethylation CYP2D6 ... [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 Efficacy and mechanism of action of low dose emetine against human cytomegalovirus. PLoS Pathog. 2016 Jun 23;12(6):e1005717.
2 Metabolism of ipecac alkaloids cephaeline and emetine by human hepatic microsomal cytochrome P450s, and their inhibitory effects on P450 enzyme activities. Biol Pharm Bull. 2001 Jun;24(6):678-82.
3 Poncirin and its metabolite ponciretin attenuate colitis in mice by inhibiting LPS binding on TLR4 of macrophages and correcting Th17/Treg imbalance

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