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

General Information of Drug (ID: DR1814)
Drug Name
GTPL-1666
Synonyms
Divinorin A; Salvinorin A; Mexican mint; Salvinorin; Salvonorin A; T56W91NG6J; herbal ecstasy; salvinorin-A; (-)-Salvinorin A; (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(3-furanyl)dodechydro-6a,10b-dimethyl-4,10-dioxo-2H-naphtho[2,1-c]pyran-7-carboxylic acid methyl ester; 2H-Naphtho(2,1-c)pyran-7-carboxylic acid, 9-(acetyloxy)-2-(3-furanyl)dodecahydro-6a,10b-dimethyl-4,10-dioxo-, methyl ester, (2S-(2alpha,4aalpha,6abeta,7beta,9beta,10aalpha,10bbeta))-; 83729-01-5; CHEBI:67900; CHEMBL445332; UNII-T56W91NG6J
Indication Cerebral vasospasm [ICD11: BA85] Phase 1 []
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 432.5 Topological Polar Surface Area 109
Heavy Atom Count 31 Rotatable Bond Count 5
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
128563
PubChem SID
841714 ; 10242083 ; 16381046 ; 24899776 ; 29307586 ; 47437902 ; 50067596 ; 50111292 ; 57342629 ; 78263362 ; 103457931 ; 104045748 ; 104368418 ; 121501581 ; 134221828 ; 134342542 ; 135085570 ; 135652714 ; 137248535 ; 143385099 ; 160711073 ; 162223660 ; 163311939 ; 170485795 ; 175611615 ; 177748824 ; 198941395 ; 224003872 ; 226424572 ; 241146906 ; 246472304
ChEBI ID
CHEBI:67900
CAS Number
83729-01-5
TTD Drug ID
D06EXA
Formula
C23H28O8
Canonical SMILES
CC(=O)OC1CC(C2(CCC3C(=O)OC(CC3(C2C1=O)C)C4=COC=C4)C)C(=O)OC
InChI
1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
InChIKey
OBSYBRPAKCASQB-AGQYDFLVSA-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
GTPL-1666 Metabolite M3 DM003463 N. A. Hydrolysis - Hydrolysis 1 [1]
SalB DM003461
11440685
Unclear 1 [1]
GTPL-1666 Metabolite M1 DM003462 N. A. Hydrolysis - Hydrolysis 2 [1]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003913 GTPL-1666 SalB Unclear CES [1]
MR003915 GTPL-1666 GTPL-1666 Metabolite M3 Hydrolysis - Hydrolysis CADL [1]
MR003914 SalB GTPL-1666 Metabolite M1 Hydrolysis - Hydrolysis CADL [1]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Ca-dependent lactonase (CADL) DMEN122 Homo sapiens Not Available Not Available [1]
Carboxylesterase (CES) DMEN121 Homo sapiens Not Available Not Available [1]
Cytochrome P450 1A1 (CYP1A1) DME0006 Homo sapiens
CP1A1_HUMAN
1.14.14.1
[2]
Cytochrome P450 2C18 (CYP2C18) DME0017 Homo sapiens
CP2CI_HUMAN
1.14.14.1
[2]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 2E1 (CYP2E1) DME0013 Homo sapiens
CP2E1_HUMAN
1.14.14.1
[2]
UDP-glucuronosyltransferase 2B7 (UGT2B7) DME0040 Homo sapiens
UD2B7_HUMAN
2.4.1.17
[2]
⏷ Show the Full List of 7  DME(s)
References
1 In vitro stability and metabolism of salvinorin A in rat plasma
2 Evaluation of the transport, in vitro metabolism and pharmacokinetics of Salvinorin A, a potent hallucinogen. Eur J Pharm Biopharm. 2009 Jun;72(2):471-7.

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