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

General Information of Drug (ID: DR0389)
Drug Name
BS-572
Synonyms
Arto-espasmol; Capilan; Ciclandelato; Ciclandelato [INN-Spanish]; Ciclospasmol; Clandilon; Cyclandelate (mixture of isomers); Cyclandelatum; Cyclandelatum [INN-Latin]; Cyclandelic acid; Cyclergine; Cyclobral; Cyclolyt; Cyclomandol; Cyclospasmol; Dilatan; Novodil; Perebral; Saiclate; Sancyclan; Sepyron; Spasmione; Spasmocyclon; Spasmocyclone; cyclandelate; 3,3,5-Trimethylcyclohexyl mandelate; 3,5,5-Trimethylcyclohexyl amygdalate; 3,5,5-Trimethylcyclohexyl mandelate; 456-59-7; BS 572; Mandelic Acid 3,3,5-Trimethylcyclohexyl Ester; Natil
Indication Raynaud disease [ICD11: BD42] Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 276.4 Topological Polar Surface Area 46.5
Heavy Atom Count 20 Rotatable Bond Count 4
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
2893
ChEBI ID
CHEBI:3988
CAS Number
456-59-7
TTD Drug ID
D05VQI
Formula
C17H24O3
Canonical SMILES
CC1CC(CC(C1)(C)C)OC(=O)C(C2=CC=CC=C2)O
InChI
1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3
InChIKey
WZHCOOQXZCIUNC-UHFFFAOYSA-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
Cyclandelate alcohol DM003426 N. A. Unclear 1 [3]
Cyclandelate acid DM003427 N. A. Unclear 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003874 BS-572 Cyclandelate alcohol Unclear Unclear [3]
MR003875 Cyclandelate alcohol Cyclandelate acid Unclear 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 Cyclandelate in the treatment of cerebral arteriosclerosis. J Am Geriatr Soc. 1976 Jan;24(1):41-5.
2 Integrated analysis on the physicochemical properties of dihydropyridine calcium channel blockers in grapefruit juice interactions. Curr Pharm Biotechnol. 2012 Jul;13(9):1705-17.
3 Cyclandelate. An inhibitor of cholesterol esterification

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.