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

General Information of Drug (ID: DR2159)
Drug Name
AS-35335
Synonyms
Isoquercetin; Glucosyl 3-quercetin; Hirsutrin; Isoquercitrin; Isotrifoliin; Quercetin 3-D-glucoside; Quercetin 3-O-glucoside; Quercetin 3-beta-O-glucoside; Quercetin 3-beta-glucoside; Quercetin 3-glucoside; Quercetin 3-monoglucoside; Quercetin 3-o-glucopyranoside; Quercetin-3-O-glucopyranoside; Quercetol 3-glucoside; Quercetol 3-monoglucoside; quercetin 3-O-beta-D-glucopyran; quercetin-3-O-glucoside; quercetin-3-glucoside; 3-Glucosylquercetin; 482-35-9; 6HN2PC637T; BRN 0100989; CHEBI:68352; CHEMBL250450; NSC 115918; UNII-6HN2PC637T
Indication Venous thromboembolism [ICD11: BD72] Phase 2/3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 464.4 Topological Polar Surface Area 207
Heavy Atom Count 33 Rotatable Bond Count 4
Hydrogen Bond Donor Count 8 Hydrogen Bond Acceptor Count 12
Cross-matching ID
PubChem CID
5280804
ChEBI ID
CHEBI:68352
CAS Number
482-35-9
TTD Drug ID
D04PBH
Formula
C21H20O12
Canonical SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
InChI
1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
InChIKey
OVSQVDMCBVZWGM-QSOFNFLRSA-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
Leucocyanidin DM006046
71629
Hydrolysis - Hydrolysis 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006509 AS-35335 Leucocyanidin Hydrolysis - Hydrolysis bglA [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Beta-glucosidase (bglA) DME1175 Bacillus subtilis
Q9ZNN7_BACSP
3.2.1.21
[2]
Beta-glucosidase (bglA) DME1479 Veillonella parvula
R5RU84_9BACE
3.2.1.21
[2]
Beta-glucosidase (bglA) DME1477 Bacteroides dorei
R5RU84_9BACE
3.2.1.21
[2]
Unclear metabolic mechanism (DME-unclear) DME2045 Eubacterium ramulus Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME2047 Enterococcus casseliflavus Not Available Not Available [3]
References
1 ClinicalTrials.gov (NCT02195232) Cancer Associated Thrombosis and Isoquercetin (CATIQ)
2 Identification of rutin deglycosylated metabolites produced by human intestinal bacteria using UPLC-Q-TOF/MS. J Chromatogr B Analyt Technol Biomed Life Sci. 2012 Jun 1;898:95-100.
3 Degradation of quercetin-3-glucoside in gnotobiotic rats associated with human intestinal bacteria. J Appl Microbiol. 2000 Dec;89(6):1027-37.

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