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

General Information of Drug (ID: DR2443)
Drug Name
AUS-131
Synonyms
AUS-131; S-Equol; (-)-(S)-Equol; (-)-Equol; (3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol; (3S)-3-(4-hydroxyphenyl)chroman-7-ol; (S)-(-)-4',7-Isoflavandiol; (S)-3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol; (S)-3-(4-Hydroxyphenyl)chroman-7-ol; (S)-Equol; 2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-, (3S)-; 2T6D2HPX7Q; 4',7-Dihydroxyisoflavan; 4',7-Isoflavandiol; 531-95-3; 7,4'-dihydroxyisoflavan; CCRIS 9222; CHEBI:34741; CHEMBL198877; EINECS 208-522-2; Equol; UNII-2T6D2HPX7Q
Indication Prostatic hyperplasia [ICD11: GA90] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 242.27 Topological Polar Surface Area 49.7
Heavy Atom Count 18 Rotatable Bond Count 1
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
91469
Formula
C15H14O3
InChIKey
ADFCQWZHKCXPAJ-GFCCVEGCSA-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
S-equol 4'-glucuronide DM004209 N. A. Unclear 1 [3]
S-equol 7-glucuronide DM004212 N. A. Unclear 1 [3]
Sulfate Conjugate DM004211 N. A. Unclear 1 [4]
Sulfate-Glucuronide Dicojugate DM004210 N. A. Unclear 2 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004600 AUS-131 S-equol 4'-glucuronide Unclear UGT1A1 [3]
MR004602 AUS-131 Sulfate Conjugate Unclear Unclear [4]
MR004604 AUS-131 S-equol 7-glucuronide Unclear UGT1A1 [3]
MR004601 S-equol 4'-glucuronide Sulfate-Glucuronide Dicojugate Unclear Unclear [4]
MR004603 Sulfate Conjugate Sulfate-Glucuronide Dicojugate Unclear Unclear [4]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Biphenyl dioxygenase (bphC) DME1009 Pseudomonas furukawaii
BPHC_PSEFK
1.13.11.39
[2]
UDP-glucuronosyltransferase 1A1 (UGT1A1) DME0004 Homo sapiens
UD11_HUMAN
2.4.1.17
[3]
References
1 ClinicalTrials.gov (NCT00962390) Efficacy and Safety of S-Equol on Men With Benign Prostatic Hyperplasia
2 Flavonoids biotransformation by bacterial non-heme dioxygenases, biphenyl and naphthalene dioxygenase. Appl Microbiol Biotechnol. 2011 Jul;91(2):219-28.
3 S-equol glucuronidation in liver and intestinal microsomes of humans, monkeys, dogs, rats, and mice
4 Elucidation of the metabolic pathway of S-equol in rat, monkey and man

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