Details of the Drug

General Information of Drug (ID: DMUXO3Z)

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

Disease Entry	ICD 11	Status	REF
Benign prostatic hyperplasia	GA90	Phase 2	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

242.27

Topological Polar Surface Area (xlogp)

3

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H14O3
IUPAC Name: (3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
InChI: ADFCQWZHKCXPAJ-GFCCVEGCSA-N

Cross-matching ID

PubChem CID: 91469
DrugBank ID: DB11674
INTEDE ID: DR2443

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Biphenyl dioxygenase (bphC)_{Main DME}	DEUX61H	BPHC_PSEFK	Substrate	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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.