AUS-131

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Search structure


Synonyms	(S)-Equol Aus-131
Status
Molecule Category	Free-form
UNII	2T6D2HPX7Q
EPA CompTox	DTXSID0022309

Structure


InChI Key	ADFCQWZHKCXPAJ-GFCCVEGCSA-N
Smiles	Oc1ccc([C@H]2COc3cc(O)ccc3C2)cc1
InChI	InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H14O3
Molecular Weight	242.27
AlogP	2.82
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	49.69
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	18.0

Pharmacology

Mechanism of Action	Action	Reference
Estrogen receptor beta agonist	AGONIST	Other

Target Conservation


Protein: Estrogen receptor beta Description: Estrogen receptor beta Organism : Homo sapiens Q92731 ENSG00000140009

Cross References

Resources	Reference
ChEBI	34741
ChEMBL	CHEMBL198877
DrugBank	DB11674
FDA SRS	2T6D2HPX7Q
Human Metabolome Database	HMDB0002209
KEGG	C14131
SureChEMBL	SCHEMBL43647
ZINC	ZINC000000388661

CONTENTS

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025