General
Preferred name
EQUOL
Synonyms
AUS-131 ()
(S)-Equol ()
(?)-Equol ()
4',7-Dihydroxyisoflavan ()
4',7-Isoflavandiol ()
(-)-(S)-Equol(?)-Equol ()
(-)-(S)-Equol ()
P&D ID
PD010715
CAS
531-95-3
Tags
drug candidate
natural product
available
Drug indication
Alzheimer disease
Hot flushes
Drug Status
investigational
Max Phase
Phase 2
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION RORgamma antagonist; inhibits AR expression (Tocris Bioactive Compound Library)
DESCRIPTION Equol, a metabolite of soybeans, is an important isoflavone in humans. It specifically binds to 5α-DHT, and is a high affinity estrogen receptor β ligand with a Ki of 0.73 nM. (BOC Sciences Bioactive Compounds)
Compound Sets
11
BOC Sciences Bioactive Compounds
equol-cas-531-95-3-item-84-70697
Cayman Chemical Bioactives
10010173
ChEMBL Drugs
CHEMBL198877
Drug Repurposing Hub
DrugBank
DB11674
DrugMAP
DMZMSQJ
MedChem Express Bioactive Compound Library
HY-100583
NURSA ligand set
nursa/index.jsf?doi=10.1621%2F78C62792E0
ReFrame library
Selleckchem Bioactive Compound Library
equol
Tocris Bioactive Compound Library
6158
External IDs
26
Properties
(calculated by RDKit )
Molecular Weight
242.09
Hydrogen Bond Acceptors
3
Hydrogen Bond Donors
2
Rotatable Bonds
1
Ring Count
3
Aromatic Ring Count
2
cLogP
2.82
TPSA
49.69
Fraction CSP3
0.2
Chiral centers
1.0
Largest ring
6.0
QED
0.81
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Primary Target
Estrogen and Related Receptors
MOA
Agonist
Estrogen receptor agonist
Target
ESR1, ESR2
Endogenous Metabolite
Estrogen Receptor/ERR
Estrogen/progestogen Receptor
Pathway
Metabolic Enzyme/Protease
Vitamin D Related/Nuclear Receptor
Solubility
Soluble in Acetonitrile (Slightly), DMSO (Slightly), Ethanol (Slightly), Methanol (Slightly)
Source data