Identification

PhytoHub ID
PHUB001774
Name
Equol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
242.274
Monoisotopic Mass
242.094294311
Chemical Formula
C15H14O3
IUPAC Name
(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
InChI Key
ADFCQWZHKCXPAJ-GFCCVEGCSA-N
InChI Identifier
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
SMILES
OC1=CC=C(C=C1)[[email protected]]1COC2=CC(O)=CC=C2C1
Structure

Calculated Properties

Solubility (ALOGPS)
4.45e-02 g/l
LogS (ALOGPS)
-3.74
LogP (ALOGPS)
2.91
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
49.69
Refractivity
68.96020000000001
Polarizability
25.74821821058413
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.855539683956429
pKa (strongest acidic)
9.632070985862319
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
DaidzeinPolyphenolsFlavonoidsIsoflavonesShow Precursor
DaidzinPolyphenolsFlavonoidsIsoflavonesShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Isoflavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Isoflavans
Direct Parent Name
Isoflavanols
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Oxacyclic compounds"]
External Descriptor Annotations
["Isoflavanes", "hydroxyisoflavans", "isoflavans"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromane", "Ether", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavanol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

PrecursorFood SourceFood Source Group
DaidzeinSoy beanSoy and soy productsShow
DaidzeinSoy milkSoy and soy productsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Daidzein Equolhumanplasma, urinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC15H14O3242.094294311
Daidzin Equolhumanplasma, urinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC15H14O3242.094294311

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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