Identification

PhytoHub ID
PHUB003026
Name
Equol 4'-O-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
418.398
Monoisotopic Mass
418.126382288
Chemical Formula
C21H22O9
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(3S)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]phenoxy}oxane-2-carboxylic acid
InChI Key
VIKIIYUHWNDRNI-XTJIRPOPNA-N
InChI Identifier
InChI=1/C21H22O9/c22-13-4-1-11-7-12(9-28-15(11)8-13)10-2-5-14(6-3-10)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12-,16+,17+,18-,19+,21-/s2
SMILES
O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)[C@H]2COC3=C(C2)C=CC(O)=C3)O[C@@H]([C@H]1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
145.91
Refractivity
100.97200000000002
Polarizability
41.13689313471744
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868267613770613
pKa (strongest acidic)
3.2656445776163974
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Flavonoid metabolites
Sub-class
Isoflavones (parent, host and microbial metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
DaidzinPolyphenolsFlavonoidsIsoflavonesShow Food Phytochemical
DaidzeinPolyphenolsFlavonoidsIsoflavonesShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
DaidzeinRed cloverPulses and beans PublicationsShow
DaidzeinSoy beanSoy and soy productsShow
DaidzeinSoy milkSoy and soy productsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Daidzin Equol 4'-O-glucuronidehumanurinehost-gut microbiota co-metaboliteNot AvailableNot AvailableNot AvailableC21H22O9418.126382288 Publications
Daidzein Equol 4'-O-glucuronidehumanurinehost-gut microbiota co-metaboliteNot AvailableNot AvailableNot AvailableC21H22O9418.126382288 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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