Equol
Showing entry for Equol
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)[C@H]1COC2=CC(O)=CC=C2C1
- Structure
Structure for Equol
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
External Links
No external links
Taxonomy as Metabolite
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Isoflavones
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Daidzein | Polyphenols | Flavonoids | Isoflavones | Show Food Phytochemical |
| Daidzin | Polyphenols | Flavonoids | Isoflavones | Show Food Phytochemical |
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
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Daidzein | Equol | human | plasma, serum, urine | gut microbiota metabolite | 12h-24h | 50-200 nmol/L | 10-30% | C15H14O3 | 242.094294311 | Publications | |||
| Daidzin | Equol | human | plasma, urine | gut microbiota metabolite | 12h-24h | 50-200 nmol/L | 1-5% | C15H14O3 | 242.094294311 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Daidzein | Equol | Genotype | Effect, clusters | Publications | ||
| Daidzein | Equol | Microbiota | Effect, clusters | Publications | ||
| Daidzein | Equol | Sex | Effect, clusters | Publications |