Showing entry for Equol
Identification
- PhytoHub ID
- PHUB001774
- Name
- Equol
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 242.2699
- Monoisotopic Mass
- 242.094294314
- Chemical Formula
- C15H14O3
- IUPAC Name
- (-)-equol
- 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
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
- 25.814472608961456
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.855539683956429
- pKa (strongest acidic)
- 9.632070985862319
External Links
No external links
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
Daidzein | Polyphenols | Flavonoids | Isoflavones | Show Precursor |
Daidzin | Polyphenols | Flavonoids | Isoflavones | Show Precursor |
Spectra
No spectra information available