(-)-Phaseollinisoflavan
precursor
Showing entry for (-)-Phaseollinisoflavan
Identification
- PhytoHub ID
- PHUB001711
- Name
- (-)-Phaseollinisoflavan
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 324.376
- Monoisotopic Mass
- 324.136159124
- Chemical Formula
- C20H20O4
- IUPAC Name
- 6-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]-2,2-dimethyl-2H-chromen-5-ol
- InChI Key
- UUJBHSNXZMGYBT-ZDUSSCGKSA-N
- InChI Identifier
InChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1
- SMILES
[H][C@]1(COC2=C(C1)C=CC(O)=C2)C1=C(O)C2=C(OC(C)(C)C=C2)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.19e-02 g/l
- LogS (ALOGPS)
- -4.43
- LogP (ALOGPS)
- 3.77
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 58.92
- Refractivity
- 93.35359999999999
- Polarizability
- 35.935373557335545
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.57964421964058
- pKa (strongest acidic)
- 9.43811666002344
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Isoflavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Pyranoisoflavonoids
- Direct Parent Name
- Pyranoisoflavonoids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "2,2-dimethyl-1-benzopyrans", "Alkyl aryl ethers", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Isoflavanols", "Oxacyclic compounds"]
- External Descriptor Annotations
- ["Isoflavanes", "Isoflavans", "hydroxyisoflavans", "isoflavans"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2,2-dimethyl-1-benzopyran", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromane", "Ether", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavan", "Isoflavanol", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyranoisoflavonoid"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available