Afzelechin
precursor
Showing entry for Afzelechin
Identification
- PhytoHub ID
- PHUB000270
- Name
- Afzelechin
- Systematic Name
- Not Available
- Synonyms
- 3,5,7,4'-tetrahydroxyflavan
- CAS Number
- Not Available
- Average Mass
- 274.272
- Monoisotopic Mass
- 274.084123551
- Chemical Formula
- C15H14O5
- IUPAC Name
- (3S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
- InChI Key
- RSYUFYQTACJFML-CFMCSPIPSA-N
- InChI Identifier
InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15?/m0/s1
- SMILES
O[C@H]1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C=C1
- Structure
Structure for Afzelechin
Calculated Properties
- Solubility (ALOGPS)
- 4.63e-01 g/l
- LogS (ALOGPS)
- -2.77
- LogP (ALOGPS)
- 1.29
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 1
- Polar Surface Area
- 90.15
- Refractivity
- 72.01880000000001
- Polarizability
- 27.83095555881842
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.284344058739364
- pKa (strongest acidic)
- 9.14976039466817
- 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 Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavan-3-ols
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavans
- Direct Parent Name
- Flavan-3-ols
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Oxacyclic compounds", "Polyols", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alcohol", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromane", "Ether", "Flavan-3-ol", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Polyol", "Secondary alcohol"]
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Kiwi | Fruit, Tropical fruits | Publications | Show |
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