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[[email protected]]1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C=C1
Structure

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

Taxonomy as Precursor

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

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

No spectra information available

Food Sources

NameGroup
KiwiFruit, Tropical fruits PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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