Identification

PhytoHub ID
PHUB000266
Name
(+)-catechin-3-O-gallate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
25615-05-8
Average Mass
444.392
Monoisotopic Mass
444.105646844
Chemical Formula
C22H20O10
IUPAC Name
Not Available
InChI Key
KQANRGDMYUQFAO-DECQLGGBSA-N
InChI Identifier
InChI=1S/C22H20O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,12,18-19,21,23-29H,8H2/t12?,18?,19-,21+/m0/s1
SMILES
OC1=CC2O[[email protected]@H]([[email protected]](CC2C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.42e-01 g/l
LogS (ALOGPS)
-3.50
LogP (ALOGPS)
1.72
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Black teaTeas and herbal teas PublicationsShow
Green teaTeas and herbal teas PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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