precursor

Showing entry for (+)-catechin-3-O-gallate

Identification

PhytoHub ID
PHUB000266
Name
(+)-catechin-3-O-gallate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
442.376
Monoisotopic Mass
442.08999678
Chemical Formula
C22H18O10
IUPAC Name
catechin 3-O-gallate
InChI Key
LSHVYAFMTMFKBA-LMPOMZQGNA-N
InChI Identifier
InChI=1/C22H18O10/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/h1-7,19,21,23-29H,8H2/t19-,21+/s2
SMILES
OC1=CC(O)=C2C[[email protected]](OC(=O)C3=CC(O)=C(O)C(O)=C3)[[email protected]](OC2=C1)C1=CC(O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.43e-02 g/l
LogS (ALOGPS)
-4.00
LogP (ALOGPS)
2.55
Hydrogen Acceptors
9
Hydrogen Donors
7
Rotatable Bond Count
4
Polar Surface Area
177.14
Refractivity
109.76439999999997
Polarizability
43.13111579555778
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.923554387075869
pKa (strongest acidic)
8.0322798202448
Number of Rings
4
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Spectra

No spectra information available

Food Sources

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