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

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

Metabolism

No metabolism information available

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