Basic information
- CAS
25615-05-8- Standard SMILES
O=C(OC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1- InChIKey
LSHVYAFMTMFKBA-UHFFFAOYSA-N- Molecular formula
- C22H18O10
- Average molar mass
- 442.4 g/mol
- Monoisotopic mass
- 442.08999677
Overview
3-Galloylcatechin is a catechin.
Names & identifiers
- Preferred name
- 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxychroman-3-Yl 3,4,5-Trihydroxybenzoate
- IUPAC
- [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
- English name
- Benzoic acid, 3,4,5-trihydroxy-, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
- Molecular formula
- C22H18O10
- Molecular weight
- 442.37
Names & synonyms
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl) 3,4,5-trihydroxybenzoateRefChem:10610023-GalloylcatechinCHEMBL328085(2S,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-(3,4,5-trihydroxybenzoate)Epigallo Catechin Gallate(-)EPICATECHIN GALLATEC22H18O10NSC636594ECG (CG)
Show more names
Benzoic acid, 3,4,5-trihydroxy-, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
(+)-Catechin 3-O-gallateSCHEMBL39046(-) CATECHIN GALLATESCHEMBL293798003,4,5-Trihydroxy-benzoic acid 2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl esterCHEBI:191849HMS5082D05ABA61505
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 177 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 649
Experimental & physicochemical properties
LogP1.68
Physicochemical properties
- FDA UNII
- 78 OW2GLG8Q · 78OW2GLG8Q
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Applications
Uses(+)-Catechin Gallate-13C3 is the isotope labelled analog of (+)-Catechin Gallate (C217515); a derivative of (+)-Catechin (C217500) with differential inhibitory effects on mammalian DNA polymerase and human topoisomerase activities.
Suppliers1 total
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Additional notes
DefinitionChEBI: (+)-catechin-3-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-catechin. It has a role as a metabolite. It is a gallate ester, a polyphenol and a member of flavans. It is functionally related to a (+)-catechin and a gallic acid. It is an enantiomer of a (-)-catechin-3-O-gallate.
Related reactions
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Compound notes
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