4',4''-Dimethylepigallocatechin gallate
Basic information
- CAS
298700-58-0- Standard SMILES
COc1c(O)cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(OC)c(O)c2)cc1O- InChIKey
HFWSXNDMKGHKRD-NHCUHLMSSA-N- Molecular formula
- C24H22O11
- Average molar mass
- 486.4 g/mol
- Monoisotopic mass
- 486.11621151
Overview
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) is a catechin.
Names & identifiers
- Preferred name
- 4',4''-Dimethylepigallocatechin gallate
- IUPAC
- [(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate
Names & synonyms
298700-58-04',4''-Dimethylepigallocatechin gallate4',4''-Di-O-methyl-egcg4',4''-Dimethyl egcg(2R,3R)-2-(3,5-Dihydroxy-4-methoxyphenyl)-5,7-dihydroxychroman-3-yl 3,5-dihydroxy-4-methoxybenzoateSQK5F3Y21Q4',4''-Di-O-methyl-(-)-epigallocatechin-3-o-gallateBenzoic acid, 3,5-dihydroxy-4-methoxy-, (2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester4',4''-di-O-methyl-epigallocatechin-3-gallateRefChem:9117044'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate)[(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate
Show more names
UNII-SQK5F3Y21QCHEMBL2074945SCHEMBL13337342CHEBI:191574DTXSID601341516(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,5-dihydroxy-4-methoxybenzoate4',4"-O-Dimethylepigallocatechin 3-O-gallate4',4"-Dimethyl-(-)-epigallocatechin 3-gallate
Database identifiers
- CAS
298700-58-0- PubChem CID
- 23583136
- DTXSID
DTXSID601341516- ChEMBL
CHEMBL2074945- ChEBI
CHEBI:191574- UNII
- SQK5F3Y21Q
- Nikkaji
- J1.434.339C
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 175 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 698
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…