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(-)-Epigallocatechin-3-(3''-O-methyl) gallate - ≥98%, high purity , CAS No.83104-87-4
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Flavonoids
Subclass
Flavans
Intermediate Tree Nodes
Flavan-3-ols - Catechins
Direct Parent
Catechin gallates
Alternative Parents
Hydrolyzable tannins Epigallocatechins 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Gallic acid and derivatives M-methoxybenzoic acids and derivatives p-Hydroxybenzoic acid alkyl esters m-Hydroxybenzoic acid esters Methoxyphenols 1-benzopyrans Pyrogallols and derivatives Methoxybenzenes Phenoxy compounds Catechols Benzoyl derivatives Anisoles 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Polyols Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Catechin gallate - Hydrolyzable tannin - Epigallocatechin - 3'-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - Tannin - Gallic acid or derivatives - P-hydroxybenzoic acid alkyl ester - M-hydroxybenzoic acid ester - P-hydroxybenzoic acid ester - Dihydroxybenzoic acid - M-methoxybenzoic acid or derivatives - Benzoate ester - Chromane - Benzopyran - 1-benzopyran - Methoxyphenol - Pyrogallol derivative - Benzenetriol - Benzoic acid or derivatives - Phenol ether - Methoxybenzene - Anisole - Catechol - Phenoxy compound - Benzoyl - Alkyl aryl ether - Phenol - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Polyol - Organoheterocyclic compound - Oxacycle - Ether - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.
External Descriptors
Flavans, Flavanols and Leucoanthocyanidins
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
INCHI
InChI=1S/C23H20O11/c1-32-18-5-10(4-16(28)21(18)30)23(31)34-19-8-12-13(25)6-11(24)7-17(12)33-22(19)9-2-14(26)20(29)15(27)3-9/h2-7,19,22,24-30H,8H2,1H3/t19-,22-/m1/s1
InChIKey
WVRDOLPMKOCJRJ-DENIHFKCSA-N
Smiles
COC1=CC(=CC(=C1O)O)C(=O)OC2CC3=C(C=C(C=C3OC2C4=CC(=C(C(=C4)O)O)O)O)O
Isomeric SMILES
COC1=CC(=CC(=C1O)O)C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C(=C4)O)O)O)O)O
Alternate CAS
83104-87-4
PubChem CID
9804842
MeSH Entry Terms
EGCG3''Me;epigallocatechin-3-O-(3''-O-methyl)-gallate
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
472.400 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
11
Rotatable Bond Count
5
Exact Mass
472.101 Da
Monoisotopic Mass
472.101 Da
Topological Polar Surface Area
186.000 Ų
Heavy Atom Count
34
Formal Charge
0
Complexity
694.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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