(-)-Epigallocatechin-3-(3''-O-methyl) gallate - ≥98% , CAS No.83104-87-4

CAS: 83104-87-4 Cat. No.: E710318 PubChem CID: 9804842

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1O)O)C(=O)OC2CC3=C(C=C(C=C3OC2C4=CC(=C(C(=C4)O)O)O)O)O
• IUPAC Name: [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
• InChIKey: WVRDOLPMKOCJRJ-DENIHFKCSA-N
• 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
• 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

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavans
        • Level5 Flavan-3-ols
          • Level6 Catechins
            • Level7 Catechin gallates

• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MMP14 Tchem Matrix metalloproteinase 14 (1592 Activities)

Discover Target: MMP14

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DYRK1A Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 1A (6484 Activities)

Discover Target: DYRK1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MMP7 Tchem Matrix metalloproteinase 7 (1073 Activities)

Discover Target: MMP7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Mmp2 Matrix metalloproteinase-2 (12 Activities)

Discover Target: Mmp2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

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