theaflavin-3′-O-gallate - Moligand™ , Agonist of TAS2R39, CAS No.T614417, Agonist of TAS2R39

CAS: T614417 Cat. No.: T614417 PubChem CID: 135458101

GRADE & PURITY Moligand™

Synonyms

Theaflavin-3-O-gallate | [(2R,3R)-5,7-dihydroxy-2-[3,4,5-trihydroxy-6-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate | AKOS027326812 | DTXSID90184540

Storage

Room temperature

Specifications

Synonyms

Theaflavin-3-O-gallate | [(2R, 3R)-5, 7-dihydroxy-2-[3, 4, 5-trihydroxy-6-oxo-1-[(2R, 3R)-3, 5, 7-trihydroxy-3, 4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3, 4-dihydro-2H-chromen-3-yl] 3, 4, 5-trihydroxybenzoate | AKOS027326812 | DTXSID90184540

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of TAS2R39

Names and Identifiers

• Canonical Smiles: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C4=C3C=C(C=C(C4=O)O)[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O
• IUPAC Name: [(2R,3R)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• InChIKey: KMJPKUVSXFVQGZ-WQLSNUALSA-N
• INCHI: 1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34-,35-/m1/s1
• Isomeric SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C4=C3C=C(C=C(C4=O)O)[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O
• PubChem CID: 135458101

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavans
• Intermediate Tree Nodes: Flavan-3-ols
• Direct Parent: Catechins
• Alternative Parents: 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Galloyl esters p-Hydroxybenzoic acid alkyl esters m-Hydroxybenzoic acid esters 1-benzopyrans Tropolones Pyrogallols and derivatives Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Secondary alcohols Cyclic ketones Carboxylic acid esters Monocarboxylic acids and derivatives Polyols Oxacyclic compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Catechin - 3'-hydroxyflavonoid - 3-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - Galloyl ester - Gallic acid or derivatives - P-hydroxybenzoic acid alkyl ester - M-hydroxybenzoic acid ester - P-hydroxybenzoic acid ester - Benzoate ester - Chromane - Benzopyran - 1-benzopyran - Benzenetriol - Benzoic acid or derivatives - Tropolone - Pyrogallol derivative - Tropone - Benzoyl - Phenol - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Secondary alcohol - Cyclic ketone - Carboxylic acid ester - Polyol - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as catechins. These are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol.
• External Descriptors: Not available

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)

TAS2R39 Tchem Taste receptor type 2 member 39 (0 Activities)

Discover Target: TAS2R39

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 716.600 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 5
• Exact Mass: 716.138 Da
• Monoisotopic Mass: 716.138 Da
• Topological Polar Surface Area: 284.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1390.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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