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

COA

Grade & Purity:

Moligand™

PubChem CID: 135458101

In stock

Item Number

T614417

Grouped product items
SKU	Size	Availability	Price	Qty
T614417-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,001.90
T614417-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$4,001.90

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TAS2R39 Agonist (11)

Basic Description

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™
Grade	Moligand™
Action Type	AGONIST
Mechanism of action	Agonist of TAS2R39

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
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)

Names and Identifiers

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
INCHI	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
InChIKey	KMJPKUVSXFVQGZ-WQLSNUALSA-N
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
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

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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 Å²
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

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