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Procyanidin B2 3,3′-di-O-gallate - 97%, high purity , CAS No.79907-44-1
Basic Description
Synonyms
CHEBI:172846 | Procyanidin B2 3,3'-di-O-gallate | 3,3'-Digalloylprocyanidin B2 | Proanthocyanidin B2 3,3'-O-gallate | DTXSID101000836 | (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyphenyl)carbonyl
Specifications & Purity
≥97%
Storage Temp
Store at -20°C,Argon charged
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Flavonoids
Subclass
Biflavonoids and polyflavonoids
Intermediate Tree Nodes
Not available
Direct Parent
Biflavonoids and polyflavonoids
Alternative Parents
B-type proanthocyanidins Catechin gallates 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Galloyl esters m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-benzopyrans Pyrogallols and derivatives Catechols Benzoyl derivatives Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Carboxylic acid esters Oxacyclic compounds Polyols Hydrocarbon derivatives Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
B-type proanthocyanidin - Proanthocyanidin - Bi- and polyflavonoid skeleton - Catechin gallate - Catechin - Hydroxyflavonoid - Flavan-3-ol - 3'-hydroxyflavonoid - 7-hydroxyflavonoid - 5-hydroxyflavonoid - 4'-hydroxyflavonoid - Flavan - Galloyl ester - Gallic acid or derivatives - M-hydroxybenzoic acid ester - P-hydroxybenzoic acid ester - P-hydroxybenzoic acid alkyl ester - Benzoate ester - Chromane - Benzopyran - 1-benzopyran - Benzenetriol - Benzoic acid or derivatives - Pyrogallol derivative - Benzoyl - Catechol - Alkyl aryl ether - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Dicarboxylic acid or derivatives - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Polyol - Ether - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.
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.
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
Pubchem Sid
504756958
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504756958
IUPAC Name
[(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
INCHI
InChI=1S/C44H34O20/c45-19-11-26(51)34-32(12-19)61-40(16-2-4-22(47)25(50)6-16)42(64-44(60)18-9-30(55)38(58)31(56)10-18)36(34)35-27(52)14-23(48)20-13-33(62-43(59)17-7-28(53)37(57)29(54)8-17)39(63-41(20)35)15-1-3-21(46)24(49)5-15/h1-12,14,33,36,39-40,42,45-58H,13H2/t33-,36-,39-,40-,42-/m1/s1
InChIKey
KTLUHRSHFRODPS-RIQPQZJCSA-N
Smiles
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
Isomeric SMILES
C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
PubChem CID
124016
Molecular Weight
882.73
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
>160° C (dec.)
Molecular Weight
882.700 g/mol
XLogP3
4.700
Hydrogen Bond Donor Count
14
Hydrogen Bond Acceptor Count
20
Rotatable Bond Count
9
Exact Mass
882.164 Da
Monoisotopic Mass
882.164 Da
Topological Polar Surface Area
354.000 Ų
Heavy Atom Count
64
Formal Charge
0
Complexity
1580.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
5
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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