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3,3'-Digalloylprocyanidin B2

PubChem CID: 124016

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Compound Synonyms 79907-44-1, Procyanidin B2 3,3'-di-O-gallate, 3,3'-Digalloylprocyanidin B2, CHEMBL39504, [(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, Proanthocyanidin B2 3,3'-O-gallate, (2R,2'R,3R,3'R,4R)-2,2'-Bis(3,4-dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-[4,8'-bichromane]-3,3'-diyl bis(3,4,5-trihydroxybenzoate), 212066-01-8, Procyanidin B2 3,3'-di-O-gallate (>80%), CHEBI:172846, DTXSID101000836, 3,3a(2)-Digalloylprocyanidin B2, HY-N9790, Procyanidin B2-3,3'-di-O-gallate, BDBM50423642, AKOS040762700, Benzoic acid, 3,4,5-trihydroxy-, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-5,5',7,7'-tetrahydroxy(4,8'-bi-2H-1-benzopyran)-3,3'-diyl ester, (2R-(2alpha,3alpha,4beta(2'R*,3'R*)))-, DB-225168, CS-0203848, G89056, 3-O-Galloylepicatechin-(4beta->8)-epicatechin-3-O-gallate, Procyanidin B2 3,3 inverted exclamation marka-di-O-gallate, (2R,3R)-3-O-Galloylepicatechin-4.beta.,8-[(2R,3R)-3-O-galloylepicatechin], (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyphenyl)carbonyloxy]-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate, [(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-4-yl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate, [(2R,3R,4R)-2-(3,4-Dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-(3,4,5-Trihydroxybenzoyl)Oxy-Chroman-8-Yl]-5,7-Dihydroxy-Chroman-3-Yl] 3,4,5-Trihydroxybenzoate, Benzoic acid, 3,4,5-trihydroxy-, (2R,2'R,3R,3'R,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-5,5',7,7'-tetrahydroxy[4,8'-bi-2H-1-benzopyran]-3,3'-diyl ester, Benzoic acid, 3,4,5-trihydroxy-, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-5,5',7,7'-tetrahydroxy[4,8'-bi-2H-1-benzopyran]-3,3'-diyl ester, [2R-[2.alpha.,3.alpha.,4.beta.(2'R*,3'R*)]]-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 354.0
Hydrogen Bond Donor Count 14.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(CC1CC2CCCC(C3C4CCCCC4CC(C4CCCCC4)C3CC(C)C3CCCCC3)C2CC1C1CCCCC1)C1CCCCC1
Np Classifier Class Flavan-3-ols, Proanthocyanins
Deep Smiles OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O[C@@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))cccccc6)O))O)))))))))O))))))OC=O)cccO)ccc6)O))O))))))))cccccc6)O))O
Heavy Atom Count 64.0
Classyfire Class Flavonoids
Description Isolated from Rheum rhizome and Thea sinensis (tea). Proanthocyanidin B2 3,3'-digallate is found in tea, green vegetables, and common grape.
Scaffold Graph Node Level OC(OC1CC2CCCC(C3C4CCCCC4OC(C4CCCCC4)C3OC(O)C3CCCCC3)C2OC1C1CCCCC1)C1CCCCC1
Classyfire Subclass Biflavonoids and polyflavonoids
Isotope Atom Count 0.0
Molecular Complexity 1580.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id Q72547, Q04759, P52020, n.a.
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
Prediction Hob 0.0
Class Flavonoids
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 4.7
Superclass Phenylpropanoids and polyketides
Subclass Biflavonoids and polyflavonoids
Gsk 4 400 Rule False
Molecular Formula C44H34O20
Scaffold Graph Node Bond Level O=C(OC1Cc2cccc(C3c4ccccc4OC(c4ccccc4)C3OC(=O)c3ccccc3)c2OC1c1ccccc1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key KTLUHRSHFRODPS-RIQPQZJCSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1363636363636363
Logs -4.716
Rotatable Bond Count 9.0
Logd 1.49
Synonyms 3-O-Galloylepicatechin-(4beta->8)-epicatechin-3-O-gallate, 3,3'-Digalloylprocyanidin B2, Proanthocyanidin B2 3,3'-digallate, Proanthocyanidin B2 3,3'-O-gallate, Procyanidin B2 3,3'-di-O-gallate, Proanthocyanidin b2 3,3'-O-gallate, Procyanidin b2 3,3'-di-O-gallate, Procyanidin b2-3,3'-di-O-gallate, (2R,3R)-2-(3,4-Dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid, Proanthocyanidin b2 3,3'-digallic acid, procyanidin b-2 3,3'-di-o-gallate, procyanidin b2 3,3'-di-o-gallate
Esol Class Poorly soluble
Functional Groups cC(=O)OC, cO, cOC
Compound Name 3,3'-Digalloylprocyanidin B2
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 882.164
Formal Charge 0.0
Monoisotopic Mass 882.164
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 882.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 False
Esol -8.096213200000005
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
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
Nring 8.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Biflavonoids and polyflavonoids
Np Classifier Superclass Flavonoids

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