Phyto4Health

Procyanidin B-2 3,3'-Di-O-Gallate

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL39504
PubChem: 124016
IUPAC: [(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
Standard 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
Standard InChI Key: KTLUHRSHFRODPS-RIQPQZJCSA-N
SMILES: Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O

Molecular propeties

AlogP: 4.96
Hydrogen bonds acceptors: 20
Hydrogen bonds donors: 14
Rotatable bonds: 7
Number of rings: 8
Molecular Weight: 882.16
Topological polar surface area: 354
Number of aromatic rings: 6
Fsp3: 0.136
Number of carbons: 44

Plant sources

Part of plant Plant name Ref.
PlantVitis vinifera
PlantVerbascum thapsiforme
PlantTanacetum coccineum
PlantRheum palmatum
PlantVaccinium vitis-idaea

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.