Phyto4Health

3,6-Di-O-Galloyl-Beta-D-Glucose

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL224536
PubChem: 44421782
IUPAC: [(2R,3R,4S,5R,6R)-3,5,6-trihydroxy-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Standard InChI: InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(29)32-5-12-15(27)17(16(28)20(31)33-12)34-19(30)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-28,31H,5H2/t12-,15-,16-,17+,20-/m1/s1
Standard InChI Key: LRSHPKZSGRNHIX-MAECAPAWSA-N
SMILES: O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O

Molecular propeties

AlogP: -1.26
Hydrogen bonds acceptors: 14
Hydrogen bonds donors: 9
Rotatable bonds: 5
Number of rings: 3
Molecular Weight: 484.09
Topological polar surface area: 244
Number of aromatic rings: 2
Fsp3: 0.3
Number of carbons: 20

Plant sources

Part of plant Plant name Ref.
PlantPolygonum bistorta

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.