Phyto4Health

1,6-Do-O-Galloyl-Beta-D-Glucose

Representations & DB's id
ChEBI: CHEBI:15723
ChEMBL: CHEMBL522251
PubChem: 440221
IUPAC: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(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(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1
Standard InChI Key: LYGRISUQIZNHGM-IVABAYMNSA-N
SMILES: O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1O)O)OC(=O)c1cc(O)c(c(c1)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.
PlantVerbascum thapsiforme
PlantTanacetum coccineum
PlantRheum palmatum

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.