Phyto4Health

1,2,6-Tri-O-Galloyl-Beta-D-Glucose

Representations & DB's id
ChEBI: CHEBI:27395
ChEMBL: CHEMBL447974
PubChem: 440308
IUPAC: [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Standard InChI: InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1
Standard InChI Key: LLENXGNWVNSBQG-VFTFQOQOSA-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)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O

Molecular propeties
AlogP: -0.28
Hydrogen bonds acceptors: 18
Hydrogen bonds donors: 11
Rotatable bonds: 7
Number of rings: 4
Molecular Weight: 636.1
Topological polar surface area: 311
Number of aromatic rings: 3
Fsp3: 0.222
Number of carbons: 27

Plant sources

Part of plant Plant name Ref.
PlantPunica granatum
PlantVerbascum thapsiforme
PlantJuglans regia
PlantTanacetum coccineum
PlantGlycyrrhiza uralensis

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.