Phyto4Health

(3-O-Sinapoyl)-Beta-D-Fructofuranosyl-(2->1)-(6-O-Sinapoyl)-Alpha-D-Glucopyranoside

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL3581233
PubChem: 11968389
IUPAC: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Standard InChI: InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-,30+,31-,32+,33-,34+/m1/s1
Standard InChI Key: FHIJMQWMMZEFBL-OPSYHMPNSA-N
SMILES: COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@@H]([C@H]([C@@H]3OC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)O)CO)[C@@H]([C@H]([C@@H]2O)O)O)cc(c1O)OC

Molecular propeties

AlogP: -1.42
Hydrogen bonds acceptors: 19
Hydrogen bonds donors: 8
Rotatable bonds: 15
Number of rings: 4
Molecular Weight: 754.23
Topological polar surface area: 279
Number of aromatic rings: 2
Fsp3: 0.471
Number of carbons: 34

Plant sources

Part of plant Plant name Ref.
PlantPolygala sibirica
PlantPolygala tenuifolia

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.