Phyto4Health

Pedalitin-6-O-Glucoside

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL1272196
PubChem: 5320439
IUPAC: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Standard InChI: InChI=1S/C22H22O12/c1-31-14-6-13-16(11(26)5-12(32-13)8-2-3-9(24)10(25)4-8)18(28)21(14)34-22-20(30)19(29)17(27)15(7-23)33-22/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22+/m1/s1
Standard InChI Key: WLDSVYQTJXGHOT-GSVZXUNASA-N
SMILES: OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2O)c(=O)cc(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

Molecular propeties

AlogP: -0.24
Hydrogen bonds acceptors: 12
Hydrogen bonds donors: 7
Rotatable bonds: 5
Number of rings: 4
Molecular Weight: 478.11
Topological polar surface area: 196
Number of aromatic rings: 3
Fsp3: 0.318
Number of carbons: 22

Plant sources

Part of plant Plant name Ref.
PlantSesamum indicum

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.