Phyto4Health

Isoschaftoside

Representations & DB's id

ChEBI: CHEBI:75589
ChEMBL: CHEMBL2437365
PubChem: 3084995
IUPAC: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
Standard InChI: InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1
Standard InChI Key: OVMFOVNOXASTPA-VYUBKLCTSA-N
SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O

Molecular propeties

AlogP: -1.75
Hydrogen bonds acceptors: 14
Hydrogen bonds donors: 10
Rotatable bonds: 4
Number of rings: 5
Molecular Weight: 564.15
Topological polar surface area: 247
Number of aromatic rings: 3
Fsp3: 0.423
Number of carbons: 26

Plant sources

Part of plant Plant name Ref.
PlantPimpinella saxifraga
PlantRosa davurica
RootGlycyrrhiza glabra
PlantGlycyrrhiza uralensis

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Others50 %Protein-tyrosine phosphatase 1BP18031