Phyto4Health

Isorhoifolin

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL454778
PubChem: 9851181
IUPAC: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Standard InChI: InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
Standard InChI Key: FKIYLTVJPDLUDL-SLNHTJRHSA-N
SMILES: O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O

Molecular propeties

AlogP: -1.1
Hydrogen bonds acceptors: 14
Hydrogen bonds donors: 8
Rotatable bonds: 6
Number of rings: 5
Molecular Weight: 578.16
Topological polar surface area: 225
Number of aromatic rings: 3
Fsp3: 0.444
Number of carbons: 27

Plant sources

Part of plant Plant name Ref.
PlantPimpinella saxifraga

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.