Phyto4Health

Kaempferol-3-O-Rutinoside

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL398138
PubChem: 20055286
IUPAC: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Standard InChI: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17-,18-,20+,21+,22+,23-,26+,27+/m1/s1
Standard InChI Key: RTATXGUCZHCSNG-WLPGYADJSA-N
SMILES: Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O

Molecular propeties

AlogP: -1.39
Hydrogen bonds acceptors: 15
Hydrogen bonds donors: 9
Rotatable bonds: 6
Number of rings: 5
Molecular Weight: 594.16
Topological polar surface area: 245
Number of aromatic rings: 3
Fsp3: 0.444
Number of carbons: 27

Plant sources

Part of plant Plant name Ref.
PlantThymus vulgaris
PlantFoeniculum vulgare
PlantHumulus lupulus
PlantChelidonium majus
PlantCrocus sativus

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.