Phyto4Health

Quercetin 3-O-Sambubioside

Representations & DB's id

ChEBI: CHEBI:32081
ChEMBL: CHEMBL455758
PubChem: 5487635
IUPAC: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Standard InChI: InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2/t13-,15-,17+,18-,20+,21-,24-,25+,26+/m1/s1
Standard InChI Key: NKFZLEYLWAFYEH-CJNLAGEVSA-N
SMILES: OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O

Molecular propeties

AlogP: -2.08
Hydrogen bonds acceptors: 16
Hydrogen bonds donors: 10
Rotatable bonds: 6
Number of rings: 5
Molecular Weight: 596.14
Topological polar surface area: 266
Number of aromatic rings: 3
Fsp3: 0.423
Number of carbons: 26

Plant sources

Part of plant Plant name Ref.
PlantEucalyptus maideni

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.