Phyto4Health

Harpagide

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL464889
PubChem: 93045
IUPAC: (1S,4aS,5R,7S,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol
Standard InChI: InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11-,12+,13+,14+,15-/m1/s1
Standard InChI Key: XUWSHXDEJOOIND-YYDKPPGPSA-N
SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(O)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O

Molecular propeties

AlogP: -3.46
Hydrogen bonds acceptors: 10
Hydrogen bonds donors: 7
Rotatable bonds: 3
Number of rings: 3
Molecular Weight: 364.14
Topological polar surface area: 169
Number of aromatic rings: 0
Fsp3: 0.867
Number of carbons: 15

Plant sources

Part of plant Plant name Ref.
PlantTussilago farfara
PlantCentaurea cyanus

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.