Phyto4Health

Beta-Sitostenone

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL221543
PubChem: 9801811
IUPAC: (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Standard InChI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,24-27H,7-9,11-18H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1
Standard InChI Key: KYOFIJXMVNQYFC-XJZKHKOHSA-N
SMILES: CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)C2)C

Molecular propeties

AlogP: 8.23
Hydrogen bonds acceptors: 1
Hydrogen bonds donors: 0
Rotatable bonds: 6
Number of rings: 4
Molecular Weight: 412.37
Topological polar surface area: 17.1
Number of aromatic rings: 0
Fsp3: 0.897
Number of carbons: 29

Plant sources

Part of plant Plant name Ref.
PlantConium maculatum

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
IC509400 nMCathepsin DP07339