General Characteristics
2D structure
NatID 236
Common Name 13-Hydroxy-4β,15H-a-selinen-2-one
Molecular Formula C15H24O2
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 236.178 g/mol
Other names

 

Representations
Smiles C=C(CO)[C@@H]1CC[C@@]2(C)CC(=O)C[C@@H](C)[C@@H]2C1
Inchi InChI=1S/C15H24O2/c1-10-6-13(17)8-15(3)5-4-12(7-14(10)15)11(2)9-16/h10,12,14,16H,2,4-9H2,1,3H3/t10-,12-,14+,15+/m1/s1
Inchi Key KWQWQCHDXMJMAX-DWZYQQQCSA-N
3D Structure

 

Calculated Properties
clogP 2.96
TPSA 37.30
HBD 1
HBA 2
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 17
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9336 Baccharis scandens No Unknown Borkosky, S., Valdés, D. A., Bardón, A., Díaz, J. G., & Herz, W. (1996). Sesquiterpene lactones and other constituents of eirmocephala megaphylla and Cyrtocymura cincta. Phytochemistry, 42(6), 1637–1639. https://doi.org/10.1016/0031-9422(96)82943-8

 

Bioassay ID NPASS ID Target Activity type Activity