General Characteristics
2D structure
NatID 481
Common Name (6R,7R)-Bisabolone
Molecular Formula C15H24O
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 220.183 g/mol
Other names

 

Representations
Smiles CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=CC1=O
Inchi InChI=1S/C15H24O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14-/m0/s1
Inchi Key KNOUERLLBMJGLF-KBPBESRZSA-N
3D Structure

 

Calculated Properties
clogP 4.29
TPSA 17.07
HBD 0
HBA 1
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 16
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 1

 

Experiments
EID Source Semisynthetic? Confidence level References
9911 Gutierrezia mandonii No Unknown Clemente, S. V., Mareggiani, G., Juárez, B. E., Mendiondo, M. E., van Baren, C. M., Lira, P. D. L., Broussalis, A. M., Bandoni, A. L., & Ferraro, G. E. (2008). Insecticidal Activity of the Essential Oil and Extracts ofGutierrezia mandoniiandG. repens(Asteraceae) Growing in Argentina. Journal of Essential Oil Research, 20(3), 276–278. https://doi.org/10.1080/10412905.2008.9700011

 

Bioassay ID NPASS ID Target Activity type Activity