General Characteristics
2D structure
NatID 1179
Common Name NatID_1179
Molecular Formula C15H18O2
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 230.131 g/mol
Other names

 

Representations
Smiles CC1=C2C(=C(C=O)CCC3C2C3(C)C)CC1=O
Inchi InChI=1S/C15H18O2/c1-8-12(17)6-10-9(7-16)4-5-11-14(13(8)10)15(11,2)3/h7,11,14H,4-6H2,1-3H3
Inchi Key BPXYHOSEAKFLHE-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.84
TPSA 34.14
HBD 0
HBA 2
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 17
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9430 Mandevilla pentlandiana No Very High Cabrera, G. M., Oberti, J. C., Gros, E. G., & Seldes, A. M. (1993). Aromadendrane sesquiterpene from Mandevilla pentlandiana. Phytochemistry, 34(6), 1642–1643. https://doi.org/10.1016/s0031-9422(00)90863-x

 

Bioassay ID NPASS ID Target Activity type Activity