General Characteristics
2D structure
NatID 1557
Common Name NatID_1557
Molecular Formula C15H22O
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 218.167 g/mol
Other names 19598-45-9

 

Representations
Smiles CC(C)=C1C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C
Inchi InChI=1S/C15H22O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h8,11H,5-7,9H2,1-4H3/t11-,15+/m0/s1
Inchi Key DZOKWSREAZGFFC-XHDPSFHLSA-N
3D Structure

 

Calculated Properties
clogP 4.05
TPSA 17.07
HBD 0
HBA 1
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 16
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 1

 

Experiments
EID Source Semisynthetic? Confidence level References
10238 Senecio volckmannii var. pinohachense No Low Castro, S. J., García, M. E., Padrón, J. M., Navarro-Vázquez, A., Gil, R. R., & Nicotra, V. E. (2018). Phytochemical Study of Senecio volckmannii Assisted by CASE-3D with Residual Dipolar Couplings and Isotropic 1H/13C NMR Chemical Shifts. Journal of Natural Products, 81(11), 2329–2337. https://doi.org/10.1021/acs.jnatprod.8b00162

 

Bioassay ID NPASS ID Target Activity type Activity