General Characteristics
2D structure
NatID 1093
Common Name NatID_1093
Molecular Formula C15H20O2
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 232.146 g/mol
Other names 172806-86-9

 

Representations
Smiles C[C@@H]1CC(=O)C2=C1C(=O)C(C)(C)C[C@H]1C[C@@]21C
Inchi InChI=1S/C15H20O2/c1-8-5-10(16)12-11(8)13(17)14(2,3)6-9-7-15(9,12)4/h8-9H,5-7H2,1-4H3/t8-,9+,15-/m1/s1
Inchi Key PUPACQJMSZEBOJ-CEFVDNRUSA-N
3D Structure

 

Calculated Properties
clogP 2.92
TPSA 34.14
HBD 0
HBA 2
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 17
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9241 Lippia integrifolia No Unknown del C. Coronel, A., Cerda-García-Rojas, C. M., Joseph-Nathan, P., & Catalán, C. A. N. (2006). Chemical composition, seasonal variation and a new sesquiterpene alcohol from the essential oil ofLippia integrifolia. Flavour and Fragrance Journal, 21(5), 839–847. https://doi.org/10.1002/ffj.1736 Catalán, C. A. N., de Lampasona, M. E. P., Cerda-García-Rojas, C. M., & Joseph-Nathan, P. (1995). Trace Constituents of Lippia integrifolia. Journal of Natural Products, 58(11), 1713–1717. https://doi.org/10.1021/np50125a010

 

Bioassay ID NPASS ID Target Activity type Activity