General Characteristics
2D structure
NatID 1096
Common Name NatID_1096
Molecular Formula C15H26O
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 222.198 g/mol
Other names 172926-07-7

 

Representations
Smiles CC1=CCC[C@](C)(O)[C@@H]2CC(C)(C)C[C@@H]2C1
Inchi InChI=1S/C15H26O/c1-11-6-5-7-15(4,16)13-10-14(2,3)9-12(13)8-11/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15-/m0/s1
Inchi Key FNFDOMBAWBPKHS-GUTXKFCHSA-N
3D Structure

 

Calculated Properties
clogP 3.92
TPSA 20.23
HBD 1
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
9244 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