General Characteristics
2D structure
NatID 1097
Common Name NatID_1097
Molecular Formula C15H24O2
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 236.178 g/mol
Other names 155556-70-0

 

Representations
Smiles C[C@@H]1CC[C@]2(O)[C@H](C1=O)C(C)(C)C[C@H]1C[C@]12C
Inchi InChI=1S/C15H24O2/c1-9-5-6-15(17)12(11(9)16)13(2,3)7-10-8-14(10,15)4/h9-10,12,17H,5-8H2,1-4H3/t9-,10+,12-,14-,15+/m1/s1
Inchi Key ARIMXCACVHKASK-CFEZUGBKSA-N
3D Structure

 

Calculated Properties
clogP 2.79
TPSA 37.30
HBD 1
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
9245 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., de Fenik, I. J. S., Cerda-García-Rojas, C. M., Mora-Pérez, Y., & Joseph-Nathan, P. (1994). Minor Constituents of Lippia integrifolia. Journal of Natural Products, 57(2), 206–210. https://doi.org/10.1021/np50104a002

 

Bioassay ID NPASS ID Target Activity type Activity