General Characteristics
2D structure
NatID 1678
Common Name NatID_1678
Molecular Formula C15H24O2
Chemical Class Organooxygen compounds > Alcohols and polyols
Molecular Weight 236.178 g/mol
Other names 172806-87-0

 

Representations
Smiles CC1=CCC(C)(C)[C@@H]2C(=O)[C@H](C)CC[C@@]2(O)C1
Inchi InChI=1S/C15H24O2/c1-10-5-7-14(3,4)13-12(16)11(2)6-8-15(13,17)9-10/h5,11,13,17H,6-9H2,1-4H3/t11-,13+,15-/m1/s1
Inchi Key MLKJSIIRGIPDGR-OSAQELSMSA-N
3D Structure

 

Calculated Properties
clogP 3.10
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
10397 Lippia integrifolia No Low 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