General Characteristics
2D structure
NatID 1698
Common Name NatID_1698
Molecular Formula C10H18O3
Chemical Class Oxepanes
Molecular Weight 186.126 g/mol
Other names 137172-12-4

 

Representations
Smiles CC(C)C1CC(O)C2(C)OC2C1O
Inchi InChI=1S/C10H18O3/c1-5(2)6-4-7(11)10(3)9(13-10)8(6)12/h5-9,11-12H,4H2,1-3H3
Inchi Key NZDKNMLGJWVXAH-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 0.54
TPSA 52.99
HBD 2
HBA 3
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 13
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
10418 Mikania saltensis No Low Cuenca, M. D. R., Catalan, C. A. N., Díaz, J. G., & Herz, W. (1991). Monoterpenes and Lignans from Mikania saltensis. Journal of Natural Products, 54(4), 1162–1164. https://doi.org/10.1021/np50076a047

 

Bioassay ID NPASS ID Target Activity type Activity