General Characteristics
2D structure
NatID 1054
Common Name NatID_1054
Molecular Formula C15H26O2
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 238.193 g/mol
Other names

 

Representations
Smiles CC(=O)[C@H]1CC[C@@H]2[C@@H]1[C@H](C(C)C)CC[C@@]2(C)O
Inchi InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4,17)13-6-5-12(10(3)16)14(11)13/h9,11-14,17H,5-8H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1
Inchi Key WLXJHVQYKOJBBN-NJVJYBDUSA-N
3D Structure

 

Calculated Properties
clogP 3.03
TPSA 37.30
HBD 1
HBA 2
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 17
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9186 Aldama tucumanensis No Very High Vaccarini, C. E., Palacios, S. M., Meragelman, K. M., & Sosa, V. E. (2002). Antifeedant Activity of Metabolites from Viguiera Tucumanensis. Natural Product Letters, 16(5), 323–327. https://doi.org/10.1080/10575630290030711
9535 Disynaphia multicrenulata No Very High de Gutierrez, A. N., Bardón, A., Catalán, C. A. N., Gedris, T. B., & Herz, W. (2001). Sesquiterpene lactones and other constituents of Disynaphia multicrenulata from Argentina. Biochemical Systematics and Ecology, 29(6), 633–647. https://doi.org/10.1016/s0305-1978(00)00092-2

 

Bioassay ID NPASS ID Target Activity type Activity