General Characteristics
2D structure
NatID 985
Common Name NatID_985
Molecular Formula C12H20O2
Chemical Class Fatty Acyls > Fatty alcohol esters
Molecular Weight 196.146 g/mol
Other names

 

Representations
Smiles CC(=O)OC/C=C(\C)CCC=C(C)C
Inchi InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+
Inchi Key HIGQPQRQIQDZMP-DHZHZOJOSA-N
3D Structure

 

Calculated Properties
clogP 3.24
TPSA 26.30
HBD 0
HBA 2
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 14
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9082 Xenophyllum incisum No Very High de Marchese, M. J. A., Heluani, C. S. de, Catalán, C. A. N., Griffin, C. A., Vaughn, J. B., & Herz, W. (2007). Incisol, an alcohol with a novel sesquiterpene skeleton from Xenophyllum incisum. Biochemical Systematics and Ecology, 35(3), 169–175. https://doi.org/10.1016/j.bse.2006.10.006
9417 Helenium argentinum No Very High Zunino, M. P., Newton, M. N., Maestri, D. M., Zygadlo, J. A., & Espinar, L. A. (1998). Essential Oil ofHelenium argentinumAriza. Journal of Essential Oil Research, 10(6), 651–653. https://doi.org/10.1080/10412905.1998.9700999

 

Bioassay ID NPASS ID Target Activity type Activity