General Characteristics
| NatID | 990 |
| Common Name | NatID_990 |
| 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-FLIBITNWSA-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 |
|---|---|---|---|---|
| 9088 | 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 |
| 9422 | 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 |
|---|---|---|---|---|
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