General Characteristics
| NatID | 998 |
| Common Name | NatID_998 |
| Molecular Formula | C12H18O2 |
| Chemical Class | Prenol lipids > Monoterpenoids |
| Molecular Weight | 194.131 g/mol |
| Other names |
Representations
| Smiles | C=C1[C@@H](OC(C)=O)C[C@H]2C[C@@H]1C2(C)C |
| Inchi | InChI=1S/C12H18O2/c1-7-10-5-9(12(10,3)4)6-11(7)14-8(2)13/h9-11H,1,5-6H2,2-4H3/t9-,10+,11+/m1/s1 |
| Inchi Key | UDBAGFUFASPUFS-VWYCJHECSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.54 |
| TPSA | 26.30 |
| HBD | 0 |
| HBA | 2 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 14 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9096 | 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 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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