General Characteristics
| NatID | 1093 |
| Common Name | NatID_1093 |
| Molecular Formula | C15H20O2 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 232.146 g/mol |
| Other names | 172806-86-9 |
Representations
| Smiles | C[C@@H]1CC(=O)C2=C1C(=O)C(C)(C)C[C@H]1C[C@@]21C |
| Inchi | InChI=1S/C15H20O2/c1-8-5-10(16)12-11(8)13(17)14(2,3)6-9-7-15(9,12)4/h8-9H,5-7H2,1-4H3/t8-,9+,15-/m1/s1 |
| Inchi Key | PUPACQJMSZEBOJ-CEFVDNRUSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.92 |
| TPSA | 34.14 |
| HBD | 0 |
| HBA | 2 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 0 |
| Heavy Atoms | 17 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9241 | Lippia integrifolia | No | Unknown | del C. Coronel, A., Cerda-García-Rojas, C. M., Joseph-Nathan, P., & Catalán, C. A. N. (2006). Chemical composition, seasonal variation and a new sesquiterpene alcohol from the essential oil ofLippia integrifolia. Flavour and Fragrance Journal, 21(5), 839–847. https://doi.org/10.1002/ffj.1736 Catalán, C. A. N., de Lampasona, M. E. P., Cerda-García-Rojas, C. M., & Joseph-Nathan, P. (1995). Trace Constituents of Lippia integrifolia. Journal of Natural Products, 58(11), 1713–1717. https://doi.org/10.1021/np50125a010 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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