General Characteristics
| NatID | 1096 |
| Common Name | NatID_1096 |
| Molecular Formula | C15H26O |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 222.198 g/mol |
| Other names | 172926-07-7 |
Representations
| Smiles | CC1=CCC[C@](C)(O)[C@@H]2CC(C)(C)C[C@@H]2C1 |
| Inchi | InChI=1S/C15H26O/c1-11-6-5-7-15(4,16)13-10-14(2,3)9-12(13)8-11/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15-/m0/s1 |
| Inchi Key | FNFDOMBAWBPKHS-GUTXKFCHSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.92 |
| TPSA | 20.23 |
| HBD | 1 |
| HBA | 1 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 0 |
| Heavy Atoms | 16 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 1 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9244 | 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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