General Characteristics
| NatID | 1678 |
| Common Name | NatID_1678 |
| Molecular Formula | C15H24O2 |
| Chemical Class | Organooxygen compounds > Alcohols and polyols |
| Molecular Weight | 236.178 g/mol |
| Other names | 172806-87-0 |
Representations
| Smiles | CC1=CCC(C)(C)[C@@H]2C(=O)[C@H](C)CC[C@@]2(O)C1 |
| Inchi | InChI=1S/C15H24O2/c1-10-5-7-14(3,4)13-12(16)11(2)6-8-15(13,17)9-10/h5,11,13,17H,6-9H2,1-4H3/t11-,13+,15-/m1/s1 |
| Inchi Key | MLKJSIIRGIPDGR-OSAQELSMSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.10 |
| TPSA | 37.30 |
| HBD | 1 |
| 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 |
|---|---|---|---|---|
| 10397 | Lippia integrifolia | No | Low | 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 |
|---|