General Characteristics
| NatID | 1698 |
| Common Name | NatID_1698 |
| Molecular Formula | C10H18O3 |
| Chemical Class | Oxepanes |
| Molecular Weight | 186.126 g/mol |
| Other names | 137172-12-4 |
Representations
| Smiles | CC(C)C1CC(O)C2(C)OC2C1O |
| Inchi | InChI=1S/C10H18O3/c1-5(2)6-4-7(11)10(3)9(13-10)8(6)12/h5-9,11-12H,4H2,1-3H3 |
| Inchi Key | NZDKNMLGJWVXAH-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.54 |
| TPSA | 52.99 |
| HBD | 2 |
| HBA | 3 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 13 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10418 | Mikania saltensis | No | Low | Cuenca, M. D. R., Catalan, C. A. N., Díaz, J. G., & Herz, W. (1991). Monoterpenes and Lignans from Mikania saltensis. Journal of Natural Products, 54(4), 1162–1164. https://doi.org/10.1021/np50076a047 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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