General Characteristics
| NatID | 1557 |
| Common Name | NatID_1557 |
| Molecular Formula | C15H22O |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 218.167 g/mol |
| Other names | 19598-45-9 |
Representations
| Smiles | CC(C)=C1C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C |
| Inchi | InChI=1S/C15H22O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h8,11H,5-7,9H2,1-4H3/t11-,15+/m0/s1 |
| Inchi Key | DZOKWSREAZGFFC-XHDPSFHLSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.05 |
| TPSA | 17.07 |
| HBD | 0 |
| 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 |
|---|---|---|---|---|
| 10238 | Senecio volckmannii var. pinohachense | No | Low | Castro, S. J., García, M. E., Padrón, J. M., Navarro-Vázquez, A., Gil, R. R., & Nicotra, V. E. (2018). Phytochemical Study of Senecio volckmannii Assisted by CASE-3D with Residual Dipolar Couplings and Isotropic 1H/13C NMR Chemical Shifts. Journal of Natural Products, 81(11), 2329–2337. https://doi.org/10.1021/acs.jnatprod.8b00162 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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