General Characteristics
| NatID | 236 |
| Common Name | 13-Hydroxy-4β,15H-a-selinen-2-one |
| Molecular Formula | C15H24O2 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 236.178 g/mol |
| Other names |
Representations
| Smiles | C=C(CO)[C@@H]1CC[C@@]2(C)CC(=O)C[C@@H](C)[C@@H]2C1 |
| Inchi | InChI=1S/C15H24O2/c1-10-6-13(17)8-15(3)5-4-12(7-14(10)15)11(2)9-16/h10,12,14,16H,2,4-9H2,1,3H3/t10-,12-,14+,15+/m1/s1 |
| Inchi Key | KWQWQCHDXMJMAX-DWZYQQQCSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.96 |
| TPSA | 37.30 |
| HBD | 1 |
| HBA | 2 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 17 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9336 | Baccharis scandens | No | Unknown | Borkosky, S., Valdés, D. A., Bardón, A., Díaz, J. G., & Herz, W. (1996). Sesquiterpene lactones and other constituents of eirmocephala megaphylla and Cyrtocymura cincta. Phytochemistry, 42(6), 1637–1639. https://doi.org/10.1016/0031-9422(96)82943-8 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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