General Characteristics
| NatID | 32 |
| Common Name | Roseostachenone |
| Molecular Formula | C20H32O2 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 304.240 g/mol |
| Other names |
Representations
| Smiles | C=C[C@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@H]12 |
| Inchi | InChI=1S/C20H32O2/c1-7-18(4,22)10-11-20(6)14(2)8-9-19(5)15(3)12-16(21)13-17(19)20/h7,12,14,17,22H,1,8-11,13H2,2-6H3/t14-,17+,18+,19+,20+/m1/s1 |
| Inchi Key | KARUSPOBGJZEMI-SSRYDLFMSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.68 |
| TPSA | 37.30 |
| HBD | 1 |
| HBA | 2 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9783 | Aldama tucumanensis | No | High | Meragelman, K. M., Espinar, L. A., Sosa, V. E., Uriburu, M. L., & de la Fuente, J. R. (1996). Terpenoid constituents of Viguiera tucumanensis. Phytochemistry, 41(2), 499–502. https://doi.org/10.1016/0031-9422(95)00584-6 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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