General Characteristics
| NatID | 481 |
| Common Name | (6R,7R)-Bisabolone |
| Molecular Formula | C15H24O |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 220.183 g/mol |
| Other names |
Representations
| Smiles | CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=CC1=O |
| Inchi | InChI=1S/C15H24O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14-/m0/s1 |
| Inchi Key | KNOUERLLBMJGLF-KBPBESRZSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.29 |
| TPSA | 17.07 |
| HBD | 0 |
| HBA | 1 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 16 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 1 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9911 | Gutierrezia mandonii | No | Unknown | Clemente, S. V., Mareggiani, G., Juárez, B. E., Mendiondo, M. E., van Baren, C. M., Lira, P. D. L., Broussalis, A. M., Bandoni, A. L., & Ferraro, G. E. (2008). Insecticidal Activity of the Essential Oil and Extracts ofGutierrezia mandoniiandG. repens(Asteraceae) Growing in Argentina. Journal of Essential Oil Research, 20(3), 276–278. https://doi.org/10.1080/10412905.2008.9700011 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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