General Characteristics
| NatID | 78 |
| Common Name | 7-Carboxy-8-hydroxy-1(2), 12(13)-dien-bisabolene |
| Molecular Formula | C15H24O3 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 252.173 g/mol |
| Other names |
Representations
| Smiles | CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C(=O)O)CC1 |
| Inchi | InChI=1S/C15H24O3/c1-11(2)5-4-10-15(3,18)13-8-6-12(7-9-13)14(16)17/h5-6,13,18H,4,7-10H2,1-3H3,(H,16,17)/t13-,15+/m1/s1 |
| Inchi Key | FDUZTAGLNCBNSN-HIFRSBDPSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.29 |
| TPSA | 57.53 |
| HBD | 2 |
| HBA | 2 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 18 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9246 | Flourensia oolepis | No | Very High | Silva, M. P., Piazza, L. A., López, D., López Rivilli, M. J., Turco, M. D., Cantero, J. J., Tourn, M. G., & Scopel, A. L. (2012). Phytotoxic activity in Flourensia campestris and isolation of (−)-hamanasic acid A as its active principle compound. Phytochemistry, 77, 140–148. https://doi.org/10.1016/j.phytochem.2011.09.020 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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