General Characteristics
| NatID | 686 |
| Common Name | (2E,6E)-9-(furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid |
| Molecular Formula | C20H28O3 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 316.204 g/mol |
| Other names |
Representations
| Smiles | CC(C)=CCC/C(=C\CC/C(C)=C/CCc1ccoc1)C(=O)O |
| Inchi | InChI=1S/C20H28O3/c1-16(2)7-4-11-19(20(21)22)12-6-9-17(3)8-5-10-18-13-14-23-15-18/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,21,22)/b17-8+,19-12+ |
| Inchi Key | UKHQJOTZHQQZBX-CWNVEXOKSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.70 |
| TPSA | 50.44 |
| HBD | 1 |
| HBA | 2 |
| Rotatable Bonds | 10 |
| Aromatic Rings | 1 |
| Heavy Atoms | 23 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9507 | Laennecia sophiifolia | No | Very High | Simirgiotis, M. J., Favier, L. S., Rossomando, P. C., Giordano, O. S., Tonn, C. E., Padrón, J. I., & Vázquez, J. T. (2000). Diterpenes from Laennecia sophiifolia. Phytochemistry, 55(7), 721–726. https://doi.org/10.1016/s0031-9422(00)00290-9 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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