General Characteristics
| NatID | 562 |
| Common Name | NatID_562 |
| Molecular Formula | C21H30O3 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 330.219 g/mol |
| Other names |
Representations
| Smiles | COC(=O)/C(=C/CC/C(C)=C/CCc1ccoc1)CCC=C(C)C |
| Inchi | InChI=1S/C21H30O3/c1-17(2)8-5-12-20(21(22)23-4)13-7-10-18(3)9-6-11-19-14-15-24-16-19/h8-9,13-16H,5-7,10-12H2,1-4H3/b18-9+,20-13+ |
| Inchi Key | VXAPUYRRCZPZDB-SEJKWVFYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.78 |
| TPSA | 39.44 |
| HBD | 0 |
| HBA | 3 |
| Rotatable Bonds | 10 |
| Aromatic Rings | 1 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9512 | 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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