General Characteristics
| NatID | 563 |
| Common Name | NatID_563 |
| Molecular Formula | C20H30O2 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 302.225 g/mol |
| Other names |
Representations
| Smiles | CC(C)=CCC/C(=C\CC/C(C)=C/CCc1ccoc1)CO |
| Inchi | InChI=1S/C20H30O2/c1-17(2)7-4-10-19(15-21)11-5-8-18(3)9-6-12-20-13-14-22-16-20/h7,9,11,13-14,16,21H,4-6,8,10,12,15H2,1-3H3/b18-9+,19-11+ |
| Inchi Key | HDHSXCHFFHUYFI-ZYCAGONGSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.60 |
| TPSA | 33.37 |
| HBD | 1 |
| HBA | 2 |
| Rotatable Bonds | 10 |
| Aromatic Rings | 1 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9513 | 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 |
|---|---|---|---|---|
| Loading... | ||||