General Characteristics
| NatID | 1108 |
| Common Name | NatID_1108 |
| Molecular Formula | C20H26O3 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 314.188 g/mol |
| Other names |
Representations
| Smiles | CC(C)=CCC/C(C=O)=C\CC/C(C=O)=C\CCc1ccoc1 |
| Inchi | InChI=1S/C20H26O3/c1-17(2)6-3-7-18(14-21)8-4-9-19(15-22)10-5-11-20-12-13-23-16-20/h6,8,10,12-16H,3-5,7,9,11H2,1-2H3/b18-8+,19-10+ |
| Inchi Key | MNERVLYTMHYZKA-FUJNXNNZSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.99 |
| TPSA | 47.28 |
| HBD | 0 |
| HBA | 3 |
| Rotatable Bonds | 11 |
| Aromatic Rings | 1 |
| Heavy Atoms | 23 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9267 | Baccharis megapotamica var. weirii | No | Very High | Saad, J. R., Pestchanker, M. J., & Giordano, O. S. (1987). Furanediterpenes from Baccharis thymifolia. Phytochemistry, 26(11), 3033–3035. https://doi.org/10.1016/s0031-9422(00)84587-2 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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