General Characteristics
| NatID | 1007 |
| Common Name | NatID_1007 |
| Molecular Formula | C20H28O4 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 332.199 g/mol |
| Other names |
Representations
| Smiles | C[C@@H]1CC[C@]2(C)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1 |
| Inchi | InChI=1S/C20H28O4/c1-13-7-9-20(3)15(18(22)23)5-4-6-16(20)19(13,2)10-8-14-11-17(21)24-12-14/h5,11,13,16H,4,6-10,12H2,1-3H3,(H,22,23)/t13-,16-,19+,20-/m1/s1 |
| Inchi Key | FEOFLRVZBOQGQA-LONLNUGOSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.11 |
| TPSA | 63.60 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9107 | Baccharis sagittalis | No | Very High | Cifuente, D. A., Borkowski, E. J., Sosa, M. E., Gianello, J. C., Giordano, O. S., & Tonn, C. E. (2002). Clerodane diterpenes from Baccharis sagittalis : insect antifeedant activity. Phytochemistry, 61(8), 899–905. https://doi.org/10.1016/s0031-9422(02)00437-5 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||