General Characteristics
| NatID | 1370 |
| Common Name | NatID_1370 |
| Molecular Formula | C20H26O6 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 362.173 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 |
| Inchi | InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6-,11-7+/t13-,14+,15+,16+,17-,20+/m0/s1 |
| Inchi Key | DZTWAOVNNLDWNH-OUWGJGOXSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.22 |
| TPSA | 85.36 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9778 | Aldama tucumanensis | No | High | Meragelman, K. M., Espinar, L. A., Sosa, V. E., Uriburu, M. L., & de la Fuente, J. R. (1996). Terpenoid constituents of Viguiera tucumanensis. Phytochemistry, 41(2), 499–502. https://doi.org/10.1016/0031-9422(95)00584-6 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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