General Characteristics
| NatID | 1369 |
| Common Name | NatID_1369 |
| Molecular Formula | C21H28O7 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 392.184 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@@H]3O[C@@H]3C[C@@H](OC(=O)C(C)CC)[C@@H]12 |
| Inchi | InChI=1S/C21H28O7/c1-6-10(2)20(23)27-18-9-16-15(26-16)8-14(25-13(5)22)11(3)7-17-19(18)12(4)21(24)28-17/h7,10,14-19H,4,6,8-9H2,1-3,5H3/b11-7-/t10?,14-,15-,16+,17-,18+,19-/m0/s1 |
| Inchi Key | YODUBXPCXHPOQU-FOZCUWAESA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.48 |
| TPSA | 91.43 |
| HBD | 0 |
| HBA | 7 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 28 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9773 | 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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