General Characteristics
| NatID | 28 |
| Common Name | Niveusin A |
| Molecular Formula | C20H26O8 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 394.163 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)C(C)=CC)[C@@H]12)O3 |
| Inchi | InChI=1S/C20H26O8/c1-5-10(2)17(23)27-14-7-19(4)15(22)8-20(25,28-19)12(9-21)6-13-16(14)11(3)18(24)26-13/h5-6,13-16,21-22,25H,3,7-9H2,1-2,4H3/t13-,14-,15+,16+,19-,20-/m1/s1 |
| Inchi Key | LJFIVFJQZWRSAJ-KYMCYIMRSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.51 |
| TPSA | 122.52 |
| HBD | 3 |
| HBA | 8 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 28 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9779 | 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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