General Characteristics
| NatID | 20 |
| Common Name | Annuolide_A |
| Molecular Formula | C15H18O3 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 246.126 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1CC=C(CO)[C@@H]12 |
| Inchi | InChI=1S/C15H18O3/c1-8-3-5-12-9(2)15(17)18-14(12)13-10(7-16)4-6-11(8)13/h4,11-14,16H,1-3,5-7H2/t11-,12+,13+,14+/m1/s1 |
| Inchi Key | XIKLPPAERLRBPO-RFGFWPKPSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.99 |
| TPSA | 46.53 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 18 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9774 | 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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