General Characteristics
| NatID | 1446 |
| Common Name | NatID_1446 |
| Molecular Formula | C15H14O6 |
| Chemical Class | Lactones > Gamma butyrolactones |
| Molecular Weight | 290.079 g/mol |
| Other names | 17928-61-9 |
Representations
| Smiles | C=C1C(=O)O[C@H]2C[C@]3(C)O[C@H]3[C@@H]3O[C@@H]3C3=C[C@@H](OC3=O)[C@H]12 |
| Inchi | InChI=1S/C15H14O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,7-12H,1,4H2,2H3/t7-,8+,9+,10-,11-,12+,15+/m1/s1 |
| Inchi Key | JRZGAAFGODYEEA-ATNXOXLHSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.26 |
| TPSA | 77.66 |
| HBD | 0 |
| HBA | 6 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 0 |
| Heavy Atoms | 21 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10081 | Mikania micrantha | No | Low | Cuenca, M. D. R., Bardon, A., Catalan, C. A. N., & Kokke, W. C. M. C. (1988). Sesquiterpene Lactones from Mikania micrantha. Journal of Natural Products, 51(3), 625–626. https://doi.org/10.1021/np50057a040 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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