General Characteristics
| NatID | 1448 |
| Common Name | NatID_1448 |
| Molecular Formula | C15H16O6 |
| Chemical Class | Lactones > Gamma butyrolactones |
| Molecular Weight | 292.095 g/mol |
| Other names | 23758-04-5 |
Representations
| Smiles | CC1C(=O)OC2CC3(C)OC3C3OC3C3=CC(OC3=O)C21 |
| Inchi | InChI=1S/C15H16O6/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/h3,5,7-12H,4H2,1-2H3 |
| Inchi Key | UOQXZMNXWXQCJU-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.34 |
| 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 |
|---|---|---|---|---|
| 10083 | 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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