General Characteristics
| NatID | 1447 |
| Common Name | NatID_1447 |
| Molecular Formula | C15H16O5 |
| Chemical Class | Lactones > Gamma butyrolactones |
| Molecular Weight | 276.100 g/mol |
| Other names | 23753-57-3 |
Representations
| Smiles | C=C1C(=O)O[C@H]2C[C@]3(C)O[C@H]3CCC3=C[C@@H](OC3=O)[C@H]12 |
| Inchi | InChI=1S/C15H16O5/c1-7-12-9-5-8(14(17)18-9)3-4-11-15(2,20-11)6-10(12)19-13(7)16/h5,9-12H,1,3-4,6H2,2H3/t9-,10+,11+,12+,15+/m1/s1 |
| Inchi Key | XASRCIGCTSZFAS-SQRMYFJTSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.28 |
| TPSA | 65.13 |
| HBD | 0 |
| HBA | 5 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 0 |
| Heavy Atoms | 20 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10082 | 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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