General Characteristics
| NatID | 340 |
| Common Name | Sonchifolin |
| Molecular Formula | C21H28O6 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 376.189 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@H]2C[C@H](C)CCC=C(C(=O)OC)C[C@H](OC(=O)C(C)=CC)[C@H]12 |
| Inchi | InChI=1S/C21H28O6/c1-6-13(3)19(22)26-17-11-15(21(24)25-5)9-7-8-12(2)10-16-18(17)14(4)20(23)27-16/h6,9,12,16-18H,4,7-8,10-11H2,1-3,5H3/t12-,16+,17+,18-/m1/s1 |
| Inchi Key | UMTDXZHMJDQWED-PBZHRCKQSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.27 |
| TPSA | 78.90 |
| HBD | 0 |
| HBA | 6 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 27 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9657 | Smallanthus sonchifolius | No | Very High | De Ford, C., Ulloa, J. L., Catalán, C. A. N., Grau, A., Martino, V. S., Muschietti, L. V., & Merfort, I. (2015). The sesquiterpene lactone polymatin B from Smallanthus sonchifolius induces different cell death mechanisms in three cancer cell lines. Phytochemistry, 117, 332–339. https://doi.org/10.1016/j.phytochem.2015.06.020 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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