General Characteristics
| NatID | 1328 |
| Common Name | NatID_1328 |
| Molecular Formula | C20H24O6 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 360.157 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 |
| Inchi | InChI=1S/C20H24O6/c1-5-12(3)19(23)26-18-16-13(4)20(24)25-15(16)9-11(2)7-6-8-14(10-21)17(18)22/h5,8-10,15-18,22H,4,6-7H2,1-3H3/b11-9+,12-5-,14-8-/t15-,16+,17+,18+/m1/s1 |
| Inchi Key | NNSJJWBUAVGBQP-YWKJILHPSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.19 |
| TPSA | 89.90 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9655 | 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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