General Characteristics
| NatID | 1329 |
| Common Name | NatID_1329 |
| Molecular Formula | C24H30O9 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 462.189 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\CCC[C@@]1(C)O[C@H]21 |
| Inchi | InChI=1S/C24H30O9/c1-7-12(2)21(26)31-18-16-13(3)22(27)32-19(16)20-24(5,33-20)11-9-8-10-15(23(28)29-6)17(18)30-14(4)25/h7,10,16-20H,3,8-9,11H2,1-2,4-6H3/b12-7+,15-10+/t16-,17+,18+,19+,20-,24-/m1/s1 |
| Inchi Key | YWBLRLDOZUKITE-SXBQCKEJSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.33 |
| TPSA | 117.73 |
| HBD | 0 |
| HBA | 9 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 33 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9656 | 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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