General Characteristics
| NatID | 1331 |
| Common Name | NatID_1331 |
| Molecular Formula | C23H28O9 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 448.173 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\CC[C@@]1(C)O[C@H]21 |
| Inchi | InChI=1S/C23H28O9/c1-7-11(2)20(25)30-17-15-12(3)21(26)31-18(15)19-23(5,32-19)10-8-9-14(22(27)28-6)16(17)29-13(4)24/h7,9,15-19H,3,8,10H2,1-2,4-6H3/b11-7-,14-9+/t15-,16+,17+,18+,19-,23-/m1/s1 |
| Inchi Key | FRJDOHXLSCQTIL-CXJCHJHQSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.94 |
| TPSA | 117.73 |
| HBD | 0 |
| HBA | 9 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 32 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9659 | 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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