General Characteristics
| NatID | 1330 |
| Common Name | NatID_1330 |
| Molecular Formula | C23H28O10 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 464.168 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@@]1(C)O[C@H]21 |
| Inchi | InChI=1S/C23H28O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h8,11,14-18H,1,7,9H2,2-6H3/b13-8+/t11-,14-,15+,16+,17+,18-,22-,23-/m1/s1 |
| Inchi Key | VCBNPTWPJQLHQN-FQAPAZNFSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.16 |
| TPSA | 130.26 |
| HBD | 0 |
| HBA | 10 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 33 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 10 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9658 | 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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