General Characteristics
| NatID | 339 |
| Common Name | Polymatin B |
| Molecular Formula | C23H28O8 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 432.178 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@@H]12 |
| Inchi | InChI=1S/C23H28O8/c1-7-13(3)21(25)31-20-18-14(4)22(26)30-17(18)11-12(2)9-8-10-16(23(27)28-6)19(20)29-15(5)24/h7,10-11,17-20H,4,8-9H2,1-3,5-6H3/t17-,18+,19+,20+/m1/s1 |
| Inchi Key | UHWAWGCDKJMSNN-FYQPLNBISA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.73 |
| TPSA | 105.20 |
| HBD | 0 |
| HBA | 8 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 31 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9977 | Smallanthus sonchifolius | No | High | Frank, F. M., Ulloa, J., Cazorla, S. I., Maravilla, G., Malchiodi, E. L., Grau, A., Martino, V., Catalán, C., & Muschietti, L. V. (2013). Trypanocidal Activity ofSmallanthus sonchifolius: Identification of Active Sesquiterpene Lactones by Bioassay-Guided Fractionation. Evidence-Based Complementary and Alternative Medicine, 2013, 1–8. https://doi.org/10.1155/2013/627898 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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