General Characteristics
| NatID | 1483 |
| Common Name | NatID_1483 |
| Molecular Formula | C14H14ClN3O2S |
| Chemical Class | Thioethers > Aryl thioethers |
| Molecular Weight | 323.050 g/mol |
| Other names | 50892-23-4 |
Representations
| Smiles | Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C |
| Inchi | InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18) |
| Inchi Key | SZRPDCCEHVWOJX-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.67 |
| TPSA | 75.11 |
| HBD | 2 |
| HBA | 5 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 2 |
| Heavy Atoms | 21 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10122 | Hubera cerasoides | No | Low | Bermejo, A., Collado, A., Barrachina, I., Marqués, P., El Aouad, N., Franck, X., Garibotto, F., Dacquet, C., Caignard, D. H., Suvire, F. D., Enriz, R. D., Piqueras, L., Figadère, B., Sanz, M.-J., Cabedo, N., & Cortes, D. (2019). Polycerasoidol, a Natural Prenylated Benzopyran with a Dual PPARα/PPARγ Agonist Activity and Anti-inflammatory Effect. Journal of Natural Products, 82(7), 1802–1812. https://doi.org/10.1021/acs.jnatprod.9b00003 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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