General Characteristics
| NatID | 1470 |
| Common Name | NatID_1470 |
| Molecular Formula | C18H19N3O3S |
| Chemical Class | Phenol ethers |
| Molecular Weight | 357.115 g/mol |
| Other names | 122320-73-4 |
Representations
| Smiles | CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 |
| Inchi | InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) |
| Inchi Key | YASAKCUCGLMORW-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.49 |
| TPSA | 71.53 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 7 |
| Aromatic Rings | 2 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10109 | 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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