General Characteristics
| NatID | 1472 |
| Common Name | NatID_1472 |
| Molecular Formula | C22H30O4 |
| Chemical Class | Prenol lipids > Monoterpenoids |
| Molecular Weight | 358.214 g/mol |
| Other names | 169360-94-5 |
Representations
| Smiles | C/C(=C/CC/C(C)=C/CCC1(C)CCc2cc(O)cc(C)c2O1)C(=O)O |
| Inchi | InChI=1S/C22H30O4/c1-15(7-5-9-16(2)21(24)25)8-6-11-22(4)12-10-18-14-19(23)13-17(3)20(18)26-22/h8-9,13-14,23H,5-7,10-12H2,1-4H3,(H,24,25)/b15-8+,16-9- |
| Inchi Key | YBTAYKPEYLOHDQ-MICXRRPDSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.32 |
| TPSA | 66.76 |
| HBD | 2 |
| HBA | 3 |
| Rotatable Bonds | 7 |
| Aromatic Rings | 1 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10111 | 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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