General Characteristics
| NatID | 1473 |
| Common Name | NatID_1473 |
| Molecular Formula | C25H36O4 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 400.261 g/mol |
| Other names | 2417113-39-2 |
Representations
| Smiles | CCCOC(=O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1 |
| Inchi | InChI=1S/C25H36O4/c1-6-15-28-24(27)19(3)11-7-9-18(2)10-8-13-25(5)14-12-21-17-22(26)16-20(4)23(21)29-25/h10-11,16-17,26H,6-9,12-15H2,1-5H3/b18-10+,19-11+/t25-/m1/s1 |
| Inchi Key | XFQKYNGRQFOASX-CVZCJSSSSA-N |
| 3D Structure |
Calculated Properties
| clogP | 6.19 |
| TPSA | 55.76 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 9 |
| Aromatic Rings | 1 |
| Heavy Atoms | 29 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10112 | 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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