General Characteristics
| NatID | 1477 |
| Common Name | NatID_1477 |
| Molecular Formula | C26H36O6 |
| Chemical Class | Prenol lipids > Monoterpenoids |
| Molecular Weight | 444.251 g/mol |
| Other names | 2417113-43-8 |
Representations
| Smiles | COC(=O)COC(=O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC)cc(C)c2O1 |
| Inchi | InChI=1S/C26H36O6/c1-18(9-7-11-19(2)25(28)31-17-23(27)30-6)10-8-13-26(4)14-12-21-16-22(29-5)15-20(3)24(21)32-26/h10-11,15-16H,7-9,12-14,17H2,1-6H3/b18-10+,19-11+/t26-/m1/s1 |
| Inchi Key | HREXSNHAPALUBF-NGIJPRTASA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.26 |
| TPSA | 71.06 |
| HBD | 0 |
| HBA | 6 |
| Rotatable Bonds | 10 |
| Aromatic Rings | 1 |
| Heavy Atoms | 32 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10116 | 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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