General Characteristics
| NatID | 1479 |
| Common Name | NatID_1479 |
| Molecular Formula | C36H42O4 |
| Chemical Class | Prenol lipids > Monoterpenoids |
| Molecular Weight | 538.308 g/mol |
| Other names | 2417113-45-0 |
Representations
| Smiles | C/C(=C\CC[C@]1(C)CCc2cc(OCc3ccccc3)cc(C)c2O1)CC/C=C(\C)C(=O)OCc1ccccc1 |
| Inchi | InChI=1S/C36H42O4/c1-27(13-11-15-28(2)35(37)39-26-31-18-9-6-10-19-31)14-12-21-36(4)22-20-32-24-33(23-29(3)34(32)40-36)38-25-30-16-7-5-8-17-30/h5-10,14-19,23-24H,11-13,20-22,25-26H2,1-4H3/b27-14+,28-15+/t36-/m1/s1 |
| Inchi Key | KTBKWHDWWBXCGH-FJXMXVBQSA-N |
| 3D Structure |
Calculated Properties
| clogP | 8.85 |
| TPSA | 44.76 |
| HBD | 0 |
| HBA | 4 |
| Rotatable Bonds | 12 |
| Aromatic Rings | 3 |
| Heavy Atoms | 40 |
| Aromatic Carbocycles | 3 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10118 | 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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