General Characteristics
| NatID | 1478 |
| Common Name | NatID_1478 |
| Molecular Formula | C31H39NO5 |
| Chemical Class | Prenol lipids > Monoterpenoids |
| Molecular Weight | 505.283 g/mol |
| Other names | 2417113-44-9 |
Representations
| Smiles | C/C(=C\CC[C@]1(C)CCc2cc(OCC(N)=O)cc(C)c2O1)CC/C=C(\C)C(=O)OCc1ccccc1 |
| Inchi | InChI=1S/C31H39NO5/c1-22(10-8-12-23(2)30(34)36-20-25-13-6-5-7-14-25)11-9-16-31(4)17-15-26-19-27(35-21-28(32)33)18-24(3)29(26)37-31/h5-7,11-14,18-19H,8-10,15-17,20-21H2,1-4H3,(H2,32,33)/b22-11+,23-12+/t31-/m1/s1 |
| Inchi Key | YALYRHQPZINIBE-DTHPRMKYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 6.14 |
| TPSA | 87.85 |
| HBD | 1 |
| HBA | 5 |
| Rotatable Bonds | 12 |
| Aromatic Rings | 2 |
| Heavy Atoms | 37 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10117 | 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 |
|---|---|---|---|---|
| Loading... | ||||