General Characteristics
| NatID | 1476 |
| Common Name | NatID_1476 |
| Molecular Formula | C28H38O8 |
| Chemical Class | Prenol lipids > Monoterpenoids |
| Molecular Weight | 502.257 g/mol |
| Other names | 2417113-42-7 |
Representations
| Smiles | COC(=O)C(OC(=O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC)cc(C)c2O1)C(=O)OC |
| Inchi | InChI=1S/C28H38O8/c1-18(10-8-12-19(2)25(29)35-24(26(30)33-6)27(31)34-7)11-9-14-28(4)15-13-21-17-22(32-5)16-20(3)23(21)36-28/h11-12,16-17,24H,8-10,13-15H2,1-7H3/b18-11+,19-12+/t28-/m1/s1 |
| Inchi Key | WAYSRDGVOXXQPA-JVOSARJMSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.80 |
| TPSA | 97.36 |
| HBD | 0 |
| HBA | 8 |
| Rotatable Bonds | 11 |
| Aromatic Rings | 1 |
| Heavy Atoms | 36 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10115 | 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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