General Characteristics
| NatID | 1475 |
| Common Name | NatID_1475 |
| Molecular Formula | C32H38O7 |
| Chemical Class | Prenol lipids > Monoterpenoids |
| Molecular Weight | 534.262 g/mol |
| Other names | 2417113-41-6 |
Representations
| Smiles | COC(=O)COC(=O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC(=O)c3ccccc3)cc(C)c2O1 |
| Inchi | InChI=1S/C32H38O7/c1-22(11-9-13-23(2)30(34)37-21-28(33)36-5)12-10-17-32(4)18-16-26-20-27(19-24(3)29(26)39-32)38-31(35)25-14-7-6-8-15-25/h6-8,12-15,19-20H,9-11,16-18,21H2,1-5H3/b22-12+,23-13+/t32-/m1/s1 |
| Inchi Key | JVMRDNWPDHJYDN-VEHMOKQTSA-N |
| 3D Structure |
Calculated Properties
| clogP | 6.47 |
| TPSA | 88.13 |
| HBD | 0 |
| HBA | 7 |
| Rotatable Bonds | 11 |
| Aromatic Rings | 2 |
| Heavy Atoms | 39 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10114 | 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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