General Characteristics
| NatID | 89 |
| Common Name | Prenyletin |
| Molecular Formula | C14H14O4 |
| Chemical Class | Coumarins and derivatives > Hydroxycoumarins |
| Molecular Weight | 246.089 g/mol |
| Other names |
Representations
| Smiles | CC(C)=CCOc1cc2oc(=O)ccc2cc1O |
| Inchi | InChI=1S/C14H14O4/c1-9(2)5-6-17-13-8-12-10(7-11(13)15)3-4-14(16)18-12/h3-5,7-8,15H,6H2,1-2H3 |
| Inchi Key | AWEFUQDNSBBNCR-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.84 |
| TPSA | 59.67 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 2 |
| Heavy Atoms | 18 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9949 | Pterocaulon polystachyum | No | High | Vera, N., Bardón, A., Catalán, C. A. N., Gedris, T. E., & Herz, W. (2001). New Coumarins from Pterocaulon polystachyum. Planta Medica, 67(7), 674–677. https://doi.org/10.1055/s-2001-17365 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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