General Characteristics
| NatID | 95 |
| Common Name | Nieshoutin |
| Molecular Formula | C15H16O4 |
| Chemical Class | Coumarins and derivatives > Furanocoumarins |
| Molecular Weight | 260.105 g/mol |
| Other names |
Representations
| Smiles | COc1cc2ccc(=O)oc2c2c1OC(C)C2(C)C |
| Inchi | InChI=1S/C15H16O4/c1-8-15(2,3)12-13-9(5-6-11(16)19-13)7-10(17-4)14(12)18-8/h5-8H,1-4H3 |
| Inchi Key | URXLWURDLTXTCV-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.86 |
| TPSA | 48.67 |
| HBD | 0 |
| HBA | 4 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 2 |
| Heavy Atoms | 19 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9947 | 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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