General Characteristics
| NatID | 100 |
| Common Name | 5-Hydroxy-6,7-methylene-dioxy-8-(3,3-dymethylallyl)-coumarin |
| Molecular Formula | C15H14O5 |
| Chemical Class | Coumarins and derivatives |
| Molecular Weight | 274.084 g/mol |
| Other names |
Representations
| Smiles | CC(C)=CCc1c2c(c(O)c3ccc(=O)oc13)OCO2 |
| Inchi | InChI=1S/C15H14O5/c1-8(2)3-4-10-13-9(5-6-11(16)20-13)12(17)15-14(10)18-7-19-15/h3,5-6,17H,4,7H2,1-2H3 |
| Inchi Key | NUJIXGZJFZZNEJ-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.74 |
| TPSA | 68.90 |
| HBD | 1 |
| HBA | 5 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 2 |
| Heavy Atoms | 20 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9940 | 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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