General Characteristics
| NatID | 93 |
| Common Name | 5-Methoxy-6,7-methylene-dioxycoumarin |
| Molecular Formula | C11H8O5 |
| Chemical Class | Coumarins and derivatives |
| Molecular Weight | 220.037 g/mol |
| Other names | 22357-13-7 |
Representations
| Smiles | COc1c2c(cc3oc(=O)ccc13)OCO2 |
| Inchi | InChI=1S/C11H8O5/c1-13-10-6-2-3-9(12)16-7(6)4-8-11(10)15-5-14-8/h2-4H,5H2,1H3 |
| Inchi Key | JMFRFNCBVYLQJY-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.53 |
| TPSA | 57.90 |
| HBD | 0 |
| HBA | 5 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 2 |
| Heavy Atoms | 16 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9941 | 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 |
| 10203 | Pterocaulon virgatum | No | Low | Debenedetti, S. L., Palacios, P. S., Nadinic, E. L., Coussio, J. D., De Kimpe, N., Boeykens, M., Feneau-Dupont, J., & Declercq, J.-P. (1994). 5-(3-Methyl-2-butenyloxy)-6,7-methylenedioxy-coumarin, a 5,6,7-Trioxygenated Coumarin from Pterocaulon virgatum. Journal of Natural Products, 57(11), 1539–1542. https://doi.org/10.1021/np50113a010 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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