General Characteristics
| NatID | 580 |
| Common Name | NatID_580 |
| Molecular Formula | C11H8O5 |
| Chemical Class | Coumarins and derivatives |
| Molecular Weight | 220.037 g/mol |
| Other names | sabandine |
Representations
| Smiles | COc1cc2c(c3oc(=O)ccc13)OCO2 |
| Inchi | InChI=1S/C11H8O5/c1-13-7-4-8-11(15-5-14-8)10-6(7)2-3-9(12)16-10/h2-4H,5H2,1H3 |
| Inchi Key | QRKSJJWXUFPDKG-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 |
|---|---|---|---|---|
| 9398 | Baccharis darwinii | No | Unknown | Rodríguez, A. M., Enriz, R. D., Santagata, L. N., Jáuregui, E. A., Pestchanker, M. J., & Giordano, O. S. (1997). Structure−Cytoprotective Activity Relationship of Simple Molecules Containing an α,β-Unsaturated Carbonyl System. Journal of Medicinal Chemistry, 40(12), 1827–1834. https://doi.org/10.1021/jm960280m |
| 9899 | Pterocaulon virgatum | No | Unknown | Garro Hugo, A., Manzur Jimena, M., Ciuffo Gladys, M., Tonn Carlos, E., & Pungitore Carlos, R. (2014). Inhibition of reverse transcriptase and Taq DNA polymerase by compounds possessing the coumarin framework. Bioorganic & Medicinal Chemistry Letters, 24(3), 760–764. https://doi.org/10.1016/j.bmcl.2013.12.104 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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