General Characteristics
| NatID | 581 |
| Common Name | NatID_581 |
| Molecular Formula | C16H20O7 |
| Chemical Class | Coumarins and derivatives |
| Molecular Weight | 324.121 g/mol |
| Other names |
Representations
| Smiles | COc1cc2ccc(=O)oc2c(OC)c1OCC(O)C(C)(C)O |
| Inchi | InChI=1S/C16H20O7/c1-16(2,19)11(17)8-22-14-10(20-3)7-9-5-6-12(18)23-13(9)15(14)21-4/h5-7,11,17,19H,8H2,1-4H3 |
| Inchi Key | UZRFRVJHGXPUNK-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.32 |
| TPSA | 98.36 |
| HBD | 2 |
| HBA | 7 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 2 |
| Heavy Atoms | 23 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9901 | 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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