General Characteristics
| NatID | 691 |
| Common Name | NatID_691 |
| Molecular Formula | C15H18O6 |
| Chemical Class | Coumarins and derivatives |
| Molecular Weight | 294.110 g/mol |
| Other names |
Representations
| Smiles | COc1cc2ccc(=O)oc2cc1OCC(O)C(C)(C)O |
| Inchi | InChI=1S/C15H18O6/c1-15(2,18)13(16)8-20-12-7-10-9(6-11(12)19-3)4-5-14(17)21-10/h4-7,13,16,18H,8H2,1-3H3 |
| Inchi Key | WXTWDABXJFQNRI-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.31 |
| TPSA | 89.13 |
| HBD | 2 |
| HBA | 6 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 2 |
| Heavy Atoms | 21 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9902 | 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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