General Characteristics
| NatID | 1161 |
| Common Name | NatID_1161 |
| Molecular Formula | C15H16O5 |
| Chemical Class | Coumarins and derivatives |
| Molecular Weight | 276.100 g/mol |
| Other names |
Representations
| Smiles | C=C(C)C(O)COc1cc2oc(=O)ccc2cc1OC |
| Inchi | InChI=1S/C15H16O5/c1-9(2)11(16)8-19-14-7-12-10(6-13(14)18-3)4-5-15(17)20-12/h4-7,11,16H,1,8H2,2-3H3 |
| Inchi Key | KFAKUXNOLDEZAV-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.12 |
| TPSA | 68.90 |
| HBD | 1 |
| HBA | 5 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 2 |
| Heavy Atoms | 20 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9375 | Pterocaulon virgatum | No | Very High | Debenedetti, S. L., Nadinic, E. L., Coussio, J. D., De Kimpe, N., & Boeykens, M. (1998). Two 6,7-dioxygenated coumarins from Pterocaulon virgatum. Phytochemistry, 48(4), 707–710. https://doi.org/10.1016/s0031-9422(98)00020-x |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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