General Characteristics
| NatID | 1162 |
| Common Name | NatID_1162 |
| Molecular Formula | C16H20O6 |
| Chemical Class | Coumarins and derivatives |
| Molecular Weight | 308.126 g/mol |
| Other names |
Representations
| Smiles | COc1cc2ccc(=O)oc2cc1OCC(O)C(C)(C)OC |
| Inchi | InChI=1S/C16H20O6/c1-16(2,20-4)14(17)9-21-13-8-11-10(7-12(13)19-3)5-6-15(18)22-11/h5-8,14,17H,9H2,1-4H3 |
| Inchi Key | FGRJIXKDQBFFIZ-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.97 |
| TPSA | 78.13 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 2 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9376 | 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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