General Characteristics
| NatID | 607 |
| Common Name | fraxetin |
| Molecular Formula | C10H8O5 |
| Chemical Class | Coumarins and derivatives > Hydroxycoumarins |
| Molecular Weight | 208.037 g/mol |
| Other names |
Representations
| Smiles | COc1cc2ccc(=O)oc2c(O)c1O |
| Inchi | InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 |
| Inchi Key | HAVWRBANWNTOJX-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.21 |
| TPSA | 79.90 |
| HBD | 2 |
| HBA | 5 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 2 |
| Heavy Atoms | 15 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9397 | 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 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|