General Characteristics
| NatID | 668 |
| Common Name | erodictiol-7-metiléter |
| Molecular Formula | C16H14O6 |
| Chemical Class | Flavonoids > O-methylated flavonoids |
| Molecular Weight | 302.079 g/mol |
| Other names |
Representations
| Smiles | COc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)CC2=O |
| Inchi | InChI=1S/C16H14O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-6,14,17-19H,7H2,1H3 |
| Inchi Key | DSAJORLEPQBKDA-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.52 |
| TPSA | 96.22 |
| HBD | 3 |
| HBA | 6 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 2 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9897 | Baccharis crispa | No | High | |
| 10010 | Ophryosporus charua | No | Unknown | Favier, L., Tonn, C., Guerreiro, E., Rotelli, A., & Pelzer, L. (1998). Anti-Inflammatory Activity of Acetophenones fromOphryosporus axilliflorus. Planta Medica, 64(07), 657–659. https://doi.org/10.1055/s-2006-957543 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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