General Characteristics
| NatID | 163 |
| Common Name | 5,7,5'-Trihydroxy-3,6,2',4'-Tetramethoxyflavone |
| Molecular Formula | C19H18O9 |
| Chemical Class | Flavonoids > O-methylated flavonoids |
| Molecular Weight | 390.095 g/mol |
| Other names |
Representations
| Smiles | COc1cc(OC)c(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1O |
| Inchi | InChI=1S/C19H18O9/c1-24-11-7-12(25-2)9(20)5-8(11)17-19(27-4)16(23)14-13(28-17)6-10(21)18(26-3)15(14)22/h5-7,20-22H,1-4H3 |
| Inchi Key | OBCOSISSVOSFPJ-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.61 |
| TPSA | 127.82 |
| HBD | 3 |
| HBA | 9 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 3 |
| Heavy Atoms | 28 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 1 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10014 | Acanthostyles buniifolius | No | High | Muschietti, L., Gorzalczany, S., Ferraro, G., Acevedo, C., & Martino, V. (2001). Phenolic Compounds with Anti-Inflammatory Activity fromEupatorium buniifolium. Planta Medica, 67(08), 743–744. https://doi.org/10.1055/s-2001-18355 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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