General Characteristics
| NatID | 70 |
| Common Name | (2R,3R)-Dihydroquercetin-7,3′,4′-trimethyl ether |
| Molecular Formula | C18H18O7 |
| Chemical Class | Flavonoids > O-methylated flavonoids |
| Molecular Weight | 346.105 g/mol |
| Other names |
Representations
| Smiles | COc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](O)C2=O |
| Inchi | InChI=1S/C18H18O7/c1-22-10-7-11(19)15-14(8-10)25-18(17(21)16(15)20)9-4-5-12(23-2)13(6-9)24-3/h4-8,17-19,21H,1-3H3/t17-,18+/m0/s1 |
| Inchi Key | HIGBPIRRWMYOGC-ZWKOTPCHSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.10 |
| TPSA | 94.45 |
| HBD | 2 |
| HBA | 7 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 2 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9583 | Baccharis aliena | No | Very High | Pacciaroni, A. del V., de los Angeles Gette, M., Derita, M., Ariza-Espinar, L., Gil, R. R., Zacchino, S. A., & Silva, G. L. (2008). Antifungal activity ofHeterothalamus alienus metabolites. Phytotherapy Research, 22(4), 524–528. https://doi.org/10.1002/ptr.2380 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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