General Characteristics
| NatID | 550 |
| Common Name | 5,7,4'-trihydroxy-6-(α,α-dimethylallyl)dihydroflavonol |
| Molecular Formula | C20H20O6 |
| Chemical Class | Flavonoids > Flavans |
| Molecular Weight | 356.126 g/mol |
| Other names |
Representations
| Smiles | C=CC(C)(C)c1c(O)cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1)O2 |
| Inchi | InChI=1S/C20H20O6/c1-4-20(2,3)15-12(22)9-13-14(16(15)23)17(24)18(25)19(26-13)10-5-7-11(21)8-6-10/h4-9,18-19,21-23,25H,1H2,2-3H3/t18-,19+/m0/s1 |
| Inchi Key | FPZGFFPKJZGGAH-RBUKOAKNSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.94 |
| TPSA | 107.22 |
| HBD | 4 |
| HBA | 6 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 2 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9391 | Pterocaulon alopecuroides | No | Very High | Alarcón, R., Flores, R., Ocampos, S., Lucatti, A., Galleguillo, L., Tonn, C., & Sosa, V. (2008). Flavonoids fromPterocaulon alopecuroideswith Antibacterial Activity. Planta Medica, 74(12), 1463–1467. https://doi.org/10.1055/s-2008-1081331 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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