General Characteristics
| NatID | 549 |
| Common Name | 5,7,4'-trihydroxy-3'-O-methyl-6-(α,α-dimethylallyl)dihydroflavonol |
| Molecular Formula | C21H22O7 |
| Chemical Class | Flavonoids > O-methylated flavonoids |
| Molecular Weight | 386.137 g/mol |
| Other names |
Representations
| Smiles | C=CC(C)(C)c1c(O)cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)c(OC)c1)O2 |
| Inchi | InChI=1S/C21H22O7/c1-5-21(2,3)16-12(23)9-14-15(17(16)24)18(25)19(26)20(28-14)10-6-7-11(22)13(8-10)27-4/h5-9,19-20,22-24,26H,1H2,2-4H3/t19-,20+/m0/s1 |
| Inchi Key | JXVZCTAKIXEJCN-VQTJNVASSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.95 |
| TPSA | 116.45 |
| HBD | 4 |
| HBA | 7 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 2 |
| Heavy Atoms | 28 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9390 | 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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