General Characteristics
| NatID | 107 |
| Common Name | 7-Hydroxy-5-methoxy-6,8-methylflavanone (comptonin) |
| Molecular Formula | C17H16O4 |
| Chemical Class | Flavonoids > O-methylated flavonoids |
| Molecular Weight | 284.105 g/mol |
| Other names |
Representations
| Smiles | COc1c(C)c(O)cc2c1C(=O)C[C@@H](c1ccccc1)O2 |
| Inchi | InChI=1S/C17H16O4/c1-10-12(18)8-15-16(17(10)20-2)13(19)9-14(21-15)11-6-4-3-5-7-11/h3-8,14,18H,9H2,1-2H3/t14-/m0/s1 |
| Inchi Key | VWTJLHQGHXGHKG-AWEZNQCLSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.42 |
| TPSA | 55.76 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 2 |
| Heavy Atoms | 21 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9040 | Dalea elegans | No | Very High | Peralta, M. A., Santi, M. D., Agnese, A. M., Cabrera, J. L., & Ortega, M. G. (2014). Flavanoids from Dalea elegans: Chemical reassignment and determination of kinetics parameters related to their anti-tyrosinase activity. Phytochemistry Letters, 10, 260–267. https://doi.org/10.1016/j.phytol.2014.10.012 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||