Table 2.
Chemical-physics properties of N-feruloyltyramine and its derivative selected for docking analysis.
| Compound | IUPAC Name | CAS Number | Molecular Mass | Number of Heavy Atoms | Number of Rotable Bonds | Number of Hydrogen Bonds Donors Acceptors |
XlogP3 | |
|---|---|---|---|---|---|---|---|---|
| Donors | Acceptors | |||||||
| 1 | Trans-N-feruloyl-3-hydroxytyramine | 66648-44-0 | 329 | 24 | 6 | 4 | 5 | 1.8 |
| 2 | Trans-N-coumaroyltyramine | 36417-86-4 | 283 | 21 | 5 | 3 | 3 | 2.7 |
| 3 | Trans-N-feruloyltyramine | 66648-43-9 | 313 | 21 | 5 | 3 | 4 | 2.7 |
| 4 | Trans-N-feruloyl-3-ethoxytyramine | Unknown | 357 | 25 | 7a | 3a | 5a | 2.5a |
a
Predicted value for an unknown compound.