Table 1.
Molecular properties of the Tylophora indica isolated constituents.
| Serial | Compound | Molecular Attributes and QSPR Properties * | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Molar Mass | Molar Volume | Log P | HBA | HBD | NRB | Hydration Energy | Polarizability | Refractivity | Surface Area | ||
| 1. | Tylophorine | 393.48 | 1083.60 | −2.59 | 5 | 0 | 4 | −4.73 | 43.50 | 120.39 | 620.10 |
| 2. | Tylophorinicine | 409.48 | 1099.16 | −3.21 | 6 | 1 | 4 | −6.72 | 44.14 | 121.60 | 614.94 |
| 3. | Tylophorinine | 379.46 | 969.52 | −2.22 | 5 | 1 | 3 | −6.35 | 41.66 | 115.23 | 569.52 |
| 4. | Tylophorinine-N-Oxide | 395.46 | 1047.52 | −1.03 | 5 | 1 | 3 | −7.40 | 41.22 | 114.27 | 597.33 |
| 5. | Tylophorinidine | 365.43 | 990.58 | −2.25 | 5 | 2 | 2 | −10.71 | 39.83 | 110.46 | 563.42 |
| 6. | Tylophorinidine-N-Oxide | 391.43 | 907.52 | −1.07 | 5 | 2 | 2 | −13.22 | 39.43 | 109.50 | 557.89 |
| 7. | Septicine | 395.50 | 1031.64 | −1.30 | 5 | 0 | 6 | −8.69 | 44.27 | 114.63 | 584.43 |
| 8. | Chlorogenic acid | 354.31 | 912.07 | −2.47 | 9 | 6 | 5 | −32.98 | 31.81 | 86.27 | 544.75 |
| 9. | Chlorogenic acid methyl ester | 368.34 | 977.05 | −2.19 | 9 | 5 | 6 | −26.65 | 34.28 | 91.39 | 585.77 |
* Molar refractivity expressed as Å3 (cubic Angstrom), volume as Å3, hydration energy in kcal/mol, polarizability as Å3; surface area in Å2 (squared Angstrom); insignificant variations have been omitted. The prediction was performed on Hyper-Chem, Hypercube, Inc., software v7.5, Gainesville, FL, USA. HBA, number of hydrogen bond acceptors; HBD, number of hydrogen bond donors; and NRB, number of rotatable bonds.