Table 6.
ADME property prediction of major compounds of EEMC, METT, and MEAC by using Swiss ADME online tool.
| Sample | Compound | Lipinski's rules | Lipinski's violations ≤1 | Veber's rules | |||||
|---|---|---|---|---|---|---|---|---|---|
| MW (g/mol) <500 | HBA <10 | HBD ≤10 | Log P | Molar refractivity (40–130) | NRB ≤10 | TPSA ≤140 | |||
| EEMC | Crassifoside A | 474.41 | 11 | 8 | 0.10 | 116.06 | 2 | 5 | 197.37 |
| Breviscaside A | 480.46 | 11 | 8 | −0.10 | 115.61 | 2 | 5 | 189.53 | |
| Crassifogenin C | 348.30 | 8 | 6 | 0.54 | 84.81 | 1 | 5 | 150.98 | |
| Crassifoside D | 478.45 | 11 | 9 | −0.62 | 116.28 | 2 | 4 | 200.53 | |
| Curcapital | 310.26 | 6 | 4 | 1.97 | 84.71 | No | 1 | 111.13 | |
| Isocurculigine | 496.46 | 12 | 9 | −0.65 | 118.34 | 2 | 9 | 217.60 | |
|
| |||||||||
| METT | Cyclotricuspidoside A | 845.09 | 16 | 11 | 1.08 | 210.07 | 3 | 13 | 276.52 |
| Cyclotricuspidoside C | 861.02 | 17 | 12 | 0.31 | 211.24 | 3 | 13 | 296.75 | |
| Stigmast-7-en-3β-ol | 414.71 | 1 | 1 | 7.18 | 133.23 | 1 | 6 | 20.23 | |
| α-Spinasterol | 412.69 | 1 | 1 | 6.88 | 132.75 | No | 5 | 20.23 | |
| 3-o-β-D-glucopyranoside | 574.83 | 6 | 4 | −2.20 | 165.14 | 2 | 8 | 99.38 | |
| Glyceryl 1 palmitate | 330.50 | 4 | 2 | 4.64 | 97.06 | No | 18 | 66.76 | |
|
| |||||||||
| MEAC | Stigmasterol | 412.69 | 1 | 6 | 6.96 | 132.75 | No | 5 | 20.23 |
| β-sitosterol | 414.71 | 1 | 1 | 7.19 | 133.23 | No | 6 | 20.23 | |
| Campesterol | 400.68 | 1 | 1 | 6.90 | 128.42 | No | 5 | 20.23 | |
| 1,3,5-Benzenetriol | 126.11 | 3 | 3 | 2.50 | 32.51 | No | 0 | 60.69 | |
| Vitamin E acetate | 472.74 | 3 | 0 | 8.57 | 148.75 | 1 | 14 | 35.53 | |
| Squalene | 410.72 | 0 | 0 | 9.80 | 143.48 | 1 | 15 | 0.00 | |
MW: molecular weight; HBA: hydrogen bond acceptor; HBD: hydrogen bond donor; lipophilicity (expressed as Log P) and molar refractivity. NRB: number of rotatable bonds; TPSA: topological surface area; EEMC: ethanol extract of M. capitulata; METT: methanol extract of T. tricuspidata; MEAC: methanol extract of A. campanulatus.