Table 1.
Physicochemical and pharmacokinetic parameters of triphala polyphenols. The information is from TCMSP (https://old.tcmsp-e.com/tcmsp.php). Adapted from (Ru et al., 2014).
| Molecule Name | MW | AlogP | Hydrogen bond donor (Hdon) | Hydrogen bond acceptor (Hacc) | Oral bioavailability (OB, %) | Caco-2 permeability (Caco-2) | Blood-brain barrier (BBB) | Drug-likeness (DL) |
|---|---|---|---|---|---|---|---|---|
| Phyllanemblinin A | 616.47 | 1.42 | 9 | 17 | 72.44 | −2.28 | −3.14 | 0.33 |
| Chebulic acid | 356.26 | −0.26 | 6 | 11 | 72 | −1.4 | −1.75 | 0.32 |
| Quinic acid | 191.18 | −3.07 | 4 | 6 | 55.92 | −1.79 | −4.38 | 0.06 |
| (+)-catechin | 290.29 | 1.92 | 5 | 6 | 54.83 | −0.03 | −0.73 | 0.24 |
| Sennoside E | 524.5 | 3.91 | 6 | 9 | 50.69 | −0.74 | −1.56 | 0.61 |
| Quercetin | 302.25 | 1.5 | 5 | 7 | 46.43 | 0.05 | −0.77 | 0.28 |
| Phyllaemblicin A | 582.61 | −1.19 | 6 | 14 | 45.63 | −2.37 | −2.62 | 0.77 |
| Ellagic acid | 302.2 | 1.48 | 4 | 8 | 43.06 | −0.44 | −1.41 | 0.43 |
| Kaempferol | 286.25 | 1.77 | 4 | 6 | 41.88 | 0.26 | −0.55 | 0.24 |
| Teresautalic acid | 166.24 | 1.42 | 1 | 2 | 41.42 | 0.94 | 1.26 | 0.09 |
| Emblicanin B | 780.53 | 1.89 | 12 | 22 | 37.08 | −2.22 | −3.6 | 0.07 |
| β-sitosterol | 414.79 | 8.08 | 1 | 1 | 36.91 | 1.32 | 0.99 | 0.75 |
| Luteolin | 286.25 | 2.07 | 4 | 6 | 36.16 | 0.19 | −0.84 | 0.25 |
| Chebulinic acid | 956.72 | 1.83 | 13 | 27 | 33.48 | −3.24 | −4.28 | 0.13 |
| Phyllanthin | 418.58 | 4.11 | 0 | 6 | 33.31 | 1.06 | 0.57 | 0.42 |
| Gallic acid | 170.13 | 0.63 | 4 | 5 | 31.69 | −0.09 | −0.54 | 0.04 |
| (−)-epicatechin | 290.29 | 1.92 | 5 | 6 | 28.93 | −0.03 | −0.58 | 0.24 |
| Brevifolin | 196.22 | 1.27 | 1 | 4 | 27.19 | 0.82 | 0.77 | 0.06 |
| Progallin A | 198.19 | 1.23 | 3 | 5 | 25.61 | 0.33 | 0.11 | 0.06 |
| Epigallocatechin | 306.29 | 1.65 | 6 | 7 | 24.18 | −0.22 | −0.82 | 0.27 |
| Arjunolic acid | 488.78 | 4.36 | 4 | 5 | 23.22 | −0.32 | −1.01 | 0.72 |
| Phyllanemblinin D | 518.42 | −2.16 | 9 | 16 | 21.95 | −3.09 | −3.64 | 0.69 |
| Myristic acid | 228.42 | 5.46 | 1 | 2 | 21.18 | 1.07 | 0.99 | 0.07 |
| Palmitic acid | 256.48 | 6.37 | 1 | 2 | 19.3 | 1.09 | 1 | 0.1 |
| Punicalagin | 1084.75 | 3 | 17 | 30 | 18.17 | −3.44 | −4.46 | 0 |
| Maslinic acid | 472.78 | 5.46 | 3 | 4 | 15.54 | 0.1 | −0.55 | 0.74 |
| Phyllanemblinin E | 518.42 | −2.16 | 9 | 16 | 14.94 | −3.01 | −3.84 | 0.69 |
| Melissic acid | 452.9 | 12.75 | 1 | 2 | 13.22 | 1.31 | 0.9 | 0.49 |
| Emblicanin A | 782.55 | 2.21 | 12 | 22 | 12.36 | −2.4 | −3.17 | 0.22 |
| Phyllanemblinin C | 1254.94 | 1.17 | 19 | 36 | 12.08 | −4.34 | −4.98 | 0.04 |
| Phyllaemblicin B | 744.77 | −2.94 | 9 | 19 | 9.3 | −3.45 | −3.77 | 0.35 |
| Phyllanemblinin F | 518.42 | −2.16 | 9 | 16 | 4.11 | −2.94 | −3.51 | 0.69 |
| Sennoside C | 848.82 | 0.1 | 12 | 19 | 3.99 | −3.54 | −4.8 | 0.09 |
| Phyllaemblicin C | 876.9 | −4.18 | 11 | 23 | 3.04 | −4.48 | −5.03 | 0.16 |
| Punicafolin | 938.7 | 3.38 | 15 | 26 | 3.01 | −2.85 | −3.91 | 0.12 |
| Phyllanemblinin B | 634.49 | 0.9 | 11 | 18 | 3.01 | −2.36 | −3.31 | 0.47 |
| Pentagalloylglucose | 940.72 | 3.69 | 15 | 26 | 3.01 | −3.08 | −4.17 | 0.21 |
| Corilagin | 634.49 | 0.9 | 11 | 18 | 3.01 | −1.79 | −2.58 | 0.44 |
| Chebulagic acid | 954.7 | 1.52 | 13 | 27 | 3.01 | −3.79 | −4.44 | 0.03 |
| Gallocatechin | 306.29 | 1.65 | 6 | 7 | 2.26 | −0.27 | −1.11 | 0.27 |