Table 1.
Candidate Information.
| Molecular ID | Compound | Herb | OB | Caco2 | DL | HL | Structure |
|---|---|---|---|---|---|---|---|
| M1 | beta-sitosterol | Rheum palmatum L., Panax ginseng C.A.Mey | 36.91 | 1.32 | 0.75 | 5.35 |
|
| M2 | sitosterol | Aconitum carmichaeli Debeaux | 36.91 | 1.32 | 0.75 | 5.37 |
|
| M3 | aloe-emodin | Rheum palmatum L. | 83.38 | -0.12 | 0.24 | 31.5 |
|
| M4 | emodin | Rheum palmatum L. | 24.40 | 0.22 | 0.24 | 0 |
|
| M5 | chrysophanol | Rheum palmatum L. | 18.64 | 0.62 | 0.21 | 0 |
|
| M6 | dioctyl phthalate | Panax ginseng C.A.Mey | 40.58 | 0.95 | 0.40 | 9.73 |
|
| M7 | 11,14-eicosadienoic acid | Aconitum carmichaeli Debeaux | 39.99 | 1.22 | 0.20 | 5.60 |
|
| M8 | eupatin | Rheum palmatum L. | 50.80 | 0.53 | 0.41 | 13.9 |
|
| M9 | chrysophanol glucoside | Rheum palmatum L. | 20.06 | -1.17 | 0.76 | 0 |
|
| M10 | rhein | Rheum palmatum L. | 47.07 | -0.20 | 0.28 | 32.1 |
|
| M11 | daucosterol_qt | Rheum palmatum L. | 35.89 | 1.35 | 0.70 | 6.11 |
|
| M12 | Deltoin | Aconitum carmichaeli Debeaux | 46.69 | 0.55 | 0.37 | 7.69 |
|
| M13 | karanjin | Aconitum carmichaeli Debeaux | 69.56 | 1.22 | 0.34 | 13.1 |
|
| M14 | fuzitine | Aconitum carmichaeli Debeaux | 25.78 | 1.02 | 0.54 | 0 |
|
| M15 | carnosifloside I_qt | Aconitum carmichaeli Debeaux | 38.15 | 0.28 | 0.79 | 6.99 |
|
| M16 | ginsenoside rh2 | Panax ginseng C.A.Mey | 36.32 | -0.50 | 0.56 | 11.07 |
|
| M17 | ginsenoside rf | Panax ginseng C.A.Mey | 17.74 | -2.23 | 0.24 | 0 |
|
| M18 | ginsenoside R0_qt | Panax ginseng C.A.Mey | 17.41 | 0.43 | 0.76 | 0 |
|
| M19 | mesaconitine | Aconitum carmichaeli Debeaux | 8.70 | -0.35 | 0.25 | 0 |
|
| M20 | (6Z,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene | Panax ginseng C.A.Mey | 33.55 | 2.07 | 0.42 | 3.14 |
|
| M21 | ginsenoside-Rh1 | Panax ginseng C.A.Mey | 3.86 | -1.17 | 0.57 | 0 |
|
| M22 | 20(R)-ginsenoside Rg2 | Panax ginseng C.A.Mey | 10.09 | -1.96 | 0.26 | 0 |
|
| M23 | ginsenoside Rb1 | Panax ginseng C.A.Mey | 6.24 | -3.99 | 0.04 | 0 |
|
| M24 | ginsenoside-Rb2 | Panax ginseng C.A.Mey | 6.02 | -3.92 | 0.04 | 0 |
|
| M25 | ginsenoside-Rc | Panax ginseng C.A.Mey | 8.16 | -3.97 | 0.04 | 0 |
|
| M26 | ginsenoside Re | Panax ginseng C.A.Mey | 4.27 | -3.20 | 0.12 | 0 |
|
| M27 | notoginsenoside R2 | Panax ginseng C.A.Mey | 17.74 | -2.22 | 0.28 | 0 |
|
| M28 | ginsenoside Rg2_qt | Panax ginseng C.A.Mey | 20.12 | 0.05 | 0.82 | 0 |
|
| M29 | ginsenoside Rg2_qt | Panax ginseng C.A.Mey | 20.12 | 0.05 | 0.82 | 0 |
|
| M30 | ginsenoside Rg3_qt | Panax ginseng C.A.Mey | 29.70 | 0.34 | 0.77 | 0 |
|
| M31 | ginsenosideRh4_qt | Panax ginseng C.A.Mey | 9.84 | 0.36 | 0.78 | 0 |
|
| M32 | ginsenoside Rs1_qt | Panax ginseng C.A.Mey | 11.87 | -0.86 | 0.46 | 0 |
|
| M33 | hypaconitine | Aconitum carmichaeli Debeaux | 31.39 | -0.34 | 0.26 | 19.87 |
|
| M34 | Benzoylmesaconine | Aconitum carmichaeli Debeaux | 8.55 | -0.52 | 0.27 | 0 |
|
| M35 | karakoline | Aconitum carmichaeli Debeaux | 51.73 | 0.32 | 0.73 | 11.10 |
|
| M36 | neojiangyouaconitine | Aconitum carmichaeli Debeaux | 9.83 | 0.01 | 0.26 | 0 |
|
| M37 | benzoylhypaconine | Aconitum carmichaeli Debeaux | 8.70 | -0.29 | 0.29 | 0 |
|
| M38 | benzoylnapelline | Aconitum carmichaeli Debeaux | 34.05 | 0.19 | 0.52 | 15.7 |
|
| M39 | 6-demethyldesoline | Aconitum carmichaeli Debeaux | 51.87 | -0.26 | 65 | 13.1 |
|
| M40 | deoxyaconitine | Aconitum carmichaeli Debeaux | 30.95 | -0.23 | 0.24 | 22.6 |
|
| M41 | ignavine | Aconitum carmichaeli Debeaux | 84.07 | -0.07 | 0.24 | 28.9 |
|
| M42 | isotalatizidine | Aconitum carmichaeli Debeaux | 50.82 | -0.11 | 0.73 | 11.5 |
|
| M43 | aconitine | Aconitum carmichaeli Debeaux | 7.87 | -0.58 | 0.23 | 0 |
|
| M44 | mutatochrome | Rheum palmatum L. | 48.64 | 1.97 | 0.61 | 15.7 |
|
| M45 | rheinoside A | Rheum palmatum L. | 0.82 | -3.17 | 0.68 | 0 |
|
| M46 | sennoside C | Rheum palmatum L. | 3.99 | -3.53 | 0.08 | 0 |
|
| M47 | rheosmin | Rheum palmatum L. | 26.79 | 0.97 | 0.04 | 0 |
|
| M48 | aloeemodin | Rheum palmatum L. | 20.65 | -0.22 | 0.24 | 0 |
|
| M49 | palmidin A | Rheum palmatum L. | 32.45 | -0.36 | 0.65 | 32.1 |
|