| | Herb | Mol ID | Label | Active ingredient | OB | DL |
| | Rehmanniae Radix Praeparata | MOL000359 | A1 | Sitosterol | 36.91 | 0.75 | | MOL000449 | B1 | Stigmasterol | 43.83 | 0.76 |
| | Mori Fructus | MOL006209 | SS1 | Cyanin | 47.42 | 0.99 | | MOL000737 | SS2 | Morin | 46.23 | −0.77 | | MOL002773 | SS3 | Beta-carotene | 37.18 | 1.52 | | MOL000098 | D1 | Quercetin | 46.43 | −0.77 |
| | Schisandra chinensis | MOL009199 | WWZ1 | Interiotherin B | 31.76 | 0.43 | | MOL009213 | WWZ5 | Kadsulignan B | 30.63 | 0.24 | | MOL009219 | WWZ8 | Neokadsuranic acid C | 35.4 | 0.26 | | MOL009220 | WWZ9 | Kadsulignan | 33.35 | 0.89 | | MOL009235 | WWZ13 | Angusifolin B | 34.82 | 0.42 |
| | Radix Polygoni Multiflori Praeparata | MOL001771 | SW1 | Poriferast-5-en-3beta-ol | 36.91 | 0.75 | | MOL002268 | SW2 | Rhein | 47.07 | 0.28 | | MOL004373 | SW3 | Anhydroicaritin | 45.41 | 0.44 | | MOL000359 | A1 | Sitosterol | 36.91 | 0.75 |
| | Paeonia albiflora | MOL000359 | A1 | Sitosterol | 36.91 | 0.75 | | MOL000358 | C1 | Beta-sitosterol | 36.91 | 0.75 | | MOL000422 | C2 | Kaempferol | 41.88 | 0.24 | | MOL001918 | BS1 | Paeoniflorgenone | 87.59 | 0.37 | | MOL001919 | BS2 | (3S,5 R,8R,9 R,10S,14S)-3,17-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9-hexahydro-1h-cyclopenta[a]p | 43.56 | 0.53 | | MOL001924 | BS3 | Paeoniflorin | 53.87 | 0.79 | | MOL000211 | BS4 | Mairin | 55.38 | 0.78 | | MOL000492 | BS5 | (+)-catechin | 54.83 | 0.24 |
| | Rhizoma Dioscoreae | MOL000449 | B1 | Stigmasterol | 43.83 | 0.76 | | MOL001559 | SY1 | Piperlonguminine | 30.71 | 0.18 | | MOL001736 | SY2 | (-)-Taxifolin | 60.51 | 0.27 | | MOL000322 | SY3 | Kadsurenone | 54.72 | 0.38 | | MOL005430 | SY4 | Hancinone C | 59.05 | 0.39 | | MOL005435 | SY5 | 24-Methylcholest-5-enyl-3belta-O-glucopyranoside_qt | 37.58 | 0.72 | | MOL005438 | SY6 | Campesterol | 37.58 | 0.7 | | MOL005440 | SY7 | Isofucosterol | 43.78 | 0.76 | | MOL005458 | SY8 | Dioscoreside C_qt | 36.38 | 0.87 | | MOL000546 | SY9 | Diosgenin | 80.88 | 0.81 | | MOL005465 | SY10 | AIDS180907 | 45.33 | 0.77 | | MOL000953 | SY11 | CLR | 37.87 | 0.68 |
| | Alisma orientale | MOL000359 | A1 | Sitosterol | 36.91 | 0.75 | | MOL000831 | ZX1 | Alisol B monoacetate | 35.58 | 0.81 | | MOL000849 | ZX2 | 16β-methoxyalisol B monoacetate | 32.43 | 0.77 | | MOL000853 | ZX3 | Alisol B | 36.76 | 0.82 | | MOL000856 | ZX4 | Alisol C monoacetate | 33.06 | 0.83 | | MOL002464 | ZX5 | 1-Monolinolein | 37.18 | 0.3 | | MOL000862 | ZX6 | [(1S,3 R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14 R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate | 35.58 | 0.81 |
| | Ligustrum lucidum | MOL000358 | C1 | Beta-sitosterol | 36.91 | 0.75 | | MOL000422 | C2 | Kaempferol | 41.88 | 0.24 | | MOL000098 | D1 | Quercetin | 46.43 | −0.77 | | MOL004576 | NZ1 | Taxifolin | 57.84 | 0.27 | | MOL005146 | NZ2 | Lucidumoside D | 48.87 | 0.71 | | MOL005147 | NZ3 | Lucidumoside D_qt | 54.41 | 0.47 | | MOL005190 | NZ4 | Eriodictyol | 71.79 | 0.24 | | MOL005212 | NZ5 | Olitoriside_qt | 103.23 | 0.78 | | MOL000006 | NZ6 | Luteolin | 36.16 | 0.25 |
| | Ophiopogon japonicus | MOL001659 | MD1 | Poriferasterol | 43.83 | 0.76 | | MOL000631 | MD2 | Coumaroyltyramine | 112.9 | 0.2 |
| | Radix Rehmanniae | MOL002813 | DH1 | Aucubin | 35.56 | 0.33 | | MOL012254 | DH2 | Campesterol | 37.58 | 0.71 |
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