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Supplementary Materials Supplementary materials Supplementary Table S1: MGNC compound library Ingredien Molecule Caco- Mol ID MW AlogP OB (%) BBB DL FASA- HL t Name Name 2 shengdi MOL012254 campesterol 400.8 7.63 37.58 1.34 0.98 0.7 0.21 20.2 shengdi MOL000519 coniferin 314.4 3.16 31.11 0.42 -0.2 0.3 0.27 74.6 beta- shengdi MOL000359 414.8 8.08 36.91 1.32 0.99 0.8 0.23 20.2 sitosterol pachymic shengdi MOL000289 528.9 6.54 33.63 0.1 -0.6 0.8 0 9.27 acid Poricoic acid shengdi MOL000291 484.7 5.64 30.52 -0.08 -0.9 0.8 0 8.67 B Chrysanthem shengdi MOL004492 585 8.24 38.72 0.51 -1 0.6 0.3 17.5 axanthin 20- shengdi MOL011455 Hexadecano 418.6 1.91 32.7 -0.24 -0.4 0.7 0.29 104 ylingenol huanglian MOL001454 berberine 336.4 3.45 36.86 1.24 0.57 0.8 0.19 6.57 huanglian MOL013352 Obacunone 454.6 2.68 43.29 0.01 -0.4 0.8 0.31 -13 huanglian MOL002894 berberrubine 322.4 3.2 35.74 1.07 0.17 0.7 0.24 6.46 huanglian MOL002897 epiberberine 336.4 3.45 43.09 1.17 0.4 0.8 0.19 6.1 huanglian MOL002903 (R)-Canadine 339.4 3.4 55.37 1.04 0.57 0.8 0.2 6.41 huanglian MOL002904 Berlambine 351.4 2.49 36.68 0.97 0.17 0.8 0.28 7.33 Corchorosid huanglian MOL002907 404.6 1.34 105 -0.91 -1.3 0.8 0.29 6.68 e A_qt Magnogrand huanglian MOL000622 266.4 1.18 63.71 0.02 -0.2 0.2 0.3 3.17 iolide huanglian MOL000762 Palmidin A 510.5 4.52 35.36 -0.38 -1.5 0.7 0.39 33.2 huanglian MOL000785 palmatine 352.4 3.65 64.6 1.33 0.37 0.7 0.13 2.25 huanglian MOL000098 quercetin 302.3 1.5 46.43 0.05 -0.8 0.3 0.38 14.4 huanglian MOL001458 coptisine 320.3 3.25 30.67 1.21 0.32 0.9 0.26 9.33 huanglian MOL002668 Worenine 334.4 3.73 45.83 1.22 0.24 0.9 0.27 8.41 Moupinamid huanglian MOL008647 313.4 2.86 86.71 0.55 -0.5 0.3 0.33 3.71 e 11alpha,12alp ha-epoxy- 3beta-23- baishao MOL001910 dihydroxy-30- 470.7 3.91 64.77 0.09 -0.6 0.4 0.27 2.62 norolean-20- en-28,12beta- olide paeoniflorge baishao MOL001918 318.4 0.79 87.59 -0.09 -0.6 0.4 0.37 7.45 none (3S,5R,8R,9R,1 0S,14S)-3,17- dihydroxy- 4,4,8,10,14- pentamethyl- baishao MOL001919 2,3,5,6,7,9- 358.5 2.69 43.56 0 -0.4 0.5 0.35 4.34 hexahydro- 1H- cyclopenta[a]p henanthrene- 15,16-dione baishao MOL001921 Lactiflorin 462.5 -0.57 49.12 -1.13 -1.8 0.8 0.34 7.26 baishao MOL001924 paeoniflorin 480.5 -1.28 53.87 -1.47 -1.9 0.8 0.34 13.9 paeoniflorin_ baishao MOL001925 318.4 0.46 68.18 -0.34 -0.7 0.4 0.39 8.81 qt baishao MOL001928 albiflorin_qt 318.4 0.42 66.64 -0.49 -0.9 0.3 0.41 6.54 benzoyl baishao MOL001930 584.6 0.81 31.27 -0.69 -1.2 0.8 0.29 -1.9 paeoniflorin baishao MOL000211 Mairin 456.8 6.52 55.38 0.73 0.22 0.8 0.26 8.87 beta- baishao MOL000358 414.8 8.08 36.91 1.32 0.99 0.8 0.23 5.36 sitosterol baishao MOL000359 sitosterol 414.8 8.08 36.91 1.32 0.87 0.8 0.22 5.37 baishao MOL000422 kaempferol 286.3 1.77 41.88 0.26 -0.6 0.2 0 14.7 baishao MOL000492 (+)-catechin 290.3 1.92 54.83 -0.03 -0.7 0.2 0 0.61 asperglaucid zhimu MOL001677 444.6 4.02 58.02 0.28 -0.2 0.5 0.42 6.88 e zhimu MOL001944 Marmesin 246.3 2.03 50.28 0.52 0.07 0.2 0.3 -0.1 Mangiferolic zhimu MOL003773 442.8 6.47 36.16 0.66 -0.1 0.8 0.25 5.71 acid zhimu MOL000422 kaempferol 286.3 1.77 41.88 0.26 -0.6 0.2 0 14.7 Anhydroicari zhimu MOL004373 368.4 3.88 45.41 0.72 0.01 0.4 0 15 tin Anemarsapo zhimu MOL004489 432.7 3.92 60.06 0.43 -0.3 0.8 0.18 4.61 nin F_qt Chrysanthem zhimu MOL004492 585 8.24 38.72 0.51 -1 0.6 0.3 17.5 axanthin zhimu MOL004497 Hippeastrine 315.4 1.17 51.65 0.02 -0.5 0.6 0.32 8.09 Timosaponin zhimu MOL004514 416.7 4.77 35.26 0.42 -0.5 0.9 0.2 4.32 B III_qt zhimu MOL000449 Stigmasterol 412.8 7.64 43.83 1.44 1 0.8 0.22 5.57 zhimu MOL004528 Icariin I 676.7 0.77 41.58 -2.06 -3.1 0.6 0.25 18 Anemarsapo zhimu MOL004540 416.7 4.97 35.5 0.43 -0.5 0.9 0.2 3.98 nin C_qt Anemarsapo zhimu MOL004542 448.8 4.53 30.67 0.34 -0.2 0.9 0.17 5.14 nin E_qt (Z)-3-(4- hydroxy-3- methoxy- phenyl)-N-[2- MOL000483 zhimu (4- 313.4 2.86 118.4 0.51 -0.3 0.3 0 4.26 hydroxyphenyl )ethyl]acrylami de zhimu MOL000546 diosgenin 414.7 4.63 80.88 0.82 0.27 0.8 0.19 4.14 coumaroyltyr zhimu MOL000631 283.4 2.88 112.9 0.6 -0.2 0.2 0.41 5.63 amine beta- congrong MOL000358 414.8 8.08 36.91 1.32 0.99 0.8 0.23 5.36 sitosterol congrong MOL005320 arachidonate 304.5 6.41 45.57 1.27 0.58 0.2 0.26 7.56 congrong MOL005384 suchilactone 368.4 3.73 57.52 0.82 0.28 0.6 0.28 9.03 congrong MOL007563 Yangambin 446.5 2.6 57.53 0.67 0.01 0.8 0.14 3.61 congrong MOL000098 quercetin 302.3 1.5 46.43 0.05 -0.8 0.3 0.38 14.4 [(7S,8R)-7- hydroxy- 5,6,7,8- tetrahydro- 3H-pyrrolizin- 1-yl]methyl congrong MOL008864 (2R)-2- 299.4 0.2 35.35 -0.27 -0.5 0.2 0.24 0.55 hydroxy-2-(1- hydroxyethyl)- 3- methylbutano ate congrong MOL008871 Marckine 475.7 5.3 37.05 0.86 -0.1 0.7 0.17 13.6 bajitian MOL001506 Supraene 410.8 11.33 33.55 2.08 1.73 0.4 0.27 2.72 bajitian MOL002879 Diop 390.6 7.44 43.59 0.79 0.26 0.4 0.28 3.6 Ethyl oleate bajitian MOL002883 310.6 7.44 32.4 1.4 1.1 0.2 0.19 4.85 (NF) beta- bajitian MOL000358 414.8 8.08 36.91 1.32 0.99 0.8 0.23 5.36 sitosterol bajitian MOL000359 sitosterol 414.8 8.08 36.91 1.32 0.87 0.8 0.22 5.37 Alizarin-2- bajitian MOL006147 254.3 2.53 32.81 0.62 -0.1 0.2 0 30.8 methylether 2-hydroxy- 1,5- dimethoxy-6- MOL009495 328.3 2.31 95.85 0.54 -0.2 0.4 0.24 30 bajitian (methoxymeth yl)-9,10- anthraquinone 1,5,7- trihydroxy-6- methoxy-2- MOL009496 330.3 1.79 80.42 0.27 -0.6 0.4 0.24 28.3 bajitian methoxymeth ylanthraceneq uinone 1,6- dihydroxy-5- methoxy-2- MOL009500 314.3 2.06 104.5 0.37 -0.3 0.3 0.28 29 bajitian (methoxymeth yl)-9,10- anthraquinone 1-hydroxy-3- methoxy- MOL009503 254.3 2.53 104.3 0.59 -0.2 0.2 0.39 30.8 bajitian 9,10- anthraquinone 1-hydroxy-6- hydroxymethy MOL009504 254.3 1.94 81.77 -0.04 -0.8 0.2 0.42 30.8 bajitian lanthracenequ inone 2-hydroxy- 1,8- dimethoxy-7- MOL009513 328.3 2.31 112.3 0.46 -0.3 0.4 0.25 29.4 bajitian methoxymeth ylanthraceneq uinone (2R,3S)-(+)- 3',5- Dihydroxy-4 MOL009519 332.3 1.99 77.24 0.13 -0.4 0.3 0.29 14.1 bajitian ,7- dimethoxydih ydroflavonol 3beta,20(R),5- bajitian MOL009524 alkenyl- 414.8 8.08 36.91 1.36 0.89 0.8 0.22 5.22 stigmastol 3beta-24S(R)- butyl-5- MOL009525 456.9 9.25 35.35 1.36 0.79 0.8 0.23 7.04 bajitian alkenyl- cholestol bajitian MOL009537 americanin A 328.3 2.3 46.71 -0.08 -1 0.4 0.41 2.6 Asperuloside bajitian MOL009541 582.6 -1.03 45.47 -1.39 -1.7 0.8 0.34 20.7 tetraacetate bajitian MOL009551 isoprincepin 494.5 2.52 49.12 -0.18 -1.5 0.8 0.32 3 2- hydroxyethyl 5-hydroxy-2- (2- MOL009558 332.3 1.41 62.32 -1.02 -1.7 0.3 0.37 17.6 bajitian hydroxybenzo yl)-4- (hydroxymeth yl)benzoate bajitian MOL009562 Ohioensin-A 372.4 3.57 38.13 0.6 -0.2 0.8 0.41 15.1 (2R)-2- [(3S,5R,10S,13 R,14R,16R,17R )-3,16- dihydroxy- 4,4,10,13,14- pentamethyl- 2,3,5,6,12,15,1 fuling MOL000273 6,17- 470.8 5.41 30.93 0.01 -0.8 0.8 0 6.81 octahydro- 1H- cyclopenta[a]p henanthren- 17-yl]-6- methylhept- 5-enoic acid trametenolic fuling MOL000275 456.8 7.03 38.71 0.52 -0.1 0.8 0 7.78 acid 7,9(11)- fuling MOL000276 dehydropach 526.8 6.1 35.11 0.03 -0.9 0.8 0 7.34 ymic acid fuling MOL000279 Cerevisterol 430.7 5.15 37.96 0.28 -0.4 0.8 0 5.31 (2R)-2- [(3S,5R,10S,13 R,14R,16R,17R )-3,16- dihydroxy- 4,4,10,13,14- pentamethyl- 2,3,5,6,12,15,1 fuling MOL000280 6,17- 484.8 5.72 31.07 0.05 -0.7 0.8 0 7.42 octahydro- 1H- cyclopenta[a]p henanthren- 17-yl]-5- isopropyl- hex-5-enoic acid ergosta- fuling MOL000282 7,22E-dien- 398.7 7.18 43.51 1.32 0.91 0.7 0 5.11 3beta-ol Ergosterol fuling MOL000283 430.7 7.17 40.36 0.84 0.34 0.8 0 3.43 peroxide (2R)-2- [(5R,10S,13R, 14R,16R,17R) -16- hydroxy-3- keto- 4,4,10,13,14- pentamethyl fuling MOL000285 482.8 5.68 38.26 0.12 -0.6 0.8 0 6.77 - 1,2,5,6,12,15, 16,17- octahydrocy clopenta[a]p henanthren- 17-yl]-5- isopropyl- 3beta- Hydroxy-24- fuling MOL000287 methylene- 470.8 7.33 38.7 0.61 -0 0.8 0 6.59 8-lanostene- pachymic21-oic acid fuling MOL000289 528.9 6.54 33.63 0.1 -0.6 0.8 0 9.27 acid Poricoic acid fuling MOL000290 498.8 5.94 30.61 -0.14 -0.9 0.8 0 8.26 A Poricoic acid fuling MOL000291 484.7 5.64 30.52 -0.08 -0.9 0.8 0 8.67 B poricoic acid fuling MOL000292 482.8 7.11 38.15 0.32 -0.4 0.8 0 7.73 C fuling MOL000296 hederagenin 414.8 8.08 36.91 1.32 0.96 0.8 0 5.35 dehydroebur fuling MOL000300 453.8 6.35 44.17 0.38 -0.2 0.8 0.04 7.04 icoic acid 24- yinyanghuMOL001510 epicampeste 400.8 7.63 37.58 1.43 1.15 0.7 0.21 4.5 rol Linoleyl yinyanghuMOL001645 308.6 6.85 42.1 1.36 1.08 0.2 0.21 7.48 acetate poriferast-5- yinyanghuMOL001771 414.8 8.08 36.91 1.45 1.14 0.8 0 5.07 en-3beta-ol yinyanghuMOL001792 DFV 256.3 2.57 32.76 0.51 -0.3 0.2 0.42 17.9 yinyanghuMOL003044 Chryseriol 300.3 2.32 35.85 0.39 -0.5 0.3 0.32 16.3 8- yinyanghuMOL003542 Isopentenyl- 354.4 3.63 38.04 0.53 -0.5 0.4 0 15.4 kaempferol yinyanghuMOL000359 sitosterol 414.8 8.08 36.91 1.32 0.87 0.8 0.22 5.37 yinyanghuMOL000422 kaempferol 286.3 1.77 41.88 0.26 -0.6 0.2 0 14.7 yinyanghuMOL004367 olivil 376.4 1.68 62.23 -0.16 -0.8 0.4 0 2.27 Anhydroicari yinyanghuMOL004373 368.4 3.88 45.41 0.72 0.01 0.4 0 15 tin C- Homoerythri nan, 1,6- yinyanghuMOL004380 didehydro- 329.5 2.89 39.14 1.02 0.68 0.5 0 6.58 3,15,16- trimethoxy-, Yinyanghuo(3.beta.)- yinyanghuMOL004382 420.5 4.2 56.96 0.38 -0.5 0.8 0 14.4 YinyanghuoA yinyanghuMOL004384 336.4 3.39 45.67 0.75 -0.1 0.5 0 15.7 YinyanghuoC yinyanghuMOL004386 352.4 3.12 51.63 0.51 -0.5 0.6 0 15.5 E 6-hydroxy- 11,12- dimethoxy- 2,2- dimethyl- 1,8-dioxo- yinyanghuMOL004388 370.4 2.75 60.64 0.34 -0.1 0.7 0 1.22 2,3,4,8- tetrahydro- 1H- isochromeno [3,4- h]isoquinolin 8-(3- methylbut- yinyanghuMOL004391 2-enyl)-2- 290.4 4.99 48.54 1.53 0.99 0.3 0 18.7 phenyl- chromone Anhydroicari tin-3-O- yinyanghuMOL004394 676.7 0.77 41.58 -1.59 -2.9 0.6 0 16.2 alpha-L- rhamnoside 1,2-bis(4-
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