Table 1.
Bioactive compounds of the modified Yimusake formula with their OB and DL values predicted.
| ID | Compound | OB | DL | Herb Name |
|---|---|---|---|---|
| M001 | gymconopin B | 44.85 | 0.54 | Gymnadenia Conopsea |
| M002 | 1-(4-hydroxybenzyl)-4-methoxy-9,10-dihydrophenanthrene-2,7-diol | 44.08 | 0.55 | Gymnadenia Conopsea |
| M003 | 3,3′-dihydroxy-2-(4-hydroxybenzyl)-5-methoxybibenzyl | 43.80 | 0.38 | Gymnadenia Conopsea |
| M004 | 1-(4-hydroxybenzyl)-4-methoxyphenanthrene-2,7-diol | 38.97 | 0.55 | Gymnadenia Conopsea |
| M005 | gymconopin A | 38.69 | 0.38 | Gymnadenia Conopsea |
| M006 | gymnosides II | 35.24 | 0.59 | Gymnadenia Conopsea |
| M007 | 3′,5-dihydroxy-2-(4-hydroxybenzyl)-3-methoxybibenzyl | 34.42 | 0.38 | Gymnadenia Conopsea |
| M008 | 2-methoxy-9,10-dihydrophenanthrene-4,5-diol | 33.31 | 0.18 | Gymnadenia Conopsea |
| M009 | coelovirin A | 31.07 | 0.59 | Gymnadenia Conopsea |
| M010 | coelovirin B | 31.07 | 0.60 | Gymnadenia Conopsea |
| M011 | coelovirin E | 4.33 | 0.23 | Gymnadenia Conopsea |
| M012 | n-heptanal | 79.74 | 0.59 | Stigma Croci |
| M013 | isorhamnetin | 49.60 | 0.31 | Stigma Croci, Rhizoma Alpiniae Officinarum |
| M014 | quercetin | 46.43 | 0.28 | Stigma Croci, Syringa Oblata |
| M015 | crocetin | 35.30 | 0.26 | Stigma Croci |
| M016 | kaempferol | 41.88 | 0.24 | Stigma Croci, Syringa Oblata, Rhizoma Alpiniae Officinarum |
| M017 | safranal | 39.56 | 0.04 | Stigma Croci |
| M018 | picrocrocin_qt a | 33.71 | 0.04 | Stigma Croci |
| M019 | methyllinolenate | 46.15 | 0.18 | Stigma Croci |
| M020 | beta-sitosterol | 36.91 | 0.75 | Myristica Semena, Syringa oblata, Rhizoma Alpiniae Officinarum |
| M021 | galbacin | 61.00 | 0.53 | Myristica Semena |
| M022 | licarin B | 53.11 | 0.40 | Myristica Semena |
| M023 | cis-permethrin | 45.06 | 0.38 | Myristica Semena |
| M024 | saucernetindiol | 41.85 | 0.32 | Myristica Semena |
| M025 | isonectandrin B | 62.86 | 0.32 | Myristica Semena |
| M026 | threo-austrobailignan-5 | 49.49 | 0.32 | Myristica Semena |
| M027 | isoguaiacin | 48.78 | 0.31 | Myristica Semena |
| M028 | dihydroguaiaretic acid | 31.32 | 0.26 | Myristica Semena |
| M029 | macelignan | 23.60 | 0.32 | Myristica Semena |
| M030 | myristicin | 17.99 | 0.07 | Myristica Semena |
| M031 | (S)-stylopine | 51.15 | 0.85 | Semen Strychni |
| M032 | isostrychnine N-oxide (II) | 37.33 | 0.80 | Semen Strychni |
| M033 | isostrychnine N-oxide (I) | 35.45 | 0.80 | Semen Strychni |
| M034 | isobrucine | 33.58 | 0.80 | Semen Strychni |
| M035 | lokundjoside_qt ziziphin_qta | 32.82 | 0.76 | Semen Strychni |
| M036 | stigmasterol | 43.83 | 0.76 | Semen Strychni, Syringa Oblata |
| M037 | vomicine | 47.56 | 0.65 | Semen Strychni |
| M038 | ziziphin_qta | 66.95 | 0.62 | Semen Strychni |
| M039 | icaride A | 48.74 | 0.43 | Semen Strychni |
| M040 | brucine N-oxide | 52.63 | 0.38 | Semen Strychni |
| M041 | (2 R)-naringenin | 42.36 | 0.21 | Semen Strychni |
| M042 | brucine | 7.60 | 0.41 | Semen Strychni |
| M043 | 3-oxo-tirucallic, acid | 42.86 | 0.81 | Boswellia |
| M044 | alpha-boswellic acid | 39.32 | 0.75 | Boswellia |
| M045 | boswellic acid | 39.55 | 0.75 | Boswellia |
| M046 | tirucallol | 42.12 | 0.75 | Boswellia |
| M047 | 11-Keto-β-boswellic acid | 29.82 | 0.74 | Boswellia |
| M048 | o-acetyl-α-boswellic acid | 42.73 | 0.70 | Boswellia |
| M049 | acetyl-alpha-boswellic, acid | 42.73 | 0.70 | Boswellia |
| M050 | phyllocladene | 33.40 | 0.27 | Boswellia |
| M051 | incensole | 45.59 | 0.22 | Boswellia |
| M052 | strictosamide_qt a | 76.30 | 0.76 | Syringa Oblata |
| M053 | Di (2-ethylhexyl) phthalate | 43.59 | 0.35 | Syringa Oblata |
| M054 | eugenol | 56.24 | 0.04 | Syringa Oblata |
| M055 | curcumin | 4.37 | 0.41 | Rhizoma Alpiniae Officinarum |
| M056 | chrysin | 22.61 | 0.18 | Rhizoma Alpiniae Officinarum |
| M057 | sitosterol | 36.91 | 0.75 | Rhizoma Alpiniae Officinarum |
| M058 | clionasterol | 36.91 | 0.75 | Rhizoma Alpiniae Officinarum |
| M059 | (2 S,3 R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychroman-3-ol | 51.89 | 0.37 | Rhizoma Alpiniae Officinarum |
| M060 | medicarpin | 49.22 | 0.33 | Rhizoma Alpiniae Officinarum |
| M061 | butyl-2-ethylhexyl phthalate | 44.52 | 0.22 | Rhizoma Alpiniae Officinarum |
| M062 | 7-Methoxy-8-(2′-ethoxy-3′-hydroxy-3′-methybutyl)coumarin | 40.36 | 0.21 | Rhizoma Alpiniae Officinarum |
| M063 | galangin | 45.55 | 0.21 | Rhizoma Alpiniae Officinarum |
| M064 | 5-methoxy-1,7-diphenyl-3-heptanone | 68.29 | 0.20 | Rhizoma Alpiniae Officinarum |
| M065 | 1,7-diphenyl-5-hydroxy-3-heptanone | 61.90 | 0.18 | Rhizoma Alpiniae Officinarum |
| M066 | pinocembrin | 46.08 | 0.18 | Rhizoma Alpiniae Officinarum |
aAglycones of corresponding molecules.