Table 3: Information on candidate active compounds from CR, ASR, and ZR herbs.

NumberMolecule nameOB (%)DLPubChem CIDHerbs

MOL003Berberine36.860.782353CR
MOL005Coptisine30.670.8672322CR
MOL006Cryptopine78.740.7272616CR
MOL007Dihydrochelerythrine32.730.81485077CR
MOL008Dihydrosanguinarine59.310.86124069CR
MOL009Sanguinarine37.810.865154CR
MOL011(S)-Scoulerine32.280.54439654CR
MOL012Cavidine35.640.81193148CR
MOL014(R)-Canadine55.370.77443422CR
MOL016Tetrahydropalmatine73.940.6472301CR
MOL01(−)-Alpha-N-methylcanadine45.060.8N/ACR
MOL01Capaurine62.910.6994149CR
MOL02Clarkeanidine86.650.54127376CR
MOL02Corydaline65.840.68101301CR
MOL02Corydalmine52.50.59161665CR
MOL02Corydine37.160.5510153CR
MOL0218797-79-046.060.85177014CR
MOL02Corynoloxine38.120.6101324793CR
MOL02Methyl-[2-(3,4,6,7-tetramethoxy-1-phenanthryl)ethyl]amine61.150.4411462401CR
MOL02Dehydrocavidine38.990.8192043552CR
MOL03Dehydrocorybulbine46.970.63101879963CR
MOL03Dehydrocorydaline41.980.6834781CR
MOL03Dehydrocorydalmine43.90.593083983CR
MOL03Demethylcorydalmatine38.990.54N/ACR
MOL0313-Methyldehydrocorydalmine35.940.6325254728CR
MOL03(1S,8′R)-6,7-Dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7′-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8′-ol43.950.7221770852CR
MOL040Izoteolin39.530.51133323CR
MOL04Isocorybulbine40.180.6612310873CR
MOL04Leonticine45.790.2612314123CR
MOL0413-Methylpalmatrubine40.970.6312275616CR
MOL04N-Methyllaurotetanine41.620.566543699CR
MOL04Norglaucine30.350.56N/ACR
MOL05Pontevedrine30.280.7111047165CR
MOL05Pseudocoptisine38.970.8615520811CR
MOL0524240-05-953.750.83185559CR
MOL05Saulatine42.740.79185141CR
MOL057Stylopine48.250.85440583CR
MOL05Tetrahydrocorysamine34.170.8614315597CR
MOL05Tetrahydroprotopapaverine57.280.3340512630CR
MOL06ST05770131.870.566992288CR
MOL0612,3,9,10-Tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one76.770.7310362429CR
MOL065Palmatine64.60.6519009CR
MOL067Fumarine59.260.834970CR
MOL068Isocorypalmine35.770.5910220CR
MOL069Bicuculline69.670.8810237CR
MOL071C0936747.540.6912441CR
MOL072Quercetin46.430.285280343CR
MOL124Stigmasterol43.830.765280794ASR/CR
MOL1482,6-Di(phenyl)thiopyran-4-thione69.130.1511832833ASR
MOL2361-Monolinolein37.180.306436630ZR
MOL2396-Gingerol35.640.16442793ZR
MOL274[(1S)-3-[(E)-But-2-enyl]-2-methyl-4-oxo-1-cyclopent-2-enyl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate62.520.315315890ZR
MOL287Sexangularetin62.860.35281698ZR
MOL303Beta-sitosterol36.910.75222284ZR/ASR
MOL304Sitosterol36.910.7512303645ZR

Compounds only present in CR.