| Number | Molecule name | OB | DL | Herb name |
| MOL001 | Beta-sitosterol | 36.91 | 0.75 | CS/STR | MOL002 | 16-Epi-isositsirikine | 49.52 | 0.59 | CS | MOL003 | Magnograndiolide | 63.71 | 0.19 | CS | MOL004 | Michelenolide | 47.54 | 0.25 | CS | MOL005 | Sinomenine | 46.09 | 0.53 | CS | MOL006 | Stepholidine | 33.11 | 0.54 | CS | MOL007 | CLR | 37.87 | 0.68 | BC | MOL008 | Methyl (4R)-4-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate | 32.32 | 0.76 | BC | MOL009 | Methyl desoxycholate | 34.63 | 0.73 | BC | MOL010 | Deoxycholic acid | 40.72 | 0.68 | BC | MOL011 | ZINC01280365 | 46.38 | 0.49 | BC | MOL012 | Sitosterol | 36.91 | 0.75 | CR | MOL013 | FA | 68.96 | 0.71 | CR/HMM | MOL014 | Mandenol | 42 | 0.19 | CR | MOL015 | Myricanone | 40.6 | 0.51 | CR | MOL016 | Perlolyrine | 65.95 | 0.27 | CR | MOL017 | Wallichilide | 42.31 | 0.71 | CR | MOL018 | N-Methylflindersine | 32.36 | 0.18 | STR | MOL019 | Hesperetin | 70.31 | 0.27 | STR | MOL020 | (3S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(2R,5S)-5-propan-2-yloctan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol | 36.23 | 0.78 | HMM | MOL021 | Quercetin | 46.43 | 0.28 | HMM | MOL022 | Mairin | 55.38 | 0.78 | HMM | MOL023 | Jaranol | 50.83 | 0.29 | HMM | MOL024 | Hederagenin | 36.91 | 0.75 | HMM | MOL025 | Isorhamnetin | 49.6 | 0.31 | HMM | MOL026 | 3,9-Di-O-methylnissolin | 53.74 | 0.48 | HMM | MOL027 | 7-O-Methylisomucronulatol | 74.69 | 0.3 | HMM | MOL028 | 9,10-Dimethoxypterocarpan-3-O-β-D-glucoside | 36.74 | 0.92 | HMM | MOL029 | (6aR,11aR)-9,10-Dimethoxy-6a,11a-dihydro-6H-benzofurano [3,2-c]chromen-3-ol | 64.26 | 0.42 | HMM | MOL030 | Bifendate | 31.1 | 0.67 | HMM | MOL031 | Formononetin | 69.67 | 0.21 | HMM | MOL032 | Calycosin | 47.75 | 0.24 | HMM | MOL033 | Kaempferol | 41.88 | 0.24 | HMM | MOL034 | Isomucronulatol-7,2′-di-O-glucosiole | 49.28 | 0.62 | HMM | MOL035 | 1,7-Dihydroxy-3,9-dimethoxy pterocarpene | 39.05 | 0.48 | HMM | MOL036 | Androst-4-ene-3,17-dione | — | — | MO | MOL037 | Testosterone | — | — | MO | MOL038 | 3,5-Dihydroxybenzoic acid | — | — | MO | MOL039 | Musennin | — | — | MO | MOL040 | 17-Beta-estradiol | — | — | MO | MOL041 | Allantoin | — | — | MO | MOL042 | 3-Methylcyclotridecan-1-one | — | — | MO | MOL043 | Muscopyridine | — | — | MO | MOL044 | 5-cis-Cyclopentadecen-1-one | — | — | MO | MOL045 | Decamine | — | — | MO | MOL046 | Musclide A1 | — | — | MO | MOL047 | Estragole | — | — | MO | MOL048 | Cyclotetradecan-1-one | — | — | MO | MOL049 | 3beta-Hydroxy-5alpha-androstan-17-one | — | — | MO | MOL050 | Alpha-estradiol | — | — | MO | MOL051 | Androsterone | — | — | MO | MOL052 | Cyclovirobuxine | — | — | MO | MOL053 | Cholesterol | — | — | MO | MOL054 | Muscone | — | — | MO | MOL055 | 2,6-Decamethylene pyridine | — | — | MO | MOL056 | 3alpha-Hydroxy-5alpha-androstan-17-one | — | — | MO | MOL057 | Muscol | — | — | MO | MOL058 | Normuscone | — | — | MO | MOL059 | 2,6-Nonamethylene pyridine | — | — | MO | MOL060 | 5-cis-Cyclotetradecen-1-one | — | — | MO |
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