| | Molecule ID | Molecule name | OB (%) | DL | 2D structure | Source | PubChem CID |
| | MOL001924 | Paeoniflorin | 53.87 | 0.79 | | Bai Shao (Radix Paeoniae Alba) | 442534 | | MOL000492 | Cianidanol | 54.83 | 0.24 | | Bai Shao | 9064 | | MOL002135 | Myricanone | 40.60 | 0.51 | | Chuan Xiong (Rhizoma Chuanxiong) | 161748 | | MOL001494 | Ethyl linoleate | 42.00 | 0.19 | | Chuan Xiong | 5282184 | | MOL003608 | O-acetylcolumbianetin | 60.04 | 0.26 | | Du Huo (Radix Angelicae Pubescentis) | 161409 | | MOL004780 | Angelicone | 30.99 | 0.19 | | Du Huo | 616303 | | MOL002773 | Beta-carotene | 37.18 | 0.58 | | Du Zhong (Cortex Eucommiae Ulmoidis) | 5280489 | | MOL009031 | Epiquinidine | 68.22 | 0.40 | | Du Zhong | 94175 | | MOL000296 | Hederagenin | 36.91 | 0.75 | | Fu Ling (Poria Cocos) | NA | | MOL000273 | 16alpha-Hydroxydehydrotrametenolic acid | 30.93 | 0.81 | | Fu Ling | 10743008 | | MOL004328 | Naringenin | 59.29 | 0.21 | | Gan Cao (Radix Glycyrrhizae) | 439246 | | MOL000354 | Isorhamnetin | 49.60 | 0.31 | | Gan Cao | 5281654 | | MOL000392 | Formononetin | 69.67 | 0.21 | | Gan Cao | 5280378 | | MOL002714 | Baicalein | 33.52 | 0.21 | | Niu Xi (Radix Achyranthis Bidentatae) | 5281605 | | MOL000785 | Palmatine | 64.60 | 0.65 | | Niu Xi | 19009 | | MOL005344 | Ginsenoside rh2 | 36.32 | 0.56 | | Ren Shen (Panax Ginseng) | 119307 | | MOL000787 | Fumarine | 59.26 | 0.83 | | Ren Shen | 4970 | | MOL001558 | Sesamin | 56.55 | 0.83 | | Xi Xin (Herba Asari) | 72307 | | MOL002962 | 3-O-Methylviolanone | 48.23 | 0.33 | | Xi Xin | 10019512 | | MOL011753 | 5-O-Methylvisamminol | 37.99 | 0.25 | | Fang Feng (Radix Saposhnikoviae) | 441970 | | MOL000011 | Cleomiscosin A | 68.83 | 0.66 | | Fang Feng | 442510 | | MOL000449 | Stigmasterol | 43.83 | 0.76 | | Dang Gui (Radix Angelicae Sinensis), Niu Xi, Ren Shen, Shu Di Huang | 5280794 | | MOL000359 | 3-Epi-beta-Sitosterol | 36.91 | 0.75 | | Bai Shao, Chuan Xiong, Fang Feng, Gan Cao, Qin Jiao, Sang Ji Sheng, Shu Di Huang (Radix Rehmanniae Preparata) | 12303645 | | MOL000098 | Quercetin | 46.43 | 0.28 | | Du Zhong, Gan Cao, Sang Ji Sheng (Herba Taxilli), Niu Xi | 5280343 | | MOL000358 | Beta-sitosterol | 36.91 | 0.75 | | Bai Shao, Dang Gui, Du Huo, Du Zhong, Fang Feng, Niu Xi, Qin Jiao, Ren Shen | 222284 | | MOL000422 | Kaempferol | 41.88 | 0.24 | | Bai Shao, Du Zhong, Gan Cao, Niu Xi, Ren Shen, Xi Xin | 5280863 | | MOL000173 | Wogonin | 30.68 | 0.23 | | Fang Feng, Niu Xi | 5281703 | | MOL000211 | Mairin | 55.38 | 0.78 | | Bai Shao, Du Zhong, Gan Cao | 64971 | | MOL001942 | Isoimperatorin | 45.46 | 0.23 | | Du Huo, Fang Feng | 68081 | | MOL001941 | Ammidin | 34.55 | 0.22 | | Du Huo, Fang Feng | 10212 |
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