Table 1.
The 56 compounds from Danshen, Wuweizi, and Yunzhi and their corresponding molecular properties, OB and Caco.
| Phytochemical | MW | AlogP | Hdon | Hacc | OB (%) | Caco-2 | Herb No. |
|---|---|---|---|---|---|---|---|
| Tanshiquinone B | 280.318 | 3.769 | 1 | 3 | DS1 | ||
| Miltirone | 282.41 | 4.73 | 0 | 2 | 38.76 | 1.23 | DS2 |
| Miltirone I | 312.36 | 3.353 | 1 | 4 | DS3 | ||
| Dehydromiltirone | 280.39 | 4.29 | 0 | 2 | 24.57 | 1.14 | DS5 |
| Neocryptotanshinone II | 270.35 | 3.61 | 1 | 3 | 39.46 | 0.76 | DS6 |
| Neotanshinone C | 252.265 | 3.061 | 1 | 3 | DS4 | ||
| Ferruginol | 286.452 | 6.004 | 1 | 1 | DS7 | ||
| Isotenulin | 306.354 | 1.804 | 0 | 5 | DS8 | ||
| Dihydrokaranone * | 218.37 | 4.17 | 0 | 1 | 28.86 | 1.39 | DS9 * |
| Salvinone | DS10 | ||||||
| Salviol * | 302.50 | 4.74 | 2 | 2 | 24.31 | 0.95 | DS11 * |
| Danshensu * | 198.19 | 0.71 | 4 | 5 | 36.91 | ‒0.27 | DS12 * |
| 1-Hydroxytaxinine A | 492.55 | 1.453 | 2 | 9 | DS13 | ||
| Cryptoxanthin * | 552.96 | 10.76 | 1 | 1 | 25.16 | 1.84 | DS14 * |
| Heteratisine | 391.50 | 0.454 | 2 | 6 | DS15 | ||
| Gamma-Sitosterol | 414.70 | 8.084 | 1 | 1 | DS16 | ||
| Isocucurbitacin D | 516.67 | 1.647 | 4 | 7 | DS17 | ||
| Ursolicacid * | 456.78 | 6.47 | 2 | 3 | 17.7 | 0.56 | DS18 * |
| Samaderin A | 330.33 | 0.054 | 1 | 6 | DS19 | ||
| Vitamin B2 * | 376.41 | 0.23 | 5 | 10 | 6.79 | −1.22 | YZ1 * |
| Carotene | YZ2 | ||||||
| Deoxyshikonin | 272.32 | 3.50 | 2 | 4 | 73.85 | 0.74 | WWZ1 |
| Nonylphenol | WWZ2 | ||||||
| (E)-9-Isopropyl-6-Methyl-5,9-Decadiene-2-One | 208.34 | 4.065 | 0 | 1 | WWZ3 | ||
| Epiguaipyridine | 215.37 | 3.95 | 0 | 1 | 36.98 | 1.66 | WWZ4 |
| Nootkatone | 218.37 | 3.61 | 0 | 1 | 33.04 | 1.36 | WWZ5 |
| 1-Methyl-4-Methylethenylcyclohexene | WWZ6 | ||||||
| Gamma-Selinene * | 204.39 | 4.95 | 0 | 0 | 22.58 | 1.84 | WWZ7 * |
| Beta-Chamigrene | 204.39 | 4.71 | 0 | 0 | 31.99 | 1.82 | WWZ8 |
| Clovene | 204.39 | 4.09 | 0 | 0 | 46.49 | 1.80 | WWZ9 |
| Thujopsene | 204.39 | 4.08 | 0 | 0 | 53.81 | 1.85 | WWZ10 |
| Beta-Bisabolene * | 204.39 | 5.33 | 0 | 0 | 29.59 | 1.88 | WWZ11 * |
| Beta-Pinene | 136.26 | 2.93 | 0 | 0 | 44.77 | 1.85 | WWZ12 |
| Beta-Sesquiphellandrene | 218.42 | 5.39 | 0 | 0 | 30.58 | 1.82 | WWZ13 |
| Myrcene * | 136.26 | 3.69 | 0 | 0 | 24.96 | 1.84 | WWZ14 * |
| Alpha-Limonene | 136.26 | 3.5 | 0 | 0 | 39.84 | 1.83 | WWZ15 |
| Epsilon-Cadinene * | 204.39 | 4.85 | 0 | 0 | 16.41 | 1.82 | WWZ16 * |
| D-Limonene | WWZ17 | ||||||
| Camphene | 136.26 | 2.93 | 0 | 0 | 34.98 | 1.81 | WWZ18 |
| Isolongifolene | 204.39 | 4.08 | 0 | 0 | 46.32 | 1.8 | WWZ19 |
| Longifolene | 204.39 | 4.18 | 0 | 0 | 39.49 | 1.83 | WWZ20 |
| Sesquicarene | WWZ21 | ||||||
| Clupanodonic Acid | 276.46 | 5.50 | 1 | 2 | 44.01 | 1.22 | WWZ22 |
| 1-(1,5-Dimethyl-4-Hexenyl)-4-Methyl Benzene | 208.38 | 5.775 | 0 | 0 | WWZ23 | ||
| Isolychnose * | 664.60 | −7.593 | 14 | 20 | WWZ24 * | ||
| Elemicin * | 208.28 | 2.79 | 0 | 3 | 21.94 | 1.41 | WWZ25 * |
| Terpinen-4-Ol | 154.28 | 2.55 | 1 | 1 | 81.41 | 1.36 | WWZ26 |
| Delta-Terpineol | 154.28 | 2.47 | 1 | 1 | 55.11 | 1.28 | WWZ27 |
| Linalool | 170.28 | 1.43 | 1 | 2 | 49.73 | 0.86 | WWZ28 |
| 3-Phenyldecane * | 218.42 | 6.22 | 0 | 0 | 4.73 | 1.89 | WWZ29 * |
| Phenyl-2-Propanone | 134.19 | 1.46 | 0 | 1 | 39.66 | 1.32 | WWZ30 |
| Phenylpropyl Alcohol | 136.21 | 2 | 1 | 1 | 36.57 | 1.18 | WWZ31 |
| Campherenol * | 222.41 | 3.80 | 1 | 1 | 18.25 | 1.35 | WWZ32 * |
| 1-Phenyl-1,3 Butanedion | 162.18 | 1.48 | 0 | 2 | WWZ33 | ||
| Longispinogenin * | 472.83 | 5.31 | 3 | 3 | 16.07 | 0.35 | WWZ34 * |
| Myricadiol * | 442.80 | 6.21 | 2 | 2 | 13.58 | 0.78 | WWZ35 * |
Note: * compound does not satisfy the screening criteria.