Table 1 Potential active ingredients of CO
No | Mol ID | Molecule name | MW | AlogP | Hdon | Hacc |
|---|---|---|---|---|---|---|
1 | MOL000127 | Neral | 152.26 | 3.19 | 0 | 1 |
2 | MOL002031 | Toluene | 92.15 | 2.32 | 0 | 0 |
3 | MOL002202 | Tetramethylpyrazine | 136.22 | 0.66 | 0 | 2 |
4 | MOL002689 | 3,4,5-Trimethoxytoluene | 182.24 | 2.27 | 0 | 3 |
5 | MOL000396 | (+)-Syringaresinol | 418.48 | 2.1 | 2 | 8 |
6 | MOL003973 | Caffeine | 194.22 | − 0.1 | 0 | 5 |
7 | MOL004113 | (E)-6-Methyl-3,5-heptadien-2-one | 152.26 | 2.89 | 0 | 1 |
8 | MOL004114 | 3,2′,4′,6′-Tetrahydroxy-4,3′-dimethoxychalcone | 332.33 | 2.6 | 4 | 7 |
9 | MOL004119 | 5-METHYLFURFURAL | 110.12 | 1.13 | 0 | 2 |
10 | MOL004121 | 2,4,6-Trichloro-3-methoxy-5-methylphenol | 241.5 | 4.03 | 1 | 2 |
11 | MOL004127 | Curcumadiol | 238.41 | 2.56 | 2 | 2 |
12 | MOL004130 | TETRAMETHYLSUCCINAMIDE | 172.26 | -0.79 | 0 | 4 |
13 | MOL004132 | 1-Bromo-2-methoxynaphthalene | 237.1 | 3.47 | 0 | 1 |
14 | MOL004133 | Orcinol glucoside | 286.31 | − 0.12 | 5 | 7 |
15 | MOL004134 | Orcin | 124.15 | 1.78 | 2 | 2 |
16 | MOL004136 | Lycorine | 287.34 | 0.71 | 2 | 5 |
17 | MOL004137 | Yuccagenin | 430.69 | 3.67 | 2 | 4 |
18 | MOL004140 | 2,4-dichloro-5-methoxy-3-methylphenol | 207.06 | 3.36 | 1 | 2 |
19 | MOL004162 | Curculigenin A | 474.8 | 4.18 | 3 | 4 |
20 | MOL004163 | Curculigenin B | 476.82 | 4.36 | 4 | 4 |
21 | MOL004167 | 2,6-Dimethoxybenzoic acid | 182.19 | 1.4 | 1 | 4 |
22 | MOL004169 | 2-PROPYL-1-HEPTANOL | 158.32 | 3.57 | 1 | 1 |
23 | MOL004170 | DBQ | 220.34 | 3.13 | 0 | 2 |
24 | MOL000714 | Hyacinthin | 120.16 | 1.52 | 0 | 1 |
25 | MOL000718 | 3-Methoxyanisole | 138.18 | 1.8 | 0 | 2 |
26 | MOL003578 | Cycloartenol | 426.8 | 7.55 | 1 | 1 |
27 | MOL000358 | Beta-sitosterol | 414.79 | 8.08 | 1 | 1 |
28 | MOL000449 | Stigmasterol | 412.77 | 7.64 | 1 | 1 |
29 | MOL004126 | Curculigoside | 466.48 | 0.80 | 5 | 11 |