Table 2 The 63 bioactive compounds from HE, RC, RMO, RAS, CPC, and RA herbs and their corresponding molecular properties, OB and DL (20 of 63 bioactive compounds related to 34 significant pathway- or 12 gene- associated with menopause)
Phytochemical | MW | AlogP | Hdon | Hacc | OB (%) | DL | Herb |
|---|---|---|---|---|---|---|---|
1. DFV((2S)-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one)b | 256.27 | 2.57 | 2 | 4 | 32.76 | 0.18 | HE |
2. Delta7-dehydrosophoramine | 242.35 | 1.09 | 0 | 3 | 54.45 | 0.25 | CPC |
3. Alizarin-2-methylether | 254.25 | 2.53 | 1 | 4 | 32.81 | 0.21 | RMO |
4. 1-Hydroxy-3-methoxy-9,10-anthraquinone | 254.25 | 2.53 | 1 | 4 | 104.33 | 0.21 | RMO |
5. 1-Hydroxy-6-hydroxymethylanthracenequinone | 254.25 | 1.94 | 2 | 4 | 81.77 | 0.21 | RMO |
6. Skimmianin (4,7,8-trimethoxyfuro[2,3-b]quinoline) | 259.28 | 2.33 | 0 | 5 | 40.14 | 0.20 | CPC |
7. Magnograndiolide ((3aS,6R,6aR,9R,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one) | 266.37 | 1.18 | 2 | 4 | 63.71 | 0.19 | HE/CPC |
8. Coumaroyltyramine (cis-N-p-Coumaroyltyramine) | 283.35 | 2.88 | 3 | 4 | 112.9 | 0.20 | RA |
9. Kaempferol(3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one)b | 286.25 | 1.77 | 4 | 6 | 41.88 | 0.24 | HE/RA |
10. Luteolin(2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one)b | 286.25 | 2.07 | 4 | 6 | 36.16 | 0.25 | HE |
11. Rutaecarpine(Indolo(2′,3′:3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13-dihydro-(9CI))b | 287.34 | 3.36 | 1 | 3 | 40.30 | 0.60 | CPC |
12. 8-(3-methylbut-2-enyl)-2-phenyl-chromone | 290.38 | 4.99 | 0 | 2 | 48.54 | 0.25 | HE |
13. Dehydrotanshinone II A (1,6,6-trimethyl-7H-naphtho[5,6-g] [1] benzoxole-10,11-dione) | 292.35 | 4.22 | 0 | 3 | 43.76 | 0.40 | CPC |
14. Chryseriol(5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one)b | 300.28 | 2.32 | 3 | 6 | 35.85 | 0.27 | HE |
15. Phellopterin(4-methoxy-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one)b | 300.33 | 3.64 | 0 | 5 | 40.19 | 0.28 | CPC |
16. Cnidilin(9-methoxy-4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one)b | 300.33 | 3.64 | 0 | 5 | 32.69 | 0.28 | RAS |
17. Quercetin(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one)b | 302.25 | 1.50 | 5 | 7 | 46.43 | 0.28 | HE |
18. (Z)-3-(4-hydroxy-3-methoxy-phenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide | 313.38 | 2.86 | 3 | 5 | 118.35 | 0.26 | RA |
19. 1,6-dihydroxy-5-methoxy-2-(methoxymethyl)-9,10-anthraquinone | 314.31 | 2.06 | 2 | 6 | 104.54 | 0.34 | RMO |
20. Hippeastrine(Lycorenan-7-one, 5-hydroxy-1-methyl-9,10-(methylenebis(oxy))-, (5alpha)-) | 315.35 | 1.17 | 1 | 6 | 51.65 | 0.62 | RA |
21. Coptisine(6,7-dihydro-bis(1,3)benzodioxolo (5,6-a:4′,5′-g)quinolizinium) | 320.34 | 3.25 | 0 | 4 | 30.67 | 0.86 | CPC |
22. 1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1,3-diol | 320.37 | 1.69 | 4 | 6 | 52.31 | 0.22 | HE |
23. 2-Hydroxy-1,5-dimethoxy-6-(methoxymethyl)-9,10-anthraquinone | 328.34 | 2.31 | 1 | 6 | 95.85 | 0.37 | RMO |
24. 2-Hydroxy-1,8-dimethoxy-7-methoxymethylanthracenequinone | 328.34 | 2.31 | 1 | 6 | 112.30 | 0.37 | RMO |
25. Americanin Aa | 328.34 | 2.30 | 3 | 6 | 46.71 | 0.35 | RMO |
26. C-Homoerythrinan, 1,6-didehydro-3,15,16-trimethoxy-, (3.beta.) | 329.48 | 2.89 | 0 | 4 | 39.14 | 0.49 | HE |
27. 1,5,7-Trihydroxy-6-methoxy-2-methoxymethylanthracenequinone | 330.31 | 1.79 | 3 | 7 | 80.42 | 0.38 | RMO |
28. (2R,3S)-(+)-3′,5-Dihydroxy-4,7-dimethoxydihydroflavonol | 332.33 | 1.99 | 3 | 7 | 77.24 | 0.33 | RMO |
29. 2-Hydroxyethyl 5-hydroxy-2-(2-hydroxybenzoyl)-4-(hydroxymethyl)benzoate | 332.33 | 1.41 | 4 | 7 | 62.32 | 0.26 | RMO |
30. Chelerythrinea,b | 332.37 | 4.29 | 0 | 4 | 34.18 | 0.78 | CPC |
31. Woreninea | 334.37 | 3.73 | 0 | 4 | 45.83 | 0.87 | CPC |
32. Yinyanghuo C(2-(2,2-dimethylchromen-6-yl)-5,7-dihydroxychromen-4-one) | 336.36 | 3.39 | 2 | 5 | 45.67 | 0.50 | HE |
33. Berberinea,b | 336.39 | 3.45 | 0 | 4 | 36.86 | 0.78 | CPC |
34. Isocorypalmine ((13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H-Dibenzo[a,g]quinolizin-2-ol) | 341.44 | 3.35 | 1 | 5 | 35.77 | 0.59 | CPC |
35. Yinyanghuo E (5,7-dihydroxy-2-(8-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one) | 352.36 | 3.12 | 3 | 6 | 51.63 | 0.55 | HE |
36. Palmatine(Palmatine chloride is another name in TCMSP database)b | 352.44 | 3.65 | 0 | 4 | 64.6 | 0.65 | CPC |
37. Fumarine(7-methyl-6,8,9,16-tetrahydrobis[1, 3]benzodioxolo[4,5-c:5′,6′-g]azecin-15(7H)-one)b | 353.40 | 2.95 | 0 | 6 | 59.26 | 0.83 | CPC |
38. Cavidine(9-dimethoxy-6-methyl-6,6a,11,14-tetrahydro-8,12H-benzo(a)-1,3-benzodioxolo(4,5-g)quinolizine) | 353.45 | 3.72 | 0 | 5 | 35.64 | 0.81 | CPC |
39. 8-Isopentenyl-kaempferolb | 354.38 | 3.63 | 4 | 6 | 38.04 | 0.39 | HE |
40. Anhydroicaritin(3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one)b | 368.41 | 3.88 | 3 | 6 | 45.41 | 0.44 | HE/RA |
41. Suchilactonea | 368.41 | 3.73 | 0 | 6 | 57.52 | 0.56 | RAS |
42. 6-Hydroxy-11,12-dimethoxy-2,2-dimethyl-1,8-dioxo-2,3,4,8-tetrahydro-43.1H-isochromeno[3,4-h]isoquinolin-2-ium | 370.41 | 2.75 | 1 | 6 | 60.64 | 0.66 | HE |
43. Ohioensin-Aa | 372.39 | 3.57 | 3 | 5 | 38.13 | 0.76 | RMO |
44. Phellavin_qta | 374.42 | 2.51 | 5 | 7 | 35.86 | 0.44 | CPC |
45. Olivila | 376.44 | 1.68 | 4 | 7 | 62.23 | 0.41 | HE |
46. Jatrorrhizinea,b | 380.5 | 4.44 | 1 | 4 | 30.44 | 0.75 | CPC |
47. Stigmasterol((3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol)b | 412.77 | 7.64 | 1 | 1 | 43.83 | 0.76 | RC |
48. Diosgenin((3β,25R)-spirost-5-en-3-ol)b | 414.69 | 4.63 | 1 | 3 | 80.88 | 0.81 | RA |
49. ZINC03982454((3R,8S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol) | 414.79 | 8.08 | 1 | 1 | 36.91 | 0.76 | RC |
50. Beta-sitosterol(17-(5-Ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol)b | 414.79 | 8.08 | 1 | 1 | 36.91 | 0.75 | RC |
51. Timosaponin B III_qta | 416.71 | 4.77 | 2 | 3 | 35.26 | 0.87 | RA |
52. Anemarsaponin C_qta | 416.71 | 4.97 | 2 | 3 | 35.50 | 0.87 | RA |
53. Phyllanthin(4-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene) | 418.58 | 4.11 | 0 | 6 | 33.31 | 0.42 | RAS |
54. Yinyanghuo Aa | 420.49 | 4.20 | 3 | 6 | 56.96 | 0.77 | HE |
55. Cycloartenol (9beta,19-Cyclo-24-lanosten-3beta-ol)b | 426.80 | 7.55 | 1 | 1 | 38.69 | 0.78 | RC |
56. Anemarsaponin F_qta | 432.71 | 3.92 | 2 | 4 | 60.06 | 0.79 | RA |
57. Asperglaucide(aurantiamide acetate) | 444.57 | 4.02 | 2 | 6 | 58.02 | 0.52 | RA |
58. Anemarsaponin E_qta | 448.76 | 4.53 | 2 | 4 | 30.67 | 0.86 | RA |
59. Obacunonea,b | 454.56 | 2.68 | 0 | 7 | 43.29 | 0.77 | CPC |
60. Icariside A7((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(7-hydroxy-3,4,6-trimethoxyphenanthren-2-yl)oxyoxane-3,4,5-triol0 | 462.49 | 1.16 | 5 | 10 | 31.91 | 0.86 | HE |
61. Hispidonea | 472.78 | 4.46 | 2 | 4 | 36.18 | 0.83 | CPC |
62. Kihadanin Aa | 486.56 | 1.76 | 1 | 9 | 31.60 | 0.70 | CPC |
63. Isoprincepina | 494.53 | 2.52 | 5 | 9 | 49.12 | 0.77 | RMO |