Skip to main content

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)

From: Network pharmacological identification of active compounds and potential actions of Erxian decoction in alleviating menopause-related symptoms

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
  1. HE herba Epimedium Brevicornum, RC Rhizoma Curculiginis Orchioides, RMO Radix Morindae Officinalis, RAS Radix Angelicae Sinensis, CPC Cortex Phellodendri Chinensis, RA Rhizoma Anemarrhenae Asphodeloides.
  2. aIUPAC name were not provided in database.
  3. b20 EXD bioactive compounds related to 34 significant pathway- or 12 gene- associated with menopause.