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Table 1 Information for candidate bioactive compounds retrieved in Xiaozheng decoction

From: Mechanisms of Xiaozheng decoction for anti-bladder cancer effects via affecting the GSK3β/β-catenin signaling pathways: a network pharmacology-directed experimental investigation

NO

Name

CAS number

MW

OB (%)

DL

Coix lacryma-jobi (Yiyiren)

 MOL1

Sitosterol alpha1

474-40-8

426.8

43.28

0.78

 MOL2

Mandenol

544-35-4

308.56

42

0.19

 MOL3

(6Z,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

7683-64-9

410.8

33.55

0.42

 MOL4

[(2R)-2,3-dihydroxypropyl] (Z)-octadec-9-enoate

111-03-5

356.61

34.13

0.3

 MOL5

Sitosterol

83-46-5

414.79

36.91

0.75

 MOL6

Stigmasterol

83-48-7

412.77

43.83

0.76

 MOL7

2-Monoolein

3443-84-3

356.61

34.23

0.29

 MOL8

CLR

57-88-5

386.73

37.87

0.68

Astragalus membranaceus (Huangqi)

 MOL9

Mairin

472-15-1

456.78

55.38

0.78

 MOL10

Kumatakenin

3301-49-3

314.31

50.83

0.29

 MOL11

Hederagenin

465-99-6

414.79

36.91

0.75

 MOL12

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5-propan-2-yloctan-2-yl]

64997-52-0

428.82

36.23

0.78

 

-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

    

 MOL13

Isorhamnetin

480-19-3

316.28

49.6

0.31

 MOL14

3,9-di-o-methylnissolin

N/A

314.36

53.74

0.48

 MOL15

7-o-methylisomucronulatol

N/A

316.38

74.69

0.3

 MOL16

9,10-dimethoxypterocarpan-3-o-β-d-glucoside

94367-42-7

462.49

36.74

0.92

 MOL17

(6aR,11aR)-9,10-dimethoxy-6a,11a-dihydro-6H-benzofurano[3,2-c]chromen-3-ol

73340-41-7

300.33

64.26

0.42

 MOL18

Bifendate

73536-69-3

418.38

31.1

0.67

 MOL19

Formononetin

485-72-3

268.28

69.67

0.21

 MOL20

Calycosin

20575-57-9

284.28

47.75

0.24

 MOL21

Kaempferol

520-18-3

286.25

41.88

0.24

 MOL22

FA

59-30-3

441.45

68.96

0.71

 MOL23

Isomucronulatol-7,2ʹ-di-o-glucosiole

N/A

626.67

49.28

0.62

 MOL24

1,7-Dihydroxy-3,9-dimethoxy pterocarpene

N/A

314.31

39.05

0.48

 MOL25

Quercetin

117-39-5

302.25

46.43

0.28

Polygonatum sibiricum (Huangjing)

 MOL26

(2R)-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one

578-86-9

256.27

71.12

0.18

 MOL27

DFV

578-86-9

256.27

32.76

0.18

 MOL28

4ʹ,5-Dihydroxyflavone

6665-67-4

254.25

48.55

0.19

 MOL29

Baicalein

491-67-8

270.25

33.52

0.21

 MOL30

3ʹ-Methoxydaidzein

21913-98-4

284.28

48.57

0.24

 MOL5

Sitosterol

64997-52-0

414.79

36.91

0.75

 MOL31

Beta-sitosterol

83-46-5

414.79

36.91

0.75

 MOL32

( +)-Syringaresinol-o-beta-d-glucoside

7374-79-0

580.64

43.35

0.77

 MOL33

Diosgenin

512-04-9

414.69

80.88

0.81

Hedyotis diffusa (Baihuasheshecao)

 MOL34

Poriferasterol

481-16-3

412.77

43.83

0.76

 MOL35

2-methoxy-3-methyl-9,10-anthraquinone

17241-42-8

252.28

37.83

0.21

 MOL6

STIGMASTEROL

83-48-7

412.77

43.83

0.76

 MOL31

Beta-sitosterol

83-46-5

414.79

36.91

0.75

 MOL25

Quercetin

117-39-5

302.25

46.43

0.28

Polyporus umbellatus (Zhuling)

 MOL36

Polyporusterone G

141360-94-3

458.75

33.43

0.81

 MOL37

Cerevisterol

516-37-0

430.74

37.96

0.77

 MOL38

(22e,24r)-ergosta-7,22-dien-3-one

N/A

396.72

44.88

0.72

 MOL39

Ergosta-7,22-dien-3-one

N/A

396.72

44.88

0.72

 MOL40

Ergosta-5,7,22-trien-3-ol

N/A

396.72

46.18

0.72

 MOL41

Ergosta-7,22E-dien-3beta-ol

2465-11-4

398.74

43.51

0.72

 MOL42

Ergosta-7,22-diene-3β-ol

N/A

398.74

43.51

0.72

Curcuma phaeocaulis (Ezhu)

 MOL11

Hederagenin

465-99-6

414.79

36.91

0.75

 MOL43

Bisdemethoxycurcumin

24939-16-0

308.35

77.38

0.26

Rhizoma Bolbostemmae (Tubeimu)

 MOL44

Δ7,16,25,26-stigmastatrienol

N/A

410.75

46.21

0.76

 MOL45

Δ7,22,25-triene-3-ol

N/A

410.75

46.67

0.76

 MOL5

Sitosterol

64997-52-0

414.79

36.91

0.75

MOL31

Beta-sitosterol

83-46-5

414.79

36.91

0.75

  1. MW molecular weight, OB oral bioavailability, DL drug-likeness
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Chinese Medicine

ISSN: 1749-8546

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