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Table 1 Details of the 18 bioactive ingredients in Drynariae Rhizoma

From: Development of software enabling Chinese medicine-based precision treatment for osteoporosis at the gene and pathway levels

MolID

Molecule name

MW

Hdon

Hacc

OB (%)

BBB

DL

FASA-

HL

MOL001040

(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

272.27

3

5

42.3633211422

− 0.47578

0.21141

86.98999786376953

16.830309

MOL001978

Aureusidin

286.25

4

6

53.4232125103

− 0.52899

0.24465

111.12999725341797

21.022156

MOL002914

Eriodyctiol (flavanone)

288.27

4

6

41.3504271334

− 0.66394

0.2436

107.22000122070312

15.87634

MOL000449

Stigmasterol

412.77

1

1

43.8298515785

1.00045

0.75665

20.229999542236328

5.574595

MOL000358

Beta-sitosterol

414.79

1

1

36.9139058327

0.98588

0.75123

20.229999542236328

5.355491

MOL000422

Kaempferol

286.25

4

6

41.8822495352

− 0.55335

0.24066

111.12999725341797

14.743371

MOL004328

Naringenin

272.27

3

5

59.2938977347

− 0.37053

0.21128

86.98999786376953

16.976509

MOL000492

(+)-catechin

290.29

5

6

54.8264340523

− 0.72733

0.24164

110.37999725341797

0.609577

MOL005190

Eriodictyol

288.27

4

6

71.7926526045

− 0.54374

0.24372

107.22000122070312

15.81224

MOL000569

Digallate

322.24

6

9

61.8486180263

− 1.51806

0.25635

164.75

5.293312

MOL000006

Luteolin

286.25

4

6

36.1626293429

− 0.84349

0.24552

111.12999725341797

15.944492

MOL009061

22-Stigmasten-3-one

412.77

0

1

39.2536458582

1.28573

0.76134

17.06999969482422

4.628843

MOL009063

Cyclolaudenol acetate

482.87

0

2

41.6600704468

1.09348

0.78843

26.299999237060547

6.452029

MOL009075

Cycloartenone

424.78

0

1

40.5704663624

1.35192

0.7861

17.06999969482422

5.119279

MOL009076

Cyclolaudenol

440.83

1

1

39.0454111203

1.12385

0.78913

20.229999542236328

5.475195

MOL009078

Davallioside A_qt

373.39

6

8

62.6541727238

− 1.38824

0.50978

139.47999572753906

0.653298

MOL009087

Marioside_qt

296.4

1

5

70.7929483518

− 0.52681

0.19008

72.83000183105469

5.100967

MOL009091

Xanthogalenol

354.43

3

5

41.08185071

− 0.19032

0.31972

86.98999786

16.679284

  1. MolID the ID number of bioactive ingredients in Drynariae Rhizoma; Molecule name the name of bioactive ingredient in Drynariae Rhizoma; MW molecular weight; Hdon hydrogen donor; Hacc hydrogen acceptor; OB oral bioavailability; BBB blood–brain barrier; DL drug-likeness; FASA fractional water accessible surface area of all atoms with negative partial charge; HL half-life
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Chinese Medicine

ISSN: 1749-8546

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