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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