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Table 5 Quikprop calculation (for physiochemical properties) of Rhazya stricta compounds

From: Cheminformatics studies to analyze the therapeutic potential of phytochemicals from Rhazya stricta

Title Name M.W HBD HBA QP logP QP logS QP logHERG QP Caco2 QP logBB %HOA PSA RO5v
M1 Akummidine 352.432 1 5 3.2 −3.5 −5.1 410.4 0.1 93 63 0
M2 Antirhine 296.411 2 4 3.1 −3.3 −5.6 583.1 0.1 95 40 0
M3 3-Epi-antirhine 296.411 2 4 3.1 −3.3 −5.6 583.1 0.1 95 40 0
M4 Aspidosespermidine 282.428 1 3 2.8 −1.9 −5.2 382.4 1.1 90 18 0
M5 Condylocarpine 322.406 0 3 4 −4.5 −5.5 735.5 0.4 100 48 0
M6 Dihydrocorynantheol 298.427 2 4 3.2 −3.6 −5.7 521.2 0.1 95 40 0
M7 Eburnamenine 278.396 0 2 4.1 −3.7 −5.2 2375.6 0.9 100 7 0
M8 Eburnamine 296.411 1 4 3.2 −3.1 −4.9 1159.1 0.5 100 27 0
M9 Eburnamonine 294.396 0 5 2.4 −2.1 −4.8 1051.6 0.6 95 32 0
M10 Geissoschizine 352.432 1 6 3 −4.4 −6.2 202.7 −0.4 86 79 0
M11 Isositsirikine 354.448 1 5 3.6 −3.9 −5.5 348.3 −0.1 94 68 0
M12 16-Epi-Z-isositsirikine 354.448 1 5 3.7 −4.6 −6.1 305.6 −0.2 93 71 0
M13 Leuconalm 326.394 2 6 2 −3.3 −3.7 600.6 −0.6 88 82 0
M14 Rhazinliam 294.396 1 3 4.1 −4.6 −4.2 3342.3 0.1 100 36 0
M15 Tetrahydrosecamine 680.929 0 7 8.5 −8.1 −8.1 198.9 0.2 92 75 2
M16 Presecamine 676.897 0 8 7.5 −5.7 −7.1 134.1 0 83 79 2
M17 Sewarine 338.405 1 4 3.3 −4.1 −5.3 305.7 0 91 69 0
M18 Stemmadenine 354.448 0 5 3.3 −3.4 −5.2 363.8 0 92 57 0
M19 Strictamine 322.406 0 6 2.4 −2.3 −4.7 624.1 0.4 91 47 0
M20 Strictosamide 498.532 5 15 0.6 −4 −5.9 94.5 −2.1 66 147 0
M21 Strictosidine 530.574 6 15 0.5 −2.6 −6.4 34.7 −1.7 19 164 3
M22 Taberonine 336.433 0 3 4 −4.1 −5.3 617.2 0.3 100 51 0
M23 Tetrahydrlstonine 352.432 1 6 3.2 −4.3 −6.1 573.5 0.3 95 59 0
M24 Vallesiachotamine 350.416 1 6 3.4 −5 −5.1 932 −0.6 100 81 0
M25 Aspidospermoise 428.527 3 12 0.2 −1.3 −5.9 16.8 −0.4 50 102 0
M26 Bhimbrine 354.448 1 5 3.6 −3.9 −5.5 370.7 −0.1 94 69 0
M27 Bhimbrine N-oxide 370.447 1 6 3.7 −3.2 −5.1 917.7 −0.7 100 79 0
M28 Rhazimine 350.416 0 8 2.4 −3.5 −6.7 333.6 0 86 67 0
M29 Rhazimanine 354.448 1 5 3.7 −4.6 −6.1 305.6 −0.2 93 71 0
M30 Rhazicine 368.432 0 7 1.6 −1 −5.5 56.9 0.3 68 88 0
M31 Leepacine 350.416 1 7 1.6 −1.7 −5.9 103.1 0.6 72 74 0
M32 2-Methoxy 1-2,dihydrorhazamine 382.458 0 8 1.8 −1.1 −5.7 113.2 0.6 74 72 0
M33 HR-1 370.447 1 6 3.8 −3.3 −5 1346.8 −0.5 100 70 0
M34 Vincanicine 322.406 0 4 3.1 −3.1 −4.7 454.4 0.2 93 62 0
M35 Rhazinaline 350.416 0 8 1.5 −1.3 −4.7 337 0.1 81 68 0
M36 beta-Sitosterol 414.713 1 2 7.5 −8.2 −4.4 4119.2 −0.2 100 21 1
M37 Ursolic acid 456.707 2 4 6.1 −6.8 −1.7 304.5 −0.4 94 60 1
M38 Stigmasterol 412.698 1 2 7.4 −8.1 −4.3 4119.2 −0.2 100 21 1
M39 Olenaolic acid 456.707 2 4 6.2 −7 −1.8 306 −0.4 95 60 1
M40 Rhazidigenine (rhazidine) 298.427 1 4 3.1 −3.1 −4.8 849.1 0.4 100 34 0
M41 N-methylleuconolam 340.421 1 7 2.4 −3.4 −3.8 1336.6 −0.3 100 66 0
M42 (+)-Quebranchamine 282.428 1 2 4.1 −4 −5 1678.5 0.7 100 15 0
M43 Polyneuridine 350.416 1 6 2.4 −3.1 −5 299.1 0 85 75 0
M44 (+)-Vincadiformine 338.449 0 3 4.1 −4.3 −5.2 655.8 0.3 100 49 0
M45 (−)-Vincadiformine 338.449 0 3 4.1 −4.3 −5.2 713 0.3 100 49 0
M46 Secamine 676.897 0 7 8.6 −8.3 −8.5 200.4 0.2 92 76 2
M47 Vincadine 340.464 0 3 4.6 −5.4 −6 637.6 0.2 100 46 0
M48 Bis-strictidine 560.824 2 3 7.9 −7.7 −5.8 1941.9 0.7 100 24 2
M51 Rhazisidine 614.829 1 5 8.8 −9.3 −7.6 1208.3 0.2 100 50 2
M52 Isorhazicine 368.432 0 7 1.6 −1.1 −5.7 49 0.2 66 88 0
M53 Rhazigine 618.861 1 5 8.9 −9.2 −8.6 153.6 0.1 92 65 2
M54 Strictisidine 348.401 0 8 1.5 −1.7 −5.1 270.9 0 79 74 0
M55 Strictamine-N-oxide 338.405 0 7 2.3 −0.9 −3.8 1371.3 −0.2 97 58 0
M56 Strictigine 278.396 0 4 3.1 −2.5 −4.7 1380.1 0.6 100 19 0
M57 Strictine 336.39 0 6 3.1 −3.3 −4.1 2156.2 −0.2 100 59 0
M58 Stricticine 338.405 0 5 2.9 −2.8 −4.9 836.2 0.5 96 65 0
M59 Strictalamine 292.38 0 6 1.6 −1.7 −4.7 602.9 0.4 86 50 0
M60 1,2-Dehydro-aspido-spermine 280.412 0 4 3.2 −2.7 −4.6 1558 0.7 100 15 0
M61 Tetrahydrosecodine 342.48 0 3 5 −5.1 −5.9 687.8 0 100 50 0
M62 Dihydrosecodine 340.464 0 3 5 −5.5 −6.5 632.6 −0.1 100 51 0
M63 Dihydrosecamine 678.913 0 7 8.6 −8 −8.1 214.4 0.2 93 75 2
M64 Dihydropresecamine 678.913 0 8 7.8 −6 −7 155.8 0.1 86 78 2
M65 Tetrahydropresecamine 680.929 0 8 7.8 −6.5 −7.3 144.9 0 85 80 2
M66 Rhazinol 294.396 1 5 1.2 −1.8 −4.6 581 0.3 83 40 0
M67 Rhazimol 352.432 0 6 2.4 −2 −4.8 572.5 0.2 90 60 0
M68 Rhazidigenine-N-oxide 314.427 1 5 3.1 −1.9 −4 1964.2 −0.2 100 46 0
M69 (−)-16R,21R-Omethyleburmanine 310.438 0 4 3.3 −3.3 −4.9 2470.6 −0.7 100 13 0
M70 Decarbomethoxy-15,20,16,17-tetrahydrosecodine 284.444 1 2 4.7 −4.6 −5.8 1672.7 0.5 100 18 0
M71 1,2-Dehydro-aspidospermidine-N-oxide 296.411 0 5 3.1 −1.2 −3.5 4109.3 0.2 100 29 0
M72 Rhazizine 368.432 0 7 2.5 −2.1 −4.5 1005.1 0.6 95 53 0
M73 15-Hydroxy-vincadifformine 354.448 1 5 3.2 −3.8 −5.3 302.4 −0.1 90 67 0
M74 Dihydroburnamenine 280.412 0 2 3.9 −3.6 −4.8 2470.6 0 100 5 0
M75 16s,16’-Decarboxy-tetrahydrosecamine 622.892 1 6 7.6 −6.1 −6.8 295.2 0.5 90 45 2
M76 Nor-C-fluorocuraine 292.38 0 3 2.8 −2.3 −3.8 512 0.4 92 52 0
M77 Strictibine 213.235 1 2 2.5 −3.3 −4.7 1789.3 −0.2 100 49 0
  1. MW molecular weight, HBD hydrogen bond donors, HBA hydrogen bond acceptors, QPlogP predicted octanol/water partition coefficient, QPlogS predicted aqueous solubility, QPlogHERG predicted IC50 value for blockage of HERG K+ channels, QPCaco2 predicted Caco-2 cell permeability, QPlogBB predicted brain/blood partition coefficient, %HOA percentage of human oral absorption, PSA polar surface area, RO5v number of violations of Lipinski’s Rule of Five