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Table 2 SMILES codes for Rhazya stricta compounds

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

MOL ID Name SMILES code
M1 Akummidine COC(=O)C1(CO)C2CC3=C([NH]C4=C3C=CC=C4)C5CC1\C(CN25)=C/C
M2 Antirhine OCC(C=C)C1CCN2CCC3=C([NH]C4=C3C=CC=C4)C2C1
M3 3-Epi-antirhine OCC(C=C)C1CCN2CCC3=C([NH]C4=C3C=CC=C4)C2C1
M4 Aspidosespermidine CCC12CCCN3CCC4(C(CC1)NC5=C4C=CC=C5)C23
M5 Condylocarpine COC(=O)C1=C2NC3=CC=CC=C3C24CCN5CCC1\C(=C\C)C45
M6 Dihydrocorynantheol CCC1CN2CCC3=C([NH]C4=CC=CC=C34)C2CC1CCO
M7 Eburnamenine CCC12CCCN3CCC4=C(C13)[N](C=C2)C5=CC=CC=C45
M8 Eburnamine CCC12CCCN3CCC4C(C13)[N](C(O)C2)C5=CC=CC=C45
M9 Eburnamonine CCC12CCCN3CCC4=C(C13)[N](C(=O)C2)C5=CC=CC=C45
M10 Geissoschizine COC(=O)\C(=C/O)C\1CC2N(CCC3=C2[NH]C4=CC=CC=C34)CC1=C\C
M11 Isositsirikine COC(=O)C(CO)C\1CC2N(CCC3=C2[NH]C4=CC=CC=C34)CC1=C/C
M12 16-Epi-Z-isositsirikine COC(=O)C(CO)C\1CC2N(CCC3=C2[NH]C4=CC=CC=C34)CC1=C\C
M13 Leuconalm CCC12CCCN3C(=O)C=C(C4=CC=CC=C4NC(=O)CC1)C23O
M14 Rhazinliam CCC12CCC[N]3C=CC(=C13)C4=CC=CC=C4NC(=O)CC2
M15 Tetrahydrosecamine CCC1CCCN(CCC2=C([NH]C3=CC=CC=C23)C4(CCC(C(=O)OC)C5=C(CCN6CCCC(CC)C6)C7=C
C=CC=C7[N]45)C(=O)OC)C1
M16 Presecamine CCC1=CCCN(CCC2=C([NH]C3=CC=CC=C23)OC(=O)C4CCC(=C5N(C)C6=C C=CC=C6C45C
CN7CCC=C(CC)C7)C(=O)OC)C1
M17 Sewarine COC(=O)C1=C2NC3=C(C=C(O)C=C3)C24CCN5C\C(=C\C)C1CC45
M18 Stemmadenine C\C=C1/CN2CCC1C(C(=O)OCO)C3=C(CC2)C4=CC=CC=C4[N]3C
M19 Strictamine COC(=O)C1C\2CC3N(CCC14C3=NC5=CC=CC=C45)CC2=C\C
M20 Strictosamide OCC1OC(OC2OC=C3C(CC4N(CCC5=C4[NH]C6=CC=CC=C56)C3=O)C2C=C)C(O)C(O)C1O
M21 Strictosidine COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3NCCC4=C3[NH]C5=CC=CC=C45
M22 Taberonine CCC12CC(=C3NC4=CC=CC=C4C35CCN(CC=C1)C25)C(=O)OC
M23 Tetrahydrlstonine COC(=O)C1=COC(C)C2CN3CCC4=C([NH]C5=CC=CC=C45)C3CC12
M24 Vallesiachotamine COC(=O)C1=CN2CCC3=C([NH]C4=CC=CC=C34)C2CC1\C(=C/C)C=O
M25 Aspidospermoise CCC12CCCN3CCC4(C(CC1)N(C5OC(O)C(=O)C(O)C5O)C6=CC=CC=C46)C23
M26 Bhimbrine COC(=O)C(CO)C\1CC2N(CCC3=C2[NH]C4=C3C=CC=C4)CC1=C/C
M27 Bhimbrine N-oxide COC(=O)C(CO)C\1CC2C3=C(CC[N+]2([O-])CC1=C/C)C4=C([NH]3)C=CC=C4
M28 Rhazimine COC(=O)C12C(CC3(C=NC4=CC=CC=C34)C1=O)N5CCC2\C(C5)=C/C
M29 Rhazimanine COC(=O)C(CO)C\1CC2N(CCC3=C2[NH]C4=CC=CC=C34)CC1=C\C
M30 Rhazicine COC(=O)C12C(CC3(C(O)NC4=CC=CC=C34)C1=O)N5CCC2\C(C5)=C\C
M31 Leepacine COC(=O)C12C3CC4(C(NC5=CC=CC=C45)C6CC1\C(CN36)=C/C)C2=O
M32 2-Methoxy 1-2,dihydrorhazamine COC1NC2=CC=CC=C2C13CC4N5CCC(\C(C5)=C/C)C4(C(=O)OC)C3=O
M33 HR-1 C\C=C1\C[N+]2([O-])CCC3=C(C2CC1(O)COC(C)=O)[N](C)C4=CC=CC=C34
M34 Vincanicine COC1=CC=C2C(=C1)NC3=C(C=O)C\4CC5N(CCC235)CC4=C\C
M35 Rhazinaline COC(=O)C1(C=O)C\2CC3N(CCC14C3=NC5=CC=CC=C45)CC2=C/C
M36 Beta-sitosterol CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C
M37 Ursolic acid CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O
M38 Stigmasterol CCC(\C=C\C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C
M39 Olenaolic acid CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1)C(O)=O
M40 Rhazidigenine (rhazidine) CCC12CCCN(CCC3(O)C(=NC4=CC=CC=C34)CC1)C2
M41 N-methylleuconolam CCC12CCCN3C(=O)C=C(C4=CC=CC=C4N(C)C(=O)CC1)C23O
M42 (+)-Quebranchamine CCC12CCCN(CCC3=C(CC1)[NH]C4=CC=CC=C34)C2
M43 Polyneuridine COC(=O)C1(C=O)C2CC3=C([NH]C4=CC=CC=C34)C5CC1\C(CN25)=C\C
M44 (+)-Vincadiformine CCC12CCCN3CCC4(C13)C(=C(C2)C(=O)OC)NC5=CC=CC=C45
M45 (−)-Vincadiformine CCC12CCCN3CCC4(C13)C(=C(C2)C(=O)OC)NC5=CC=CC=C45
M46 Secamine CCC1=CCCN(CCC2=C([NH]C3=C2C=CC=C3)C4(CCC(C(=O)OC)C5=C (CCN6CCC=C(CC)
C6)C7=CC=CC=C7[N]45)C(=O)OC)C1
M47 Vincadine CCC12CCCN(CCC3=C([NH]C4=CC=CC=C34)C(C1)C(=O)OC)C2
M48 Bis-strictidine CCC1=C2C3CC4(CCN2CCC1)C5C=CC=CC5 N=C4C6CC7(CCN8CCCC(=C68)
CC)C3=NC9=C7C=CC=C9
M49 3,14-Dehydrorhazigine CCC1=CN(CCC1)CCC2C(=NC3=C2C=CC=C3)C4CCC(=C5NC6=C(C=CC=C6) C45C
CN7CC(=CC=C7)CC)C(=O)OC
M50 16-Hydrorhazisidine CCC1=CCCN(CCC2=C3C(CC(C(O)[N]3C4=C2C=CC=C4)C5=C(CCN6CCCC(=C6)CC)
C7=C([NH]5)C=CC=C7)C(=O)OC)C1
M51 Rhazisidine CCC1=CCCN(CCC2=C3C(CC4C([N]3C5=C2C=CC=C5)C6=C(CC)C=C CN6C
CC7=C4[NH]C8=C7C=CC=C8)C(=O)OC)C1
M52 Isorhazicine COC(=O)C12C(CC3(C(O)NC4=C3C=CC=C4)C1=O)N5CCC2\C(C5)=C\C
M53 Rhazigine CCC1=CCCN(CCC2=C([NH]C3=C2C=CC=C3)C4CCC(=C5NC6=C(C=CC=C6) C45C
CN7CCC=C(CC)C7)C(=O)OC)C1
M54 Strictisidine COC(=O)C12C3CC4(C1=O)C(=NC5=C4C=CC=C5)C6CC2\C(CN36)=C\C
M55 Strictamine-N-oxide COC(=O)C1C\2CC3C4=NC5=CC=CC=C5C14CC[N +]3([O-])CC2=C/C
M56 Strictigine CCC1=C2CCN(CCC23C(=NC4=CC=CC=C34)C=C)C1
M57 Strictine COC(=O)C1C2CC3 N(CCC4=C3[N]1C5=CC=CC=C45)C=C2C(C)=O
M58 Stricticine COC(=O)C1=C2NC3=CC=CC=C3C24CCN5CC6(OC6C)C1CC45
M59 Strictalamine C\C=C1/CN2CCC34C(C=O)C1CC2C3=NC5=CC=CC=C45
M60 1,2-Dehydroaspidospermine CCC12CCCN3CCC4(C13)C(=NC5=CC=CC=C45)CC2
M61 Tetrahydrosecodine CCC1CCCN(CCC2=C([NH]C3=CC=CC=C23)C(C)C(=O)OC)C1
M62 Dihydrosecodine CCC1=CCCN(CCC2=C([NH]C3=CC=CC=C23)C(C)C(=O)OC)C1
M63 Dihydrosecamine CCC1CCCN(CCC2=C([NH]C3=C2C=CC=C3)C4(CCC(C(=O)OC)C5=C (CCN6CC
C=C(CC)C6)C7=CC=CC=C7[N]45)C(=O)OC)C1
M64 Dihydropresecamine CCC1CCCN(CCC2=C([NH]C3=CC=CC=C23)OC(=O)C4CCC(=C5 N© C6=CC=C
C=C6C45CCN7CCC=C(CC)C7)C(=O)OC)C1
M65 Tetrahydropresecamine CCC1CCCN(CCC2=C([NH]C3=CC=CC=C23)OC(=O)C4CCC(=C5 N© C6=CC=C
C=C6C45CCN7CCCC(CC)C7)C(=O)OC)C1
M66 Rhazinol C\C=C1\CN2CCC34C(CO)C1CC2C3=NC5=CC=CC=C45
M67 Rhazimol COC(=O)C1(CO)C\2CC3N(CCC14C3=NC5=CC=CC=C45)CC2=C/C
M68 Rhazidigenine-N-oxide CCC12CCC[N+]([O-])(CCC3(O)C(=NC4=CC=CC=C34)CC1)C2
M69 (−)-16R,21R-Omethyleburmanine CCC12CCCN3CCC4=C(C13)[N](C(C2)OC)C5=CC=CC=C45
M70 Decarbomethoxy-15,20,16,17-tetrahydrosecodine CCC1CCCN(CCC2=C(CC)[NH]C3=CC=CC=C23)C1
M71 1,2-Dehydroaspidospermidine-N-oxide CCC12CCC[N+]3([O–])CCC4(C13)C(=NC5=CC=CC=C45)CC2
M72 Rhazizine COC(=O)C12OCN3C(O1)C4(CCN5C\C(=C\C)C2CC45)C6=CC=CC=C36
M73 15-Hydroxyvincadifformine CCC12CC(=C3NC4=CC=CC=C4C35CCN(CCC1O)C25)C(=O)OC
M74 Dihydroburnamenine CCC12CCCN3CCC4=C(C13)[N](CC2)C5=CC=CC=C45
M75 16s,16′-Decarboxytetrahydrosecamine CCC1CCCN(CCC2=C([NH]C3=C2C=CC=C3)C4CCC(C(=O)OC)C5=C
(CCN6CCCC(CC)C6)C7=C(C=CC=C7)[N]45)C1
M76 Nor-C-fluorocuraine C\C=C1\CN2CCC34C2CC1C(=C3NC5=CC=CC=C45)C=O
M77 Strictibine COC(=O)C1=CC=C2NC3=CC=CC=C3C12