SeMPI 2.0

Cluster scaffolds:

H2N NH

1

OH HO

2

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
sisomicin 32 0.44 0.33 0.64 0.0 Cl:0/2 MIBiG Source CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O view sisomicin NH OH O OH O O NH2 NH2 H2N NH2 O OH
A-factor 33 0.44 0.34 0.62 0.0 Cl:0/2 MIBiG Source CC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO view A-factor O O O HO
17-deoxyaphidicolin 40 0.42 0.33 0.6 0.0 Cl:0/2 MIBiG Source C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@@]3(C)O view 17-deoxyaphidicolin HO OH OH H H H
brefeldin A 41 0.41 0.33 0.58 0.0 Cl:0/2 MIBiG Source C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C\C(=O)O1 view brefeldin A HO HO O O H H
cornexistin 42 0.4 0.33 0.56 0.0 Cl:0/2 MIBiG Source C/C=C1/CC2=C(C(=O)OC2=O)[C@@H](CCC)[C@H](O)C(=O)C[C@@H]1O view cornexistin O O O HO O OH
betaenone B 43 0.4 0.32 0.56 0.0 Cl:0/2 MIBiG Source CC[C@@H](C)[C@H]1[C@](C)(O)C(=O)[C@H]2C[C@](C)(O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO view betaenone B OH O OH O OH H H
Argimycin PV 6 0.52 0.5 0.67 0.0 Cl:0/2 MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCCC[C@]12O view Argimycin PV NH HO H
thienamycin 44 0.4 0.36 0.54 0.0 Cl:0/2 MIBiG Source C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCN)C[C@H]12 view thienamycin OH O N O HO S NH2 H
desosamine 18 0.48 0.41 0.65 0.0 Cl:0/2 MIBiG Source C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](O)O1 view desosamine N OH OH O
cetoniacytone A 45 0.4 0.38 0.51 0.0 Cl:0/2 MIBiG Source CC(=O)NC1=CC(=O)[C@]2(CO)O[C@@H]2[C@H]1O view cetoniacytone A O NH O OH O OH H
mycosporine glycine 46 0.4 0.4 0.49 0.0 Cl:0/2 MIBiG Source COC1=C(NCC(=O)O)C[C@@](O)(CO)CC1=O view mycosporine glycine O NH O OH OH OH O
2-deoxystreptamine 31 0.45 0.45 0.56 0.0 Cl:0/2 MIBiG Source NC1CC(N)C(O)C(O)C1O view 2-deoxystreptamine NH2 H2N HO OH OH
bactobolin 0 0.61 0.34 0.72 1.0 Cl:2/2 MIBiG Source C[C@H](N)C(=O)N[C@@H]1[C@H]2C(=C(O)C[C@@H](O)[C@@H]2O)C(=O)O[C@]1(C)C(Cl)Cl view bactobolin NH2 O NH HO OH OH O O Cl Cl H
Anatoxin-a 1 0.54 0.42 0.76 0.0 Cl:0/2 MIBiG Source CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Anatoxin-a O NH H H
tabtoxin 2 0.54 0.44 0.75 0.0 Cl:0/2 MIBiG Source C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC[C@]1(O)CNC1=O)C(=O)O view tabtoxin OH NH O NH2 OH NH O O OH
Argimycin PIX 3 0.53 0.52 0.67 0.0 Cl:0/2 MIBiG Source C/C=C/C=C/CCC1CCCCN1 view Argimycin PIX NH
istamycin 4 0.52 0.4 0.75 0.0 Cl:0/2 MIBiG Source CNC1C(OC)CC(N)C(OC2OC(CN)CCC2N)C1O view istamycin NH O NH2 O O NH2 NH2 OH
Homoanatoxin-a 5 0.52 0.4 0.73 0.0 Cl:0/2 MIBiG Source CCC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Homoanatoxin-a O NH H H
2-hydroxyethylclavam 7 0.51 0.41 0.71 0.0 Cl:0/2 MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam O O HO N H
Argimycin PIV 8 0.51 0.49 0.65 0.0 Cl:0/2 MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCC[C@@H](O)[C@]12O view Argimycin PIV NH OH HO H
shanorellin 9 0.5 0.39 0.71 0.0 Cl:0/2 MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin HO OH O O
Bicyclomycin 10 0.49 0.33 0.73 0.0 Cl:0/2 MIBiG Source C=C1CCO[C@@]2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@]1(O)NC2=O view Bicyclomycin O OH OH OH NH O OH NH O
depudecin 11 0.49 0.35 0.72 0.0 Cl:0/2 MIBiG Source C=C[C@@H](O)[C@@H]1O[C@H]1/C=C/C1O[C@H]1[C@@H](C)O view depudecin OH O O HO
Argimycin PVI 12 0.49 0.47 0.62 0.0 Cl:0/2 MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCCC[C@H]12 view Argimycin PVI NH H H
zwittermycin A 13 0.48 0.34 0.71 0.0 Cl:0/2 MIBiG Source NC(=O)NC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)C[C@H](O)[C@H](N)CO)C(N)=O view zwittermycin A NH2 O NH NH O OH OH NH2 OH OH NH2 OH NH2 O
spectinomycin 14 0.48 0.35 0.7 0.0 Cl:0/2 MIBiG Source CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12 view spectinomycin NH HO NH OH O O O OH O H H H
geosmin 15 0.48 0.37 0.69 0.0 Cl:0/2 MIBiG Source C[C@H]1CCC[C@@]2(C)CCCC[C@]12O view geosmin OH
SCB1 16 0.48 0.41 0.66 0.0 Cl:0/2 MIBiG Source CC(C)CCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB1 OH O O HO
SCB2 17 0.48 0.4 0.66 0.0 Cl:0/2 MIBiG Source CCCCCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB2 OH O O HO
desosamine 19 0.48 0.41 0.65 0.0 Cl:0/2 MIBiG Source CC1CC(N(C)C)C(O)C(O)O1 view desosamine N OH OH O
2-methylisoborneol 20 0.48 0.43 0.64 0.0 Cl:0/2 MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol OH
asperlactone 21 0.47 0.34 0.69 0.0 Cl:0/2 MIBiG Source C[C@@H]1O[C@H]1C1=C[C@H]([C@H](C)O)OC1=O view asperlactone O OH O O
gentamicin 22 0.47 0.35 0.67 0.0 Cl:0/2 MIBiG Source CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O view gentamicin NH OH O OH O O NH2 NH2 H2N NH2 O OH
terrein 23 0.47 0.4 0.64 0.0 Cl:0/2 MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein O OH OH
SCB3 24 0.47 0.39 0.64 0.0 Cl:0/2 MIBiG Source CCC(C)CCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB3 OH O O HO
cyclizidine 25 0.46 0.33 0.68 0.0 Cl:0/2 MIBiG Source CC(/C=C/C1CC1)=C\[C@@H]1[C@@H](O)[C@](C)(O)[C@@H]2[C@H]3O[C@H]3CCN21 view cyclizidine OH HO O N H H H
bacilysin 26 0.46 0.34 0.66 0.0 Cl:0/2 MIBiG Source C[C@H](N)C(=O)OC(=O)[C@@H](N)CC1CCC(=O)[C@@H]2O[C@H]12 view bacilysin NH2 O O O NH2 O O H H
apotrichodiol 27 0.46 0.39 0.63 0.0 Cl:0/2 MIBiG Source CC1=C[C@@H]2O[C@]3(CO)C[C@H](O)C[C@]3(C)[C@@]2(C)CC1 view apotrichodiol O HO HO H
Xenocoumacin II 28 0.46 0.4 0.62 0.0 Cl:0/2 MIBiG Source CC(C)CC(NC(=O)C(O)C(O)C1CCCN1)C1Cc2cccc(O)c2C(=O)O1 view Xenocoumacin II NH O OH OH NH OH O O
valclavam 29 0.45 0.35 0.64 0.0 Cl:0/2 MIBiG Source CC(C)C(N)C(=O)NC(C(=O)O)C(O)CC1CN2C(=O)CC2O1 view valclavam NH2 O NH O OH OH N O O
isotrichotriol 30 0.45 0.37 0.62 0.0 Cl:0/2 MIBiG Source CC1=CC(O)[C@@](C)([C@@]2(C)C[C@@H](O)[C@@H](O)C23CO3)CC1 view isotrichotriol OH OH OH O
xenolozoyenone 47 0.38 0.32 0.53 0.0 Cl:0/2 MIBiG Source CCCCCC/C=C/C=C/C=C/C(O)=C1\C(=O)CN(O)C1=O view xenolozoyenone OH O N HO O
sambucinol 34 0.44 0.37 0.61 0.0 Cl:0/2 MIBiG Source CC1=CC23OC4C(O)C[C@@](C)(C4(CO)O2)C3(C)CC1 view sambucinol O HO HO O
shinorine 35 0.43 0.33 0.62 0.0 Cl:0/2 MIBiG Source COC1=C(NCC(=O)O)C[C@@](O)(CO)C/C1=N\[C@@H](CO)C(=O)O view shinorine O NH O HO OH OH N OH O OH
deoxynivalenol 36 0.43 0.32 0.62 0.0 Cl:0/2 MIBiG Source CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O view deoxynivalenol O HO O OH OH O H H
2-Hydroxymethylclavam 37 0.43 0.34 0.61 0.0 Cl:0/2 MIBiG Source O=C1C[C@@H]2O[C@@H](CO)CN12 view 2-Hydroxymethylclavam O O OH N H
cyclooctatin 38 0.43 0.34 0.61 0.0 Cl:0/2 MIBiG Source CC(C)C1CCC2(C)CC3C(CO)CC(O)C3C(C)(O)C/C=C/12 view cyclooctatin HO OH HO
(+)-T-muurolol 39 0.42 0.33 0.6 0.0 Cl:0/2 MIBiG Source CC1=C[C@@H]2[C@@H](C(C)C)CC[C@@](C)(O)[C@@H]2CC1 view (+)-T-muurolol OH H H
4-deoxygadusol 48 0.38 0.39 0.47 0.0 Cl:0/2 MIBiG Source COC1=C(O)C[C@@](O)(CO)CC1=O view 4-deoxygadusol O OH HO HO O
FR900098 49 0.38 0.39 0.46 0.0 Cl:0/2 MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH

© 2018 Pharmaceutical Bioinformatics