SeMPI 2.0

Cluster scaffolds:

H2N NH

1

OH

2

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
istamycin 7 0.5 0.39 0.7 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
asperlactone 17 0.46 0.38 0.63 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
bactobolin 0 0.59 0.33 0.68 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 0.55 0.41 0.79 0.0 Cl:0/2 MIBiG Source CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Anatoxin-a O NH H H
Homoanatoxin-a 2 0.53 0.39 0.76 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 3 0.52 0.36 0.77 0.0 Cl:0/2 MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam O O HO N H
tabtoxin 4 0.52 0.4 0.73 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
desosamine 5 0.5 0.39 0.71 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
desosamine 6 0.5 0.39 0.71 0.0 Cl:0/2 MIBiG Source CC1CC(N(C)C)C(O)C(O)O1 view desosamine N OH OH O
Argimycin PIX 8 0.5 0.52 0.6 0.0 Cl:0/2 MIBiG Source C/C=C/C=C/CCC1CCCCN1 view Argimycin PIX NH
Argimycin PIV 9 0.49 0.46 0.64 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
geosmin 10 0.48 0.37 0.68 0.0 Cl:0/2 MIBiG Source C[C@H]1CCC[C@@]2(C)CCCC[C@]12O view geosmin OH
Argimycin PV 11 0.48 0.52 0.57 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
bacilysin 12 0.47 0.32 0.7 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
2-Hydroxymethylclavam 13 0.47 0.35 0.67 0.0 Cl:0/2 MIBiG Source O=C1C[C@@H]2O[C@@H](CO)CN12 view 2-Hydroxymethylclavam O O OH N H
terrein 14 0.47 0.38 0.65 0.0 Cl:0/2 MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein O OH OH
2-methylisoborneol 15 0.47 0.44 0.61 0.0 Cl:0/2 MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol OH
spectinomycin 16 0.46 0.32 0.68 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
2-deoxystreptamine 18 0.46 0.44 0.6 0.0 Cl:0/2 MIBiG Source NC1CC(N)C(O)C(O)C1O view 2-deoxystreptamine NH2 H2N HO OH OH
Argimycin PVI 19 0.46 0.48 0.55 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
SCB1 20 0.44 0.35 0.62 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
Xenocoumacin II 21 0.44 0.37 0.61 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
thienamycin 22 0.44 0.37 0.6 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
depudecin 23 0.43 0.3 0.64 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
gentamicin 24 0.43 0.31 0.63 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
methylenomycin 25 0.43 0.3 0.63 0.0 Cl:0/2 MIBiG Source C=C1C(=O)C2(C)OC2(C)C1C(=O)O view methylenomycin O O O OH
Alanylclavam 26 0.43 0.32 0.62 0.0 Cl:0/2 MIBiG Source N[C@@H](C[C@H]1CN2C(=O)C[C@@H]2O1)C(=O)O view Alanylclavam NH2 N O O O HO H
SCB2 27 0.43 0.32 0.62 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
2,5-dialkylresorcinols 28 0.43 0.31 0.62 0.0 Cl:0/2 MIBiG Source CC(C)CCCc1cc(O)c(C(C)C)c(O)c1 view 2,5-dialkylresorcinols OH OH
shanorellin 29 0.43 0.35 0.6 0.0 Cl:0/2 MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin HO OH O O
valclavam 30 0.43 0.35 0.59 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
fumagillol 31 0.42 0.32 0.61 0.0 Cl:0/2 MIBiG Source CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1O)CO2 view fumagillol O O OH O
cycloheximide 32 0.42 0.31 0.61 0.0 Cl:0/2 MIBiG Source C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1 view cycloheximide O OH O NH O
fortimicin 33 0.42 0.3 0.61 0.0 Cl:0/2 MIBiG Source CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H](C(C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN.O=S(=O)(O)O.O=S(=O)(O)O view fortimicin O HO NH2 O O H2N NH2 OH N O NH2 O S O OH OH O S O OH OH
SCB3 34 0.42 0.33 0.6 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
(+)-T-muurolol 35 0.42 0.34 0.58 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
A-factor 36 0.41 0.33 0.58 0.0 Cl:0/2 MIBiG Source CC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO view A-factor O O O HO
cetoniacytone A 37 0.4 0.31 0.56 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
apotrichodiol 38 0.4 0.33 0.55 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
mycosporine glycine 39 0.4 0.34 0.54 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
FR900098 40 0.4 0.41 0.5 0.0 Cl:0/2 MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH
terreic acid 41 0.39 0.3 0.55 0.0 Cl:0/2 MIBiG Source CC1=C(O)C(=O)[C@@H]2O[C@@H]2C1=O view terreic acid OH O O O H H
deoxysambucinol 42 0.39 0.3 0.55 0.0 Cl:0/2 MIBiG Source CC1=CC23O[C@@H]4CC[C@@](C)([C@]4(CO)O2)[C@@]3(C)CC1 view deoxysambucinol O HO O H
isotrichotriol 43 0.39 0.33 0.54 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
sambucinol 44 0.39 0.32 0.54 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
Tu 3010 45 0.39 0.33 0.53 0.0 Cl:0/2 MIBiG Source C=C/C(C)=C/[C@@]1(CC(N)=O)SC(=O)C(CC)=C1O view Tu 3010 H2N O S O OH
U-68204 46 0.39 0.33 0.53 0.0 Cl:0/2 MIBiG Source C=C/C(C)=C/[C@@]1(CC)SC(=O)C(CC(N)=O)=C1O view U-68204 S O NH2 O OH
4-deoxygadusol 47 0.39 0.35 0.52 0.0 Cl:0/2 MIBiG Source COC1=C(O)C[C@@](O)(CO)CC1=O view 4-deoxygadusol O OH HO HO O
beta-trans-bergamotene 48 0.37 0.3 0.52 0.0 Cl:0/2 MIBiG Source C=C1CC[C@H]2C[C@@H]1[C@]2(C)CCC=C(C)C view beta-trans-bergamotene H H
thiolactomycin 49 0.36 0.34 0.46 0.0 Cl:0/2 MIBiG Source C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O view thiolactomycin S O OH

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