SeMPI 2.0

Cluster scaffolds:

OH * O NH NH

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
salinosporamide A 0 0.57 0.4 0.67 0.67 Cl:1/2 MIBiG Source C[C@@]12OC(=O)[C@]1(C(O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl view salinosporamide A O O OH NH O Cl
2-hydroxyethylclavam 1 0.55 0.37 0.83 0.0 Cl:0/2 MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam O O HO N H
thienamycin 2 0.54 0.43 0.75 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
bactobolin 3 0.54 0.4 0.53 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
U-68204 44 0.31 0.4 0.32 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
2-Hydroxymethylclavam 4 0.53 0.36 0.79 0.0 Cl:0/2 MIBiG Source O=C1C[C@@H]2O[C@@H](CO)CN12 view 2-Hydroxymethylclavam O O OH N H
Argimycin PIX 5 0.53 0.48 0.7 0.0 Cl:0/2 MIBiG Source C/C=C/C=C/CCC1CCCCN1 view Argimycin PIX NH
Anatoxin-a 6 0.52 0.43 0.72 0.0 Cl:0/2 MIBiG Source CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Anatoxin-a O NH H H
Argimycin PIV 7 0.52 0.43 0.71 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
Argimycin PVI 8 0.52 0.47 0.69 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
Argimycin PV 9 0.52 0.48 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
tambromycin 10 0.51 0.36 0.58 0.67 Cl:1/2 MIBiG Source Cn1cc(C2=N[C@](C)(C(=O)N[C@H](C(=O)N[C@@](C)(CO)C(=O)O)[C@H]3CCCN3)CO2)c2c(O)cc(Cl)cc21 view tambromycin N N O NH O NH OH O OH NH O HO Cl
Homoanatoxin-a 11 0.5 0.41 0.69 0.0 Cl:0/2 MIBiG Source CCC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Homoanatoxin-a O NH H H
Bicyclomycin 12 0.49 0.36 0.71 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
valclavam 13 0.49 0.43 0.66 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
tabtoxin 14 0.48 0.5 0.58 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
delta-(L-alpha-aminoadipyl)-L-cysteine-D-valine 15 0.47 0.38 0.66 0.0 Cl:0/2 MIBiG Source CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] view delta-(L-alpha-aminoadipyl)-L-cysteine-D-valine NH O SH NH O NH3+ O O- O O-
lincomycin 16 0.46 0.35 0.65 0.0 Cl:0/2 MIBiG Source CCC[C@@H]1C[C@@H](C(=O)N[C@@H](C(C)O)C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 view lincomycin O NH OH O S OH OH HO N
isopenicillin N 17 0.46 0.35 0.65 0.0 Cl:0/2 MIBiG Source CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O)N2[C@H]1C(=O)O view isopenicillin N S NH O NH2 O OH O N O OH H
belactosin A 18 0.46 0.35 0.65 0.0 Cl:0/2 MIBiG Source CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@H](NC(=O)[C@H](C)N)C(=O)O view belactosin A O O O NH NH O NH2 O OH
Cinnabaramide 19 0.46 0.38 0.64 0.0 Cl:0/2 MIBiG Source CCCCCC[C@H]1C(=O)N[C@@]2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@@]12C view Cinnabaramide O NH OH O O
Xenocoumacin II 20 0.46 0.44 0.6 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
actinonin 21 0.44 0.35 0.62 0.0 Cl:0/2 MIBiG Source CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C view actinonin O NH OH O NH O N HO
vibrioferrin 22 0.44 0.36 0.6 0.0 Cl:0/2 MIBiG Source C[C@@H](C(=O)NCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O)N1C(=O)CC[C@@]1(O)C(=O)O view vibrioferrin O NH O OH OH O OH O HO N O HO O OH
belactosin C 23 0.44 0.39 0.58 0.0 Cl:0/2 MIBiG Source CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@H](C)N)C(=O)O view belactosin C O O O NH NH O H2N O OH
rhizocticin 24 0.42 0.34 0.58 0.0 Cl:0/2 MIBiG Source NC(N)=NCCCC(N)C(=O)NC(/C=C/CP(=O)(O)O)C(=O)O view rhizocticin H2N NH2 N NH2 O NH P O OH HO O HO
zwittermycin A 25 0.42 0.35 0.57 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
cycloheximide 26 0.42 0.41 0.54 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
cetoniacytone A 27 0.42 0.39 0.54 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
9-methylstreptimidone 28 0.41 0.39 0.53 0.0 Cl:0/2 MIBiG Source C/C=C\C(C)=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 view 9-methylstreptimidone O OH O NH O
FR900098 29 0.41 0.41 0.51 0.0 Cl:0/2 MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH
mycosporine glycine 30 0.38 0.37 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
coelimycin P1 31 0.37 0.35 0.48 0.0 Cl:0/2 MIBiG Source C/C=C/C(=O)/C1=C/C(=C2/C=CCCN2)SCC(NC(C)=O)C(=O)O1 view coelimycin P1 O NH S NH O O O
terrein 32 0.36 0.36 0.45 0.0 Cl:0/2 MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein O OH OH
asperlactone 33 0.34 0.38 0.4 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
2-methylisoborneol 34 0.34 0.44 0.34 0.0 Cl:0/2 MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol OH
SCB1 35 0.33 0.4 0.36 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
istamycin 36 0.32 0.36 0.38 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
shanorellin 37 0.32 0.36 0.37 0.0 Cl:0/2 MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin HO OH O O
thiolactomycin 38 0.32 0.37 0.36 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
SCB2 39 0.32 0.37 0.36 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
SCB3 40 0.32 0.38 0.35 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
geosmin 41 0.31 0.38 0.33 0.0 Cl:0/2 MIBiG Source C[C@H]1CCC[C@@]2(C)CCCC[C@]12O view geosmin OH
A-factor 42 0.31 0.38 0.33 0.0 Cl:0/2 MIBiG Source CC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO view A-factor O O O HO
Tu 3010 43 0.31 0.4 0.32 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
(+)-T-muurolol 45 0.28 0.35 0.3 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
fumagillol 46 0.28 0.35 0.3 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
coronafacic acid 47 0.27 0.36 0.27 0.0 Cl:0/2 MIBiG Source CC[C@H]1C=C(C(=O)O)[C@H]2CCC(=O)[C@H]2C1 view coronafacic acid O OH O H H
botryenalol 48 0.27 0.35 0.27 0.0 Cl:0/2 MIBiG Source CC(=O)O[C@H]1C[C@@H](C)C(C=O)=C2[C@@H]1C(C)(C)C[C@]2(C)CO view botryenalol O O O HO H
albaflavenone 49 0.26 0.34 0.26 0.0 Cl:0/2 MIBiG Source CC1=C2C(=O)C[C@H](C)[C@]23CC[C@@H](C3)C1(C)C view albaflavenone O H

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