SeMPI 2.0

Cluster scaffolds:

O 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 17 0.5 0.19 0.6 1.0 Non detected. 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
9-methylstreptimidone 18 0.5 0.19 0.6 1.0 Non detected. 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
delta-(L-alpha-aminoadipyl)-L-cysteine-D-valine 19 0.5 0.19 0.6 1.0 Non detected. 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-
d-cycloserine 24 0.49 0.36 0.46 1.0 Non detected. MIBiG Source N[C@@H]1CONC1=O view d-cycloserine H2N O NH O
2-Hydroxymethylclavam 0 0.6 0.22 0.79 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CO)CN12 view 2-Hydroxymethylclavam O O OH N H
citrulline 1 0.6 0.33 0.7 1.0 Non detected. MIBiG Source NC(=O)NCCC[C@H](N)C(=O)O view citrulline H2N O NH NH2 O OH
valclavam 20 0.5 0.19 0.6 1.0 Non detected. 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
belactosin C 21 0.5 0.2 0.59 1.0 Non detected. 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
cystargolide B 22 0.49 0.19 0.59 1.0 Non detected. MIBiG Source CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1OC(=O)[C@H]1C(C)C)C(C)C)C(=O)O view cystargolide B NH O NH O O O O OH
FR900098 2 0.59 0.3 0.7 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH
2-hydroxyethylclavam 3 0.58 0.2 0.77 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam O O HO N H
Clavam-2-carboxylate 4 0.57 0.25 0.7 1.0 Non detected. MIBiG Source O=C(O)[C@H]1CN2C(=O)C[C@@H]2O1 view Clavam-2-carboxylate O OH N O O H
holomycin 5 0.54 0.21 0.67 1.0 Non detected. MIBiG Source CC(=O)Nc1c2sscc-2[nH]c1=O view holomycin O NH S S NH O
cichorine 6 0.54 0.23 0.66 1.0 Non detected. MIBiG Source COc1c(C)c(O)cc2c1CNC2=O view cichorine O OH NH O
clavulanic acid 23 0.49 0.21 0.58 1.0 Non detected. MIBiG Source O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 view clavulanic acid O OH HO O O N H
thiolutin 7 0.54 0.23 0.66 1.0 Non detected. MIBiG Source CC(=O)Nc1c2sscc-2n(C)c1=O view thiolutin O NH S S N O
Alanylclavam 8 0.53 0.21 0.66 1.0 Non detected. 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
biotin 9 0.52 0.2 0.64 1.0 Non detected. MIBiG Source O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 view biotin O OH S NH O NH H H
tabtoxin 10 0.52 0.25 0.61 1.0 Non detected. 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
thienamycin 11 0.51 0.2 0.62 1.0 Non detected. 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
indigoidine 12 0.51 0.19 0.62 1.0 Non detected. MIBiG Source NC1=C/C(=C2/C=C(N)C(=O)NC2=O)C(=O)NC1=O view indigoidine NH2 NH2 O NH O O NH O
cetoniacytone A 13 0.51 0.26 0.57 1.0 Non detected. 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
cycloheximide 14 0.5 0.2 0.61 1.0 Non detected. 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
haliamide 15 0.5 0.19 0.61 1.0 Non detected. MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide NH O
chloramphenicol 16 0.5 0.19 0.61 1.0 Non detected. MIBiG Source O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl view chloramphenicol O NH HO OH N+ O O- Cl Cl
Bicyclomycin 25 0.47 0.2 0.54 1.0 Non detected. 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
Anatoxin-a 26 0.47 0.21 0.53 1.0 Non detected. MIBiG Source CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Anatoxin-a O NH H H
fusaric acid 27 0.47 0.22 0.52 1.0 Non detected. MIBiG Source CCCCc1ccc(C(=O)O)nc1 view fusaric acid O OH N
ectoine 28 0.47 0.27 0.48 1.0 Non detected. MIBiG Source CC1=NCC[C@@H](C(=O)O)N1 view ectoine N O OH NH
desosamine 29 0.46 0.2 0.53 1.0 Non detected. MIBiG Source CC1CC(N(C)C)C(O)C(O)O1 view desosamine N OH OH O
Homoanatoxin-a 31 0.46 0.2 0.52 1.0 Non detected. MIBiG Source CCC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Homoanatoxin-a O NH H H
physostigmine 32 0.44 0.2 0.47 1.0 Non detected. MIBiG Source CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C view physostigmine NH O O N N H
3-methylarginine 33 0.43 0.2 0.45 1.0 Non detected. MIBiG Source CC(CC[NH+]=C(N)N)C([NH3+])C(=O)[O-] view 3-methylarginine NH+ H2N NH2 NH3+ O O-
2-amino-4-methoxy-trans-3-butenoic acid 34 0.43 0.26 0.42 1.0 Non detected. MIBiG Source CO/C=C/[C@H](N)C(=O)O view 2-amino-4-methoxy-trans-3-butenoic acid O NH2 O OH
Phosphinothricintripeptide 35 0.43 0.28 0.4 1.0 Non detected. MIBiG Source CP(=O)([O-])CCC([NH3+])C(=O)[O-] view Phosphinothricintripeptide P O O- NH3+ O O-
Tu 3010 36 0.38 0.21 0.35 1.0 Non detected. 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 37 0.38 0.21 0.35 1.0 Non detected. 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
itaconic acid 38 0.36 0.28 0.25 1.0 Non detected. MIBiG Source C=C(CC(=O)O)C(=O)O view itaconic acid O HO O HO
terrein 39 0.34 0.26 0.23 1.0 Non detected. MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein O OH OH
methylenomycin 40 0.34 0.29 0.22 1.0 Non detected. MIBiG Source C=C1C(=O)C2(C)OC2(C)C1C(=O)O view methylenomycin O O O OH
Fosfomycin 41 0.34 0.35 0.17 1.0 Non detected. MIBiG Source C[C@@H]1O[C@@H]1P(=O)([O-])[O-].[Na+].[Na+] view Fosfomycin O P O O- O- Na+ Na+
shanorellin 47 0.29 0.23 0.15 1.0 Non detected. MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin HO OH O O
(-)-Mellein 48 0.28 0.2 0.15 1.0 Non detected. MIBiG Source C[C@@H]1Cc2cccc(O)c2C(=O)O1 view (-)-Mellein OH O O
coronafacic acid 42 0.32 0.22 0.22 1.0 Non detected. 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
thiolactomycin 43 0.32 0.22 0.22 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O view thiolactomycin S O OH
2,4-Diacetylphloroglucinol 44 0.31 0.21 0.22 1.0 Non detected. MIBiG Source CC(=O)c1c(O)cc(O)c(C(C)=O)c1O view 2,4-Diacetylphloroglucinol O HO OH O OH
terreic acid 45 0.29 0.24 0.15 1.0 Non detected. MIBiG Source CC1=C(O)C(=O)[C@@H]2O[C@@H]2C1=O view terreic acid OH O O O H H
asperlactone 46 0.29 0.23 0.15 1.0 Non detected. MIBiG Source C[C@@H]1O[C@H]1C1=C[C@H]([C@H](C)O)OC1=O view asperlactone O OH O O
4-deoxygadusol 49 0.27 0.19 0.15 1.0 Non detected. MIBiG Source COC1=C(O)C[C@@](O)(CO)CC1=O view 4-deoxygadusol O OH HO HO O
desosamine 30 0.46 0.2 0.53 1.0 Non detected. MIBiG Source C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](O)O1 view desosamine N OH OH O

© 2018 Pharmaceutical Bioinformatics