SeMPI 2.0

Cluster scaffolds:

O OH

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
2-Hydroxymethylclavam 0 0.63 0.39 0.71 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CO)CN12 view 2-Hydroxymethylclavam O O OH N H
SCB2 34 0.46 0.25 0.49 1.0 Non detected. MIBiG Source CCCCCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB2 OH O O HO
SCB3 35 0.46 0.25 0.49 1.0 Non detected. MIBiG Source CCC(C)CCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB3 OH O O HO
2-hydroxyethylclavam 1 0.62 0.4 0.7 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam O O HO N H
terrein 2 0.59 0.3 0.7 1.0 Non detected. MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein O OH OH
Clavam-2-carboxylate 3 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
clavulanic acid 4 0.57 0.31 0.66 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
d-cycloserine 5 0.56 0.3 0.64 1.0 Non detected. MIBiG Source N[C@@H]1CONC1=O view d-cycloserine H2N O NH O
2-Formyloxymethylclavam 6 0.55 0.22 0.68 1.0 Non detected. MIBiG Source O=COC[C@H]1CN2C(=O)C[C@@H]2O1 view 2-Formyloxymethylclavam O O N O O H
cetoniacytone A 7 0.55 0.26 0.65 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
2-deoxystreptamine 8 0.54 0.26 0.63 1.0 Non detected. MIBiG Source NC1CC(N)C(O)C(O)C1O view 2-deoxystreptamine NH2 H2N HO OH OH
2,4-Diacetylphloroglucinol 9 0.53 0.21 0.65 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
asperlactone 10 0.52 0.27 0.59 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
thiolactomycin 11 0.52 0.26 0.59 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O view thiolactomycin S O OH
Fosfomycin 12 0.52 0.29 0.58 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+
lymphostinol 13 0.51 0.22 0.6 1.0 Non detected. MIBiG Source CC(=O)Nc1cc(N)c2c3c(cc(C(=O)CCO)nc13)C=N2 view lymphostinol O NH H2N O OH N N
Gliotoxin 14 0.5 0.21 0.6 1.0 Non detected. MIBiG Source CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3 view Gliotoxin N O OH N O OH S S H
neolymphostinol B 15 0.5 0.22 0.59 1.0 Non detected. MIBiG Source CCC(=O)Nc1cc(N)c2c3c(cc(C(=O)CCO)nc13)C=N2 view neolymphostinol B O NH H2N O OH N N
betaenone B 16 0.5 0.22 0.58 1.0 Non detected. 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
A-factor 17 0.5 0.26 0.56 1.0 Non detected. MIBiG Source CC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO view A-factor O O O HO
Tu 3010 18 0.5 0.24 0.56 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 19 0.5 0.24 0.56 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
flaviolin 20 0.49 0.22 0.57 1.0 Non detected. MIBiG Source O=C1C=C(O)c2c(O)cc(O)cc2C1=O view flaviolin O OH OH OH O
benzoxazinone DIMBOA 21 0.49 0.22 0.57 1.0 Non detected. MIBiG Source COc1ccc2c(c1)OC(O)C(=O)N2O view benzoxazinone DIMBOA O O OH O N OH
apotrichodiol 22 0.48 0.22 0.55 1.0 Non detected. 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
deoxysambucinol 23 0.48 0.21 0.55 1.0 Non detected. MIBiG Source CC1=CC23O[C@@H]4CC[C@@](C)([C@]4(CO)O2)[C@@]3(C)CC1 view deoxysambucinol O HO O H
Bicyclomycin 24 0.48 0.22 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
chloramphenicol 25 0.48 0.22 0.54 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
4-deoxygadusol 26 0.48 0.35 0.45 1.0 Non detected. MIBiG Source COC1=C(O)C[C@@](O)(CO)CC1=O view 4-deoxygadusol O OH HO HO O
botrydial 27 0.47 0.22 0.53 1.0 Non detected. MIBiG Source CC(=O)O[C@H]1C[C@@H](C)[C@H](C=O)[C@@]2(O)[C@@H]1C(C)(C)C[C@]2(C)C=O view botrydial O O O HO O H
deoxynivalenol 28 0.47 0.22 0.53 1.0 Non detected. 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
mycosporine glycine 29 0.47 0.27 0.49 1.0 Non detected. MIBiG Source COC1=C(NCC(=O)O)C[C@@](O)(CO)CC1=O view mycosporine glycine O NH O OH OH OH O
SCB1 30 0.47 0.26 0.49 1.0 Non detected. MIBiG Source CC(C)CCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB1 OH O O HO
Phosphinothricintripeptide 31 0.47 0.28 0.48 1.0 Non detected. MIBiG Source CP(=O)([O-])CCC([NH3+])C(=O)[O-] view Phosphinothricintripeptide P O O- NH3+ O O-
shanorellin 32 0.47 0.31 0.45 1.0 Non detected. MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin HO OH O O
itaconic acid 33 0.46 0.22 0.51 1.0 Non detected. MIBiG Source C=C(CC(=O)O)C(=O)O view itaconic acid O HO O HO
terreic acid 36 0.46 0.29 0.46 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
desosamine 37 0.46 0.28 0.46 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
desosamine 38 0.46 0.28 0.46 1.0 Non detected. MIBiG Source CC1CC(N(C)C)C(O)C(O)O1 view desosamine N OH OH O
thienamycin 39 0.45 0.23 0.48 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
ectoine 40 0.45 0.23 0.48 1.0 Non detected. MIBiG Source CC1=NCC[C@@H](C(=O)O)N1 view ectoine N O OH NH
tabtoxin 41 0.45 0.22 0.48 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
decarbamoylsaxitoxin 42 0.45 0.22 0.48 1.0 Non detected. MIBiG Source NC1=N[C@@]23[C@@H](N1)[C@H](CO)N=C(N)N2CCC3(O)O view decarbamoylsaxitoxin NH2 N NH HO N NH2 N OH OH H
2-methylisoborneol 43 0.45 0.26 0.45 1.0 Non detected. MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol OH
FR900098 44 0.45 0.34 0.39 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH
citrulline 45 0.44 0.24 0.46 1.0 Non detected. MIBiG Source NC(=O)NCCC[C@H](N)C(=O)O view citrulline H2N O NH NH2 O OH
delta-(L-alpha-aminoadipyl)-L-cysteine-D-valine 46 0.43 0.21 0.46 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-
Anatoxin-a 47 0.43 0.21 0.45 1.0 Non detected. MIBiG Source CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Anatoxin-a O NH H H
botryenalol 48 0.42 0.26 0.4 1.0 Non detected. 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
Xenocyloin B 49 0.41 0.21 0.41 1.0 Non detected. MIBiG Source CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin B O OH NH

© 2018 Pharmaceutical Bioinformatics