SeMPI 2.0

Cluster scaffolds:

NH2 OH HO

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
2-deoxystreptamine 0 0.69 0.45 0.8 1.0 Non detected. MIBiG Source NC1CC(N)C(O)C(O)C1O view 2-deoxystreptamine NH2 H2N HO OH OH
polyoxin 11 0.54 0.25 0.64 1.0 Non detected. MIBiG Source NC(C=O)[C@H]1O[C@@H](n2cc(C(=O)O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O view polyoxin NH2 O O N O OH O NH O OH HO
2-hydroxyethylclavam 1 0.64 0.32 0.78 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam O O HO N H
cetoniacytone A 2 0.62 0.3 0.76 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
benzoxazinone DIMBOA 3 0.57 0.23 0.71 1.0 Non detected. MIBiG Source COc1ccc2c(c1)OC(O)C(=O)N2O view benzoxazinone DIMBOA O O OH O N OH
toyocamycin 4 0.56 0.24 0.7 1.0 Non detected. MIBiG Source N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 view toyocamycin N N O HO HO OH N N NH2
sangivamycin 5 0.56 0.24 0.69 1.0 Non detected. MIBiG Source NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 view sangivamycin NH2 O N O HO HO OH N N NH2
asperlactone 6 0.56 0.24 0.68 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
terrein 7 0.56 0.35 0.61 1.0 Non detected. MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein O OH OH
clavulanic acid 8 0.55 0.25 0.67 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
depudecin 9 0.55 0.26 0.66 1.0 Non detected. 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
Bicyclomycin 10 0.55 0.26 0.65 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
SCB2 31 0.5 0.29 0.53 1.0 Non detected. MIBiG Source CCCCCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB2 OH O O HO
4-deoxygadusol 12 0.54 0.34 0.58 1.0 Non detected. MIBiG Source COC1=C(O)C[C@@](O)(CO)CC1=O view 4-deoxygadusol O OH HO HO O
spectinomycin 13 0.53 0.23 0.64 1.0 Non detected. 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
d-cycloserine 14 0.52 0.26 0.59 1.0 Non detected. MIBiG Source N[C@@H]1CONC1=O view d-cycloserine H2N O NH O
apotrichodiol 15 0.52 0.28 0.57 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
2-Hydroxymethylclavam 16 0.52 0.31 0.56 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CO)CN12 view 2-Hydroxymethylclavam O O OH N H
tabtoxin 17 0.52 0.31 0.56 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
Argimycin PIV 18 0.52 0.33 0.55 1.0 Non detected. MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCC[C@@H](O)[C@]12O view Argimycin PIV NH OH HO H
desosamine 19 0.52 0.36 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
desosamine 20 0.52 0.36 0.53 1.0 Non detected. MIBiG Source CC1CC(N(C)C)C(O)C(O)O1 view desosamine N OH OH O
ribostamycin 21 0.51 0.23 0.6 1.0 Non detected. MIBiG Source NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O view ribostamycin NH2 O O NH2 NH2 HO O O HO HO OH NH2 OH OH
tobramycin 22 0.51 0.22 0.6 1.0 Non detected. MIBiG Source NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O view tobramycin H2N O O NH2 H2N O O OH HO NH2 OH OH NH2 OH
zwittermycin A 23 0.51 0.26 0.57 1.0 Non detected. 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
mycosporine glycine 24 0.51 0.31 0.53 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
3-acetyldeoxynivalenol 25 0.5 0.23 0.58 1.0 Non detected. MIBiG Source CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@@H]1O[C@@H]1C=C(C)C(=O)[C@@H](O)[C@@]12CO view 3-acetyldeoxynivalenol O O O O O OH OH H H
decarbamoylsaxitoxin 26 0.5 0.25 0.57 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
sambucinol 27 0.5 0.26 0.56 1.0 Non detected. MIBiG Source CC1=CC23OC4C(O)C[C@@](C)(C4(CO)O2)C3(C)CC1 view sambucinol O HO HO O
Argimycin PV 28 0.5 0.26 0.56 1.0 Non detected. MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCCC[C@]12O view Argimycin PV NH HO H
isotrichotriol 29 0.5 0.25 0.56 1.0 Non detected. 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
SCB1 30 0.5 0.29 0.53 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
shanorellin 32 0.5 0.31 0.52 1.0 Non detected. MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin HO OH O O
chloramphenicol 33 0.49 0.22 0.56 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
deoxynivalenol 34 0.49 0.25 0.55 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
istamycin 35 0.49 0.24 0.55 1.0 Non detected. MIBiG Source CNC1C(OC)CC(N)C(OC2OC(CN)CCC2N)C1O view istamycin NH O NH2 O O NH2 NH2 OH
citrulline 36 0.49 0.25 0.54 1.0 Non detected. MIBiG Source NC(=O)NCCC[C@H](N)C(=O)O view citrulline H2N O NH NH2 O OH
2-methylisoborneol 37 0.49 0.27 0.53 1.0 Non detected. MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol OH
thienamycin 38 0.49 0.29 0.52 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
SCB3 39 0.49 0.28 0.52 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
cyclooctatin 40 0.48 0.23 0.54 1.0 Non detected. MIBiG Source CC(C)C1CCC2(C)CC3C(CO)CC(O)C3C(C)(O)C/C=C/12 view cyclooctatin HO OH HO
nivalenol 41 0.48 0.22 0.54 1.0 Non detected. MIBiG Source CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O view nivalenol O HO HO O OH OH O H H
17-deoxyaphidicolin 42 0.48 0.22 0.54 1.0 Non detected. 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
kasugamycin 43 0.48 0.24 0.53 1.0 Non detected. MIBiG Source CC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(N)CC1N=C(N)C(=O)O view kasugamycin O O OH HO HO OH OH NH2 N H2N O OH
bactobolin 44 0.47 0.26 0.49 1.0 Non detected. 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
2-amino-4-methoxy-trans-3-butenoic acid 45 0.47 0.27 0.48 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
Gliotoxin 46 0.46 0.24 0.5 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
shinorine 47 0.46 0.24 0.49 1.0 Non detected. 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
betaenone B 48 0.45 0.22 0.48 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
FR900098 49 0.45 0.3 0.42 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH

© 2018 Pharmaceutical Bioinformatics