SeMPI 2.0

Cluster scaffolds:

HO OH

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
asperlactone 2 0.62 0.3 0.77 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
2-deoxystreptamine 0 0.65 0.41 0.75 1.0 Non detected. MIBiG Source NC1CC(N)C(O)C(O)C1O view 2-deoxystreptamine NH2 H2N HO OH OH
desosamine 7 0.58 0.42 0.6 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
cyclizidine 8 0.56 0.25 0.68 1.0 Non detected. MIBiG Source CC(/C=C/C1CC1)=C\[C@@H]1[C@@H](O)[C@](C)(O)[C@@H]2[C@H]3O[C@H]3CCN21 view cyclizidine OH HO O N H H H
2-hydroxyethylclavam 1 0.63 0.35 0.74 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam O O HO N H
terrein 3 0.62 0.42 0.68 1.0 Non detected. MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein O OH OH
depudecin 4 0.61 0.31 0.74 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
cetoniacytone A 5 0.6 0.35 0.68 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
desosamine 6 0.58 0.42 0.6 1.0 Non detected. MIBiG Source CC1CC(N(C)C)C(O)C(O)O1 view desosamine N OH OH O
shanorellin 17 0.55 0.37 0.58 1.0 Non detected. MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin HO OH O O
tabtoxin 27 0.53 0.3 0.58 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
benzoxazinone DIMBOA 9 0.56 0.24 0.68 1.0 Non detected. MIBiG Source COc1ccc2c(c1)OC(O)C(=O)N2O view benzoxazinone DIMBOA O O OH O N OH
apotrichodiol 10 0.56 0.32 0.64 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
isotrichotriol 11 0.55 0.29 0.64 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
sambucinol 12 0.55 0.3 0.63 1.0 Non detected. MIBiG Source CC1=CC23OC4C(O)C[C@@](C)(C4(CO)O2)C3(C)CC1 view sambucinol O HO HO O
Bicyclomycin 13 0.55 0.29 0.63 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
SCB1 14 0.55 0.34 0.6 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
SCB2 15 0.55 0.33 0.6 1.0 Non detected. MIBiG Source CCCCCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB2 OH O O HO
terreic acid 26 0.53 0.27 0.6 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
4-deoxygadusol 16 0.55 0.37 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
deoxynivalenol 18 0.54 0.29 0.62 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
2-methylisoborneol 19 0.54 0.33 0.59 1.0 Non detected. MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol OH
SCB3 20 0.54 0.32 0.59 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
nivalenol 21 0.53 0.26 0.62 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
cyclooctatin 22 0.53 0.26 0.61 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
3-acetyldeoxynivalenol 23 0.53 0.26 0.61 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
17-deoxyaphidicolin 24 0.53 0.26 0.61 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
mycosporine glycine 25 0.53 0.29 0.6 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
aphidicolin 28 0.52 0.25 0.61 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(O)CO view aphidicolin HO OH OH OH H H H
bactobolin 29 0.52 0.25 0.61 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
citrinin 44 0.48 0.25 0.53 1.0 Non detected. MIBiG Source CC1=C2C(=CO[C@H](C)[C@H]2C)C(=O)C(=C(O)O)C1=O view citrinin O O OH OH O
brefeldin A 45 0.48 0.25 0.52 1.0 Non detected. MIBiG Source C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C\C(=O)O1 view brefeldin A HO HO O O H H
dihydroisoflavipucine 30 0.52 0.25 0.6 1.0 Non detected. MIBiG Source Cc1cc2c(c(=O)[nH]1)OC(C(O)CC(C)C)O2 view dihydroisoflavipucine O NH O OH O
Fosfomycin 31 0.52 0.28 0.59 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+
geosmin 32 0.52 0.27 0.58 1.0 Non detected. MIBiG Source C[C@H]1CCC[C@@]2(C)CCCC[C@]12O view geosmin OH
2-Hydroxymethylclavam 33 0.52 0.33 0.55 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CO)CN12 view 2-Hydroxymethylclavam O O OH N H
thienamycin 34 0.51 0.25 0.59 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
clavulanic acid 35 0.51 0.27 0.56 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
cornexistin 36 0.5 0.25 0.57 1.0 Non detected. MIBiG Source C/C=C1/CC2=C(C(=O)OC2=O)[C@@H](CCC)[C@H](O)C(=O)C[C@@H]1O view cornexistin O O O HO O OH
thiolactomycin 37 0.5 0.25 0.57 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O view thiolactomycin S O OH
ectoine 38 0.5 0.26 0.56 1.0 Non detected. MIBiG Source CC1=NCC[C@@H](C(=O)O)N1 view ectoine N O OH NH
Phosphinothricintripeptide 39 0.5 0.27 0.55 1.0 Non detected. MIBiG Source CP(=O)([O-])CCC([NH3+])C(=O)[O-] view Phosphinothricintripeptide P O O- NH3+ O O-
betaenone B 40 0.49 0.25 0.55 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 41 0.49 0.25 0.54 1.0 Non detected. MIBiG Source CC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO view A-factor O O O HO
decarbamoylsaxitoxin 42 0.49 0.26 0.53 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
Argimycin PIV 43 0.49 0.32 0.49 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
xenolozoyenone 46 0.47 0.24 0.51 1.0 Non detected. MIBiG Source CCCCCC/C=C/C=C/C=C/C(O)=C1\C(=O)CN(O)C1=O view xenolozoyenone OH O N HO O
Argimycin PV 47 0.46 0.24 0.5 1.0 Non detected. MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCCC[C@]12O view Argimycin PV NH HO H
Gliotoxin 48 0.45 0.27 0.45 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
FR900098 49 0.4 0.37 0.27 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH

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