SeMPI 2.0

Cluster scaffolds:

O N O NH O N O NH SH

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
emericellamide A 14 0.63 0.48 0.65 1.0 Non detected. MIBiG Source CCCCCC[C@H](C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]1C view emericellamide A O O NH O NH O NH O NH O NH O
syringolin A 15 0.62 0.48 0.63 1.0 Non detected. MIBiG Source CC(C)C1/C=C\C(=O)NCC/C=C\C(NC(=O)C(NC(=O)NC(C(=O)O)C(C)C)C(C)C)C(=O)N1 view syringolin A O NH NH O NH O NH O OH O NH
emericellamide B 16 0.62 0.47 0.63 1.0 Non detected. MIBiG Source CCCCCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]1C view emericellamide B O O NH O NH O NH O NH O NH O
Rhabdopeptide 1 3 0.74 0.59 0.78 1.0 Non detected. MIBiG Source CN[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C view Rhabdopeptide 1 NH O N O NH O N O NH
epoxomicin 4 0.72 0.57 0.77 1.0 Non detected. MIBiG Source CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O view epoxomicin NH O N O O NH O NH O O HO
actinonin 5 0.71 0.62 0.7 1.0 Non detected. 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
Rhabdopeptide 2 6 0.69 0.49 0.77 1.0 Non detected. MIBiG Source CN[C@@H](C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C(=O)N(C)[C@@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C view Rhabdopeptide 2 NH O N O N O N O NH
apicidin 7 0.69 0.49 0.76 1.0 Non detected. MIBiG Source CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O view apicidin O NH O N O NH O N O NH O H
Rhabdopeptide 3 8 0.69 0.53 0.73 1.0 Non detected. MIBiG Source CN[C@H](CC(C)C)C(=O)N(C)[C@@H](C(=O)N[C@@H](C(=O)N(C)[C@@H](C(=O)N(C)[C@@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C)C(C)C view Rhabdopeptide 3 NH O N O NH O N O N O NH
cystargolide B 9 0.68 0.5 0.73 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
cystargolide A 10 0.68 0.52 0.71 1.0 Non detected. MIBiG Source CC[C@@H](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 A NH O NH O O O O OH
Cyclotine 11 0.67 0.51 0.71 1.0 Non detected. MIBiG Source CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view Cyclotine NH O N O OH NH O NH O OH NH O H
Aeruginosin 98-B 12 0.65 0.51 0.67 1.0 Non detected. MIBiG Source CC[C@@H](C)[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1[C@H](C(=O)NCCCCN=C(N)N)C[C@@H]2CC[C@@H](OS(=O)(=O)O)C[C@@H]21 view Aeruginosin 98-B NH O OH OH O N O NH N H2N NH2 O S O O OH H H
patellin 2 13 0.64 0.48 0.67 1.0 Non detected. MIBiG Source C=CC(C)(C)OC(C)[C@@H]1NC(=O)[C@H]2CSC(=N2)[C@H](CC(C)C)NC(=O)[C@H](C(C)OC(C)(C)C=C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O view patellin 2 O NH O S N NH O O NH O N O NH O H H
destruxin 0 0.79 0.67 0.82 1.0 Non detected. MIBiG Source C=CCC1OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)CC)NC(=O)C2CCCN2C1=O view destruxin O O NH O N O N O NH O N O
Xenotetrapeptide 1 0.77 0.52 0.9 1.0 Non detected. MIBiG Source CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC1=O view Xenotetrapeptide NH O NH O NH O NH O
HC-toxin 2 0.74 0.56 0.81 1.0 Non detected. MIBiG Source C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@@H](C)NC1=O view HC-toxin NH O N O O O NH O NH O H
eponemycin 17 0.62 0.55 0.58 1.0 Non detected. MIBiG Source C=C(C)C[C@H](NC(=O)C(CO)NC(=O)CCCCC(C)C)C(=O)[C@@]1(CO)CO1 view eponemycin NH O OH NH O O OH O
Matlystatin A 18 0.61 0.54 0.57 1.0 Non detected. MIBiG Source CCCCCC(CC(=O)NO)C(=O)N1NCCCC1C(=O)NC(C(=O)CCSCC(NC(C)=O)C(=O)O)C(C)CC view Matlystatin A O NH HO O N NH O NH O S NH O O OH
(R)-N1-((S)-5-oxohexan-2-yl)-2-tetradecanamidosuccinamide 19 0.58 0.48 0.55 1.0 Non detected. MIBiG Source CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(C)=O view (R)-N1-((S)-5-oxohexan-2-yl)-2-tetradecanamidosuccinamide O NH NH2 O O NH O
ucs1025a 20 0.56 0.48 0.51 1.0 Non detected. MIBiG Source C[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1C(=O)[C@@H]1C(=O)N2CC[C@H]3C(=O)O[C@@H]1[C@]32O view ucs1025a O O N O O OH H H H H
coronatine 21 0.55 0.46 0.51 1.0 Non detected. MIBiG Source CC[C@H]1C[C@@]1(NC(=O)C1=C[C@H](CC)C[C@@H]2C(=O)CC[C@H]12)C(=O)O view coronatine NH O O O OH H H
Rakicidin D 22 0.55 0.53 0.46 1.0 Non detected. MIBiG Source C=C1/C=C\C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)OC([C@H](C)CCCCCC)[C@H](C)C(=O)N1 view Rakicidin D O N O NH HO NH2 O O O O NH
belactosin A 23 0.54 0.47 0.47 1.0 Non detected. 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 24 0.54 0.47 0.47 1.0 Non detected. 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
Rakicidin A 25 0.52 0.49 0.42 1.0 Non detected. MIBiG Source C=C1/C=C\C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)OC([C@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 view Rakicidin A O N O NH HO NH2 O O O O NH
Rakicidin B 26 0.51 0.48 0.41 1.0 Non detected. MIBiG Source C=C1/C=C\C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)OC([C@H](C)CCCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 view Rakicidin B O N O NH HO NH2 O O O O NH
andrimid 27 0.51 0.48 0.41 1.0 Non detected. MIBiG Source C/C=C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C)C(C)C)c1ccccc1 view andrimid O NH O NH O O NH O
equisetin 28 0.51 0.51 0.39 1.0 Non detected. MIBiG Source C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1/C(=O)[C@H](CO)N(C)C1=O view equisetin OH O OH N O H H
BE-43547B1 29 0.5 0.48 0.4 1.0 Non detected. MIBiG Source C=C1/C=C\C(=O)N(C)CC(=O)O[C@@H](CCCCCCCCCCC(C)CC)[C@H](C)C(=O)[C@](C)(O)C(=O)NCC(=O)N1 view BE-43547B1 O N O O O OH O NH O NH
BE-43547A1 30 0.5 0.48 0.4 1.0 Non detected. MIBiG Source C=C1/C=C\C(=O)N(C)CC(=O)OC(CCCCCCCCCCC(C)C)C(C)C(=O)C(C)(O)C(=O)NCC(=O)N1 view BE-43547A1 O N O O O OH O NH O NH
BE-43547A1 31 0.5 0.48 0.4 1.0 Non detected. MIBiG Source C=C1/C=C\C(=O)N(C)CC(=O)O[C@@H](CCCCCCCCCCC(C)C)[C@H](C)C(=O)[C@](C)(O)C(=O)NCC(=O)N1 view BE-43547A1 O N O O O OH O NH O NH
BE-43547B2 32 0.5 0.48 0.4 1.0 Non detected. MIBiG Source C=C1/C=C\C(=O)N(C)CC(=O)O[C@@H](CCCCCCCCCCCC(C)C)[C@H](C)C(=O)[C@](C)(O)C(=O)NCC(=O)N1 view BE-43547B2 O N O O O OH O NH O NH
BE-43547C2 33 0.5 0.47 0.39 1.0 Non detected. MIBiG Source C=C1/C=C\C(=O)N(C)CC(=O)O[C@@H](CCCCCCCCCCCCC(C)C)[C@H](C)C(=O)[C@](C)(O)C(=O)NCC(=O)N1 view BE-43547C2 O N O O O OH O NH O NH
nosperin 34 0.5 0.5 0.38 1.0 Non detected. MIBiG Source C=C1C[C@](OC)([C@H](O)C(=O)N/C=C/C(CO)[C@@H](O)C(C)C(=O)N2CCC[C@H]2[C@H](O)CC(N)=O)O[C@H](C)[C@@H]1C view nosperin O OH O NH HO OH O N OH H2N O O
ikarugamycin 35 0.49 0.49 0.37 1.0 Non detected. MIBiG Source CC[C@H]1[C@@H]2C=C[C@@H]3[C@H]4C/C=C\C(=O)NCCC[C@@H]5NC(=O)/C(=C(O)/C=C\[C@@H]4C[C@@H]3[C@H]2C[C@H]1C)C5=O view ikarugamycin O NH NH O OH O H H H H H H H
frontalamide B 36 0.48 0.48 0.36 1.0 Non detected. MIBiG Source C=C[C@H]1C[C@@H]2C[C@@H]3[C@H]4C/C=C\C(=O)NCCC(O)C5NC(=O)C(=C5O)C(=O)/C=C\[C@@H]4CC(=O)[C@H]3[C@@H]2[C@H]1C view frontalamide B O NH OH NH O OH O O H H H H H H
cycloheximide 37 0.47 0.48 0.33 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
9-methylstreptimidone 38 0.46 0.48 0.32 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
13-epi-Dorrigocin A 39 0.44 0.46 0.28 1.0 Non detected. MIBiG Source CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 view 13-epi-Dorrigocin A O O HO OH OH O O NH O
Dorrigocin B 40 0.44 0.46 0.28 1.0 Non detected. MIBiG Source CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)[C@@H](O)/C(C)=C/[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 view Dorrigocin B O O HO OH OH O O NH O
Dorrigocin A 41 0.44 0.46 0.28 1.0 Non detected. MIBiG Source CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 view Dorrigocin A O O HO OH OH O O NH O
betaenone B 42 0.43 0.51 0.22 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
botrydial 43 0.42 0.48 0.24 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
betaenone C 44 0.42 0.49 0.22 1.0 Non detected. MIBiG Source CCC(C)C1C(C)(O)C(=O)C2CC(C)(O)CC(C)C2C1(C)C(=O)/C=C\O view betaenone C OH O OH O HO
ebelactone 45 0.42 0.5 0.21 1.0 Non detected. MIBiG Source CC[C@@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@H](C)[C@@H]1OC(=O)[C@H]1C view ebelactone OH O O O
phytocassane 46 0.41 0.48 0.21 1.0 Non detected. MIBiG Source C=CC1=CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)C(=O)[C@@H](O)C[C@]23C)[C@H]1C view phytocassane O O OH H H H
betaenone A 47 0.41 0.47 0.21 1.0 Non detected. MIBiG Source CCC(C)C1C2(C)C(=O)/C(=C\O)C(O)(C3CC(C)(O)CC(C)C32)C1(C)O view betaenone A O HO OH OH HO
4´-oxomacrophorin A 48 0.4 0.46 0.21 1.0 Non detected. MIBiG Source C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1C(=O)C(CO)=CC2=O view 4´-oxomacrophorin A O O OH O H H
lovastatin 49 0.4 0.47 0.19 1.0 Non detected. MIBiG Source CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 view lovastatin O O OH O O H

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