SeMPI 2.0

Cluster scaffolds:

NH2 O O 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
aurachin RE 10 0.64 0.45 0.69 1.0 Non detected. MIBiG Source CC(C)=CC(O)C/C(C)=C/CC/C(C)=C/Cc1c(C)n(O)c2ccccc2c1=O view aurachin RE OH N OH O
deschloro-merochlorin A 1 0.68 0.44 0.78 1.0 Non detected. MIBiG Source CC(C)=CCC[C@@]1(C)[C@@H]2C(=O)c3c(O)cc(O)cc3[C@@]3(CC(=C(C)C)C[C@H]31)C2=O view deschloro-merochlorin A O OH OH O H H
merochlorin D 11 0.64 0.44 0.69 1.0 Non detected. MIBiG Source CC(C)=CCC/C(C)=C/CC(CC1(O)C(=O)c2cc(O)cc(O)c2C(=O)C1(C)Cl)=C(C)C view merochlorin D OH O OH OH O Cl
N-methyl-welwitindolinone C isonitrile 12 0.64 0.46 0.68 1.0 Non detected. MIBiG Source [C-]#[N+][C@]12C(=O)[C@H](C=C(Cl)[C@@]1(C)C=C)C(C)(C)C1C(=O)N(C)c3cccc2c31 view N-methyl-welwitindolinone C isonitrile C- N+ O Cl O N H
cytochalasin K 13 0.64 0.52 0.63 1.0 Non detected. MIBiG Source CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)O/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@H]3[C@@H]1O view cytochalasin K NH O O O O HO O HO H H
fusarin 14 0.63 0.44 0.68 1.0 Non detected. MIBiG Source C/C=C(C)\C=C(C)\C=C(C)\C=C\C=C(/C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O view fusarin O O HO OH NH O H
merochlorin A 2 0.67 0.44 0.76 1.0 Non detected. MIBiG Source CC(C)=CCC[C@]1(C)[C@@H]2CC(=C(C)C)C[C@]23C(=O)[C@@]1(Cl)C(=O)c1c(O)cc(O)cc13 view merochlorin A O Cl O OH HO H
Soraphen 3 0.67 0.47 0.73 1.0 Non detected. MIBiG Source *[C@@H]1/C=C\C(C)[C@@H]2O[C@@](O)([C@H](C)C(=O)O[C@H](c3ccccc3)CCCC[C@@H]1*)[C@H](*)[C@@H](O)[C@@H]2C view Soraphen * O OH O O * * OH H
azaspirene 4 0.66 0.53 0.67 1.0 Non detected. MIBiG Source CC/C=C/C=C/C1=C(C)C(=O)C2(O1)C(=O)N[C@@](O)(Cc1ccccc1)[C@@H]2O view azaspirene O O O NH OH OH
napyradiomycin 5 0.65 0.43 0.72 1.0 Non detected. MIBiG Source CC(C)=CCC/C(C)=C/C[C@@]12OC(C)(C)[C@H](Cl)C[C@]1(Cl)C(=O)c1c(O)cc(O)cc1C2=O view napyradiomycin O Cl Cl O HO OH O
aurachin D 6 0.65 0.46 0.71 1.0 Non detected. MIBiG Source CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(C)[nH]c2ccccc2c1=O view aurachin D NH O
gaudimycin A 7 0.64 0.43 0.71 1.0 Non detected. MIBiG Source CC1=CC(=O)[C@]2(O)C3=C(CC[C@]2(O)C1)C(=O)c1c(O)cccc1C3=O view gaudimycin A O OH OH O OH O
LL-Z1272beta 8 0.64 0.45 0.7 1.0 Non detected. MIBiG Source CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(C)c(C=O)c1O view LL-Z1272beta HO O OH
N-methyl-welwitindolinone B isothiocyanate 9 0.64 0.46 0.69 1.0 Non detected. MIBiG Source C=C[C@]1(C)[C@H](Cl)C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3c1[C@H](C(=O)N3C)C2(C)C view N-methyl-welwitindolinone B isothiocyanate Cl O N S O N H H
Neoaureothin 0 0.71 0.45 0.84 1.0 Non detected. MIBiG Source COc1oc(C2C/C(=C/C(C)=C/C(C)=C/C(C)=C/c3ccc([N+](=O)[O-])cc3)CO2)c(C)c(=O)c1C view Neoaureothin O O N+ O O- O O
aurachin A 15 0.63 0.44 0.68 1.0 Non detected. MIBiG Source CC(C)=CCC/C(C)=C/CCC(C)(O)C1Cc2c(c(C)[n+]([O-])c3ccccc23)O1 view aurachin A OH N+ O- O
N-methyl-welwitindolinone C isothiocyanate 16 0.63 0.46 0.67 1.0 Non detected. MIBiG Source C=C[C@]1(C)C(Cl)=C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3c1C(C(=O)N3C)C2(C)C view N-methyl-welwitindolinone C isothiocyanate Cl O N S O N H
pseurotin 17 0.63 0.48 0.65 1.0 Non detected. MIBiG Source CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O view pseurotin HO OH O O O NH O O OH
phenalamide 18 0.63 0.5 0.64 1.0 Non detected. MIBiG Source CC(/C=C/C=C/C=C/C=C(\C)C(=O)NC(C)CO)=C\C(C)C(O)/C(C)=C/C(C)CCc1ccccc1 view phenalamide O NH HO OH
cytochalasin E 19 0.63 0.5 0.64 1.0 Non detected. MIBiG Source C[C@H]1C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23OC(=O)O/C=C\[C@@](C)(O)C1=O view cytochalasin E O NH O O O O OH O H H H
gaudimycin D 20 0.62 0.44 0.65 1.0 Non detected. MIBiG Source C[C@H]1O[C@@H](O[C@](C)(CC(=O)O)Cc2ccc3c(c2O)C(=O)c2cccc(O)c2C3=O)CC[C@@H]1N view gaudimycin D O O O OH OH O OH O H2N
hitachimycin 21 0.62 0.48 0.64 1.0 Non detected. MIBiG Source CO[C@H]1C[C@@H]2/C=C(C)\C=C/C=C\C(=O)N[C@@H](c3ccccc3)C/C=C\CC[C@H](O)CC(=O)C2=C1O view hitachimycin O O NH OH O OH H
communesin H 22 0.6 0.44 0.61 1.0 Non detected. MIBiG Source CCC(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6[C@@H]2OC2(C)C)[C@H]13 view communesin H O N NH N N O H H
communesin B 23 0.58 0.43 0.59 1.0 Non detected. MIBiG Source C/C=C/C=C/C(=O)N1CC[C@@]23c4ccccc4N[C@@H]4N(C)c5cccc6c5[C@@]42CCN([C@@H]6[C@H]2OC2(C)C)[C@@H]13 view communesin B O N NH N N O H H
thailandamide A 24 0.58 0.43 0.59 1.0 Non detected. MIBiG Source CO[C@H](/C(C)=C/C=C/C=C(C)/C=C/C[C@H](O)CC(=O)/C=C/C=C(C)/C=C/[C@@H](C)NC(=O)[C@H](C)C/C=C/C[C@@H](O)Cc1ccc(O)cc1)[C@@H](C)C(=O)O view thailandamide A O OH O NH O HO OH O OH
communesin D communesin E 25 0.58 0.44 0.58 1.0 Non detected. MIBiG Source C/C=C/C=C/C(=O)N1CC[C@@]23c4ccccc4N[C@@H]4N(C=O)c5cccc6c5[C@@]42CCN([C@@H]6[C@H]2OC2(C)C)[C@@H]13 view communesin D communesin E O N NH N O N O H H
communesin G 26 0.58 0.44 0.58 1.0 Non detected. MIBiG Source CC(=O)N1CC[C@@]23c4ccccc4N[C@@H]4N(C)c5cccc6c5[C@@]42CCN([C@@H]13)[C@@H]6C=C(C)C view communesin G O N NH N N H H H
crocacin 27 0.56 0.46 0.53 1.0 Non detected. MIBiG Source COC(=O)CNC(=O)/C=C\C/C=C\NC(=O)/C=C(C)/C=C/[C@H](C)[C@H](OC)[C@H](C)[C@H](/C=C/c1ccccc1)OC view crocacin O O NH O NH O O O
Rhabdopeptide 2 45 0.44 0.49 0.26 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
Hydroxy-cyclochlorotine 46 0.43 0.43 0.29 1.0 Non detected. MIBiG Source CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H](CO)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view Hydroxy-cyclochlorotine NH O Cl Cl N O OH NH O NH O OH NH O H
Rhabdopeptide 3 47 0.41 0.45 0.24 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
haliamide 28 0.56 0.53 0.47 1.0 Non detected. MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide NH O
demethoxyfumitremorgin C 29 0.54 0.43 0.5 1.0 Non detected. MIBiG Source CC(C)=C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 view demethoxyfumitremorgin C NH O N O N H H
nodularin 30 0.52 0.45 0.46 1.0 Non detected. MIBiG Source C/C=C1/C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C view nodularin O NH O OH O NH N NH2 H2N O NH O O NH O HO O N
diazepinomicin 31 0.52 0.44 0.45 1.0 Non detected. MIBiG Source CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21 view diazepinomicin N O OH NH OH HO
Sevadicin 32 0.51 0.44 0.44 1.0 Non detected. MIBiG Source CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O view Sevadicin NH O NH2 O NH NH O OH
AK-toxin 33 0.51 0.52 0.38 1.0 Non detected. MIBiG Source CC(=O)NC(C(=O)OC(/C=C/C=C\C=C\C(=O)O)C1(C)CO1)C(C)c1ccccc1 view AK-toxin O NH O O O HO O
Hapalosin 34 0.5 0.49 0.38 1.0 Non detected. MIBiG Source CCCCCCC[C@H]1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C view Hapalosin O O OH N O O O
Xenortide D 35 0.48 0.45 0.37 1.0 Non detected. MIBiG Source CN[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12)C(C)C view Xenortide D NH O N O NH NH
Xenortide B 36 0.48 0.46 0.36 1.0 Non detected. MIBiG Source CN[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12 view Xenortide B NH O N O NH NH
Xenortide C 37 0.48 0.48 0.34 1.0 Non detected. MIBiG Source CN[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1)C(C)C view Xenortide C NH O N O NH
Benzylpenicillin 38 0.48 0.51 0.33 1.0 Non detected. MIBiG Source CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] view Benzylpenicillin S NH O O N O O- Na+ H
Xenortide A 39 0.47 0.49 0.33 1.0 Non detected. MIBiG Source CN[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1 view Xenortide A NH O N O NH
barbamide 40 0.46 0.45 0.34 1.0 Non detected. MIBiG Source CO/C(=C/C(=O)N(C)C(Cc1ccccc1)c1nccs1)CC(C)C(Cl)(Cl)Cl view barbamide O O N N S Cl Cl Cl
andrimid 41 0.46 0.49 0.31 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
Deoxy-Cyclochlorotine 42 0.44 0.44 0.3 1.0 Non detected. MIBiG Source CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H](C)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view Deoxy-Cyclochlorotine NH O Cl Cl N O NH O NH O OH NH O H
Cyclotine 43 0.44 0.43 0.3 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
Rhabdopeptide 1 44 0.44 0.5 0.26 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
Rhabdopeptide 4 48 0.41 0.45 0.24 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)N(C)[C@@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C)C(C)C view Rhabdopeptide 4 NH O N O N O N O N O NH
porothramycin 49 0.4 0.44 0.22 1.0 Non detected. MIBiG Source COc1cccc2c1N[C@H](O)C1CC(/C=C/C(=O)N(C)C)=CN1C2=O view porothramycin O NH OH O N N O

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