SeMPI 2.0

Cluster scaffolds:

O N O N

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
Benzylpenicillin 12 0.68 0.56 0.69 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
roquefortine C 13 0.67 0.44 0.76 1.0 Non detected. MIBiG Source C=CC(C)(C)C12CC3C(=O)NC(=Cc4cnc[nH]4)C(=O)N3C1Nc1ccccc12 view roquefortine C O NH N NH O N NH
N-methyl-welwitindolinone C isonitrile 14 0.67 0.46 0.74 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
haliamide 15 0.67 0.56 0.67 1.0 Non detected. MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide NH O
N-methyl-welwitindolinone B isothiocyanate 16 0.65 0.46 0.71 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
AM-toxin 41 0.57 0.46 0.54 1.0 Non detected. MIBiG Source C=C1NC(=O)C(CCc2ccc(OC)cc2)NC(=O)C(C(C)C)OC(=O)C(C)NC1=O view AM-toxin NH O O NH O O O NH O
Hydroxy-cyclochlorotine 42 0.57 0.46 0.54 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
AK-toxin 43 0.54 0.47 0.48 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
N-methyl-welwitindolinone C isothiocyanate 17 0.65 0.45 0.71 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
azaspirene 18 0.65 0.53 0.65 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
Rhabdopeptide 2 19 0.65 0.55 0.64 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
barbamide 20 0.65 0.54 0.64 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
Xenocyloin B 21 0.64 0.44 0.69 1.0 Non detected. MIBiG Source CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin B O OH NH
Rhabdopeptide 1 22 0.64 0.51 0.65 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
Welwitindolinone B isothiocyanate 23 0.63 0.44 0.68 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)N3)C2(C)C view Welwitindolinone B isothiocyanate Cl O N S O NH H H
Xenocyloin D 24 0.63 0.49 0.64 1.0 Non detected. MIBiG Source CCC(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)OC(C)=O view Xenocyloin D O NH O O
Leporin B 25 0.62 0.43 0.67 1.0 Non detected. MIBiG Source C/C=C/C1Oc2c(-c3ccccc3)cn(O)c(=O)c2C2C(C)CCCC12 view Leporin B O N OH O
cyclopiazonic acid 26 0.62 0.48 0.63 1.0 Non detected. MIBiG Source CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O view cyclopiazonic acid O OH NH N O H H H
cytochalasin E 27 0.62 0.52 0.61 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
communesin G 28 0.61 0.44 0.64 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
Rhabdopeptide 4 29 0.61 0.49 0.61 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
pseurotin 30 0.61 0.47 0.61 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
Rhabdopeptide 3 31 0.61 0.47 0.61 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
cytochalasin K 32 0.61 0.51 0.59 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
Hapalosin 33 0.61 0.54 0.57 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
Xenocyloin C 34 0.6 0.46 0.6 1.0 Non detected. MIBiG Source CC(=O)O[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(C)C view Xenocyloin C O O NH O
13-desoxypaxilline 35 0.59 0.44 0.6 1.0 Non detected. MIBiG Source CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O view 13-desoxypaxilline HO O NH O H H H
andrimid 36 0.58 0.49 0.55 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
Cyclotine 37 0.57 0.45 0.56 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
albonoursin 0 0.74 0.44 0.91 1.0 Non detected. MIBiG Source CC(C)/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O view albonoursin NH O NH O
demethoxyfumitremorgin C 1 0.74 0.52 0.83 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
Xenortide C 2 0.74 0.55 0.82 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
Xenortide A 3 0.74 0.56 0.8 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
brevianamide F 4 0.72 0.45 0.85 1.0 Non detected. MIBiG Source O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 view brevianamide F O NH NH O N H
thaxtomin 5 0.7 0.44 0.83 1.0 Non detected. MIBiG Source CN1C(=O)[C@](O)(Cc2cccc(O)c2)N(C)C(=O)[C@@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12 view thaxtomin N O HO HO N O NH N+ O O-
5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid 6 0.7 0.43 0.83 1.0 Non detected. MIBiG Source CC(=O)c1cccc2c1Nc1ccccc1N2C(C)=O view 5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid O NH N O
fumitremorgin c 7 0.7 0.46 0.81 1.0 Non detected. MIBiG Source COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@H]1C3 view fumitremorgin c O NH N O N O H H
tryprostatin B 8 0.7 0.48 0.78 1.0 Non detected. MIBiG Source CC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O view tryprostatin B NH NH O N O H
Xenortide D 9 0.7 0.51 0.76 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
Deoxy-Cyclochlorotine 38 0.57 0.46 0.55 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
Cyclochlorotine B 39 0.57 0.45 0.55 1.0 Non detected. MIBiG Source CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)CCN2C(=O)[C@H](CO)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view Cyclochlorotine B NH O Cl N O OH NH O NH O OH NH O H
cyclochlorotine 40 0.57 0.44 0.55 1.0 Non detected. MIBiG Source CC[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 cyclochlorotine NH O Cl Cl N O OH NH O NH O OH NH O H
Xenortide B 10 0.7 0.52 0.75 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
porothramycin 11 0.68 0.47 0.75 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
2,5-dialkylresorcinols 44 0.52 0.48 0.43 1.0 Non detected. MIBiG Source CC(C)CCCc1cc(O)c(C(C)C)c(O)c1 view 2,5-dialkylresorcinols OH OH
phenalamide 45 0.5 0.5 0.38 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
Photopyrone B 46 0.49 0.47 0.38 1.0 Non detected. MIBiG Source CC(C)CCCCc1c(O)cc(CC(C)C)oc1=O view Photopyrone B HO O O
Photopyrone D 47 0.48 0.47 0.36 1.0 Non detected. MIBiG Source CC(C)CCCCCCc1c(O)cc(CC(C)C)oc1=O view Photopyrone D HO O O
Rishirilide B 48 0.46 0.44 0.33 1.0 Non detected. MIBiG Source CC(C)CCC1(O)c2cc3c(O)cccc3cc2C(=O)C(C)C1(O)C(=O)O view Rishirilide B OH OH O OH O HO
Soraphen 49 0.46 0.49 0.3 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

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