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
N-methyl-welwitindolinone B isothiocyanate 12 0.64 0.43 0.7 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
N-methyl-welwitindolinone C isonitrile 13 0.63 0.42 0.69 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
lorneic acid A 0 0.73 0.47 0.85 1.0 Non detected. MIBiG Source CCCC/C=C/c1cc(C)ccc1/C=C/CC(=O)O view lorneic acid A O OH
cyclopiazonic acid 1 0.7 0.42 0.83 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
gaudimycin C 2 0.68 0.43 0.78 1.0 Non detected. MIBiG Source CC1=CC(=O)[C@]2(O)C3=C(C(=O)c4c(O)cccc4C3=O)[C@@H](O)C[C@]2(O)C1 view gaudimycin C O OH O OH O OH OH
gaudimycin A 3 0.68 0.45 0.77 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
Xenocyloin D 4 0.68 0.44 0.77 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
azaspirene 5 0.68 0.53 0.72 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
Xenocyloin C 6 0.66 0.42 0.75 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
Rishirilide B 7 0.66 0.43 0.74 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
pseurotin 8 0.66 0.48 0.71 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
gaudimycin D 9 0.66 0.48 0.7 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
Soraphen 10 0.64 0.42 0.72 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
Welwitindolinone B isothiocyanate 11 0.64 0.43 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)N3)C2(C)C view Welwitindolinone B isothiocyanate Cl O N S O NH H H
welwitindolinone C isothiocyanate 14 0.62 0.41 0.69 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)N3)C2(C)C view welwitindolinone C isothiocyanate Cl O N S O NH H
communesin G 15 0.62 0.42 0.68 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
N-methyl-welwitindolinone C isothiocyanate 16 0.62 0.42 0.68 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
Xenocoumacin II 17 0.62 0.43 0.66 1.0 Non detected. MIBiG Source CC(C)CC(NC(=O)C(O)C(O)C1CCCN1)C1Cc2cccc(O)c2C(=O)O1 view Xenocoumacin II NH O OH OH NH OH O O
cytochalasin K 18 0.62 0.46 0.65 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
cytochalasin E 19 0.62 0.45 0.65 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
huperzine A 20 0.61 0.42 0.66 1.0 Non detected. MIBiG Source C/C=C1\C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2 view huperzine A NH2 O NH
coronafacic acid 21 0.61 0.42 0.66 1.0 Non detected. MIBiG Source CC[C@H]1C=C(C(=O)O)[C@H]2CCC(=O)[C@H]2C1 view coronafacic acid O OH O H H
hitachimycin 22 0.61 0.43 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
mycophenolic acid 23 0.6 0.44 0.63 1.0 Non detected. MIBiG Source COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 view mycophenolic acid O OH O OH O O
tryprostatin B 24 0.59 0.45 0.59 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
phenalamide 25 0.57 0.43 0.57 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
demethoxyfumitremorgin C 26 0.57 0.45 0.56 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
Sevadicin 27 0.57 0.49 0.53 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
Hydroxy-cyclochlorotine 46 0.44 0.41 0.33 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 2 47 0.44 0.46 0.29 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
Rhabdopeptide 3 48 0.42 0.42 0.28 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 0.57 0.55 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
ochratoxin A 29 0.55 0.46 0.51 1.0 Non detected. MIBiG Source C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 view ochratoxin A Cl O NH O OH OH O O
roquefortine C 30 0.52 0.44 0.46 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
Hapalosin 31 0.52 0.46 0.44 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
Benzylpenicillin 32 0.52 0.57 0.37 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
5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid 33 0.51 0.42 0.45 1.0 Non detected. MIBiG Source CC(=O)c1cccc2c1Nc1ccccc1N2C(C)=O view 5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid O NH N O
AK-toxin 34 0.51 0.49 0.41 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
Xenortide B 35 0.51 0.47 0.41 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 D 36 0.51 0.47 0.41 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 C 37 0.51 0.51 0.38 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
barbamide 38 0.5 0.5 0.38 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
Xenortide A 39 0.5 0.51 0.37 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
valclavam 40 0.46 0.42 0.36 1.0 Non detected. MIBiG Source CC(C)C(N)C(=O)NC(C(=O)O)C(O)CC1CN2C(=O)CC2O1 view valclavam NH2 O NH O OH OH N O O
andrimid 41 0.46 0.44 0.35 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
porothramycin 42 0.46 0.45 0.34 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
Deoxy-Cyclochlorotine 43 0.45 0.42 0.34 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 44 0.45 0.42 0.34 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 45 0.45 0.47 0.3 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 49 0.42 0.42 0.28 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

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