SeMPI 2.0

Cluster scaffolds:

NH2 OH O OH

1

NH2 OH

2

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
hitachimycin 0 0.74 0.6 0.78 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
isobongkrekic acid 1 0.69 0.47 0.78 1.0 Non detected. MIBiG Source CO[C@H](C/C=C\C=C\CC/C=C/C[C@H](C)/C=C/C(=C/C(=O)O)CC(=O)O)/C(C)=C\C=C(C)C view isobongkrekic acid O O HO O OH
heronamide C 2 0.69 0.49 0.76 1.0 Non detected. MIBiG Source CCC/C=C\C=C/C[C@H]1C/C=C\C=C(C)/C=C\C=C/[C@H](O)[C@H](O)/C=C(C)\C=C/C=C\C(=O)N1 view heronamide C OH OH O NH
Elansolid A1 3 0.69 0.51 0.75 1.0 Non detected. MIBiG Source COC(c1ccc(O)cc1)C1C(/C=C\C=C\C=C/C(O)C(C)C(O)C/C=C(C)/C=C/C(=O)O)C(C)=CC2C1C(C)(C)C[C@]2(C)O view Elansolid A1 O OH HO OH O OH OH
phenalamide 4 0.69 0.58 0.69 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
enacyloxin 5 0.68 0.44 0.77 1.0 Non detected. MIBiG Source CC/C=C/[C@@H](OC(N)=O)[C@@H](Cl)[C@H](O)CC(=O)C(O)C(O)[C@H](C)/C(Cl)=C/C=C/C=C(C)/C=C/C=C/C(=O)O[C@@H]1C[C@@H](C(=O)O)CC[C@@H]1O view enacyloxin O NH2 O Cl OH O OH OH Cl O O O OH OH
bongkrekic acid 6 0.68 0.46 0.76 1.0 Non detected. MIBiG Source COC(C/C=C\C=C\CC/C=C/CC(C)/C=C/C(=C\C(=O)O)CC(=O)O)/C(C)=C\C=C(/C)C(=O)O view bongkrekic acid O O HO O OH O OH
BE-14106 7 0.68 0.51 0.73 1.0 Non detected. MIBiG Source CCC/C=C/CC1C/C=C\C=C(C)/C=C\C=C/C(O)C(O)/C=C(C)\C=C/C=C\C(=O)N1 view BE-14106 OH OH O NH
thailandamide B 8 0.67 0.53 0.69 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 B O OH O NH O HO HO O OH
thailandamide A 9 0.67 0.53 0.69 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
heronamide A 10 0.66 0.43 0.75 1.0 Non detected. MIBiG Source CCC/C=C/C=C/C[C@@H]1C[C@H](O)C2[C@@H]3/C(C)=C\[C@@H]4C=C[C@H](O)[C@H](O)[C@H]4/C(C)=C\C=C/[C@H]3C(=O)N21 view heronamide A OH OH OH O N H H H H
isorenieratene 11 0.65 0.43 0.73 1.0 Non detected. MIBiG Source CC(/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1c(C)ccc(C)c1C view isorenieratene
vicenistatin 12 0.64 0.42 0.72 1.0 Non detected. MIBiG Source CN[C@H]1[C@@H](O)C[C@H](O[C@H]2C/C=C(/C)C/C(C)=C\C=C/CC[C@H](C)CNC(=O)/C=C\C=C/[C@@H]2C)O[C@@H]1C view vicenistatin NH OH O NH O O
myxalamid 13 0.64 0.45 0.7 1.0 Non detected. MIBiG Source CC(/C=C/C=C\C=C\C=C(/C)C(=O)N[C@@H](C)CO)=C\[C@@H](C)[C@@H](O)/C(C)=C/C(C)C view myxalamid O NH OH OH
heronamide B 14 0.64 0.46 0.69 1.0 Non detected. MIBiG Source CCC/C=C/C=C/C[C@@H]1C[C@@H]2/C=C\C(C)=C/[C@@H]3C=C[C@H](O)[C@H](O)[C@H]3/C(C)=C\C=C/[C@H]2C(=O)N1 view heronamide B HO OH O NH H H H H
cytochalasin E 15 0.64 0.45 0.69 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
cytochalasin K 16 0.64 0.48 0.67 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
Soraphen 17 0.64 0.47 0.67 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
alpha-lipomycin 18 0.63 0.42 0.7 1.0 Non detected. MIBiG Source CC(/C=C/C=C/C=C/C=C/C(=O)C1=C(O)C(CCC(=O)O)N(C)C1=O)=C\C(C)C(O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)C view alpha-lipomycin O OH O OH N O O OH OH O
Curacin A 19 0.63 0.43 0.69 1.0 Non detected. MIBiG Source C=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H]1CSC(C2C[C@@H]2C)=N1)OC view Curacin A S N O
eicosapentaenoic acid 20 0.63 0.42 0.69 1.0 Non detected. MIBiG Source CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O view eicosapentaenoic acid O OH
azaspirene 21 0.63 0.52 0.62 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
Cmc-thuggacin B 22 0.62 0.43 0.67 1.0 Non detected. MIBiG Source C/C=C(C)/C=C(\C)CC(C)C1OC(=O)/C(C)=C\c2csc(n2)C(CO)C(O)CC(O)/C=C\C=C/CC(O)C1O view Cmc-thuggacin B O O S N HO HO HO OH OH
Dorrigocin B 23 0.62 0.43 0.67 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
heronamide E 24 0.62 0.44 0.65 1.0 Non detected. MIBiG Source C/C=C/C=C/C[C@@H]1C[C@@H]2/C=C\C(C)=C/[C@H]3C=C[C@@H](O)[C@@H](O)[C@@H]3/C(C)=C\C=C/[C@H]2C(=O)N1 view heronamide E HO OH O NH H H H H
macrolactin 3a 25 0.62 0.48 0.63 1.0 Non detected. MIBiG Source C[C@@H]1CCC/C=C\C=C/C(=O)C[C@@H](O)C/C=C\C=C/[C@@H](O)C/C=C\C=C/C(=O)O1 view macrolactin 3a O HO OH O O
macrolactin 1a 26 0.62 0.48 0.63 1.0 Non detected. MIBiG Source C[C@@H]1CCC/C=C\C=C/[C@@H](O)C[C@@H](O)C/C=C\C=C/[C@H](O)C/C=C\C=C/C(=O)O1 view macrolactin 1a HO HO OH O O
Cmc-thuggacin A 27 0.61 0.41 0.67 1.0 Non detected. MIBiG Source C/C=C(C)/C=C(\C)CC(C)C(O)C(O)C1C/C=C\C=C/C(O)CC(O)C(CO)c2nc(cs2)/C=C(/C)C(=O)O1 view Cmc-thuggacin A OH OH OH OH OH N S O O
13-epi-Dorrigocin A 28 0.61 0.43 0.64 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 A 29 0.61 0.43 0.64 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
E-975 30 0.61 0.47 0.61 1.0 Non detected. MIBiG Source CC/C=C(\C)C(O)C(C)/C=C/C=C/CCC(O)CC1=C(C)C(=O)C(O)(C(C)O)O1 view E-975 OH OH O OH HO O
thailandamide lactone 31 0.61 0.47 0.61 1.0 Non detected. MIBiG Source CO[C@H]1[C@@H](C)C(=O)O[C@@]1(C)/C=C/C=C/C(C)=C/C=C/C(O)=C/C(=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 view thailandamide lactone O O O OH O NH O HO OH
communesin D communesin E 32 0.6 0.41 0.65 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
E-492 33 0.6 0.46 0.61 1.0 Non detected. MIBiG Source C/C=C(\C)C(O)C(C)/C=C/C=C/CCC(O)CC1=C(C)C(=O)C(O)(C(C)O)O1 view E-492 OH OH O OH HO O
crocacin 34 0.59 0.46 0.59 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
pseurotin 35 0.59 0.45 0.59 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
E-837 36 0.58 0.42 0.59 1.0 Non detected. MIBiG Source C/C=C(\C)C(O)C(C)/C=C/C=C(\C)CCC(O)CC1=C(C)C(=O)C(C)(O)O1 view E-837 OH OH O OH O
haliamide 37 0.58 0.47 0.55 1.0 Non detected. MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide NH O
AK-toxin 38 0.58 0.51 0.53 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
Dawenol 39 0.57 0.43 0.56 1.0 Non detected. MIBiG Source C/C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C(C)=C\C(C)C(O)C(C)C(C)OC(C)=O view Dawenol OH O O
bacillaene 40 0.57 0.47 0.54 1.0 Non detected. MIBiG Source C/C(=C/C=C/C=C/C(C)C(=O)O)NC(=O)CC(O)/C(C)=C\C=C/C=C(C)/C=C/C=C\CCCNC(=O)C(O)CC(C)C view bacillaene O OH NH O OH NH O OH
Promysalin 41 0.56 0.43 0.54 1.0 Non detected. MIBiG Source CCCCCCC(CCCCCC(O)C(N)=O)OC(=O)C1CC=CN1C(=O)c1ccccc1O view Promysalin OH NH2 O O O N O OH
citreoviridin 42 0.55 0.42 0.53 1.0 Non detected. MIBiG Source COc1cc(=O)oc(/C=C/C=C/C=C/C(C)=C/[C@]2(C)O[C@H](C)[C@](C)(O)[C@H]2O)c1C view citreoviridin O O O O OH OH
Ajudazol 43 0.54 0.44 0.5 1.0 Non detected. MIBiG Source C=C(C/C=C\C=C/CC/C=C/CN(C)C(=O)/C=C(\C)OC)c1nc(C[C@H](C)[C@@H]2OC(=O)c3c(ccc(C)c3O)[C@H]2O)co1 view Ajudazol N O O N O O OH OH O
fumagillin 44 0.54 0.44 0.5 1.0 Non detected. MIBiG Source CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CO2 view fumagillin O O O O O OH O
AF-toxin 45 0.53 0.44 0.48 1.0 Non detected. MIBiG Source CCC(C)C(OC(=O)C(O)C(C)(C)O)C(=O)OC(/C=C/C=C/C=C/C(=O)O)C1(C)CO1 view AF-toxin O O OH OH O O O OH O
Hapalosin 46 0.53 0.46 0.46 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
andrimid 47 0.52 0.45 0.46 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
Rhabdopeptide 1 48 0.47 0.42 0.38 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 2 49 0.47 0.42 0.38 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

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