SeMPI 2.0

Cluster scaffolds:

OH OH 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
alpha-lipomycin 0 0.64 0.59 0.68 0.67 Glyco:1/2 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
citreoviridin 1 0.63 0.49 0.9 0.0 Glyco:0/2 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
myxalamid 2 0.6 0.65 0.72 0.0 Glyco:0/2 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
herboxidiene 3 0.58 0.44 0.84 0.0 Glyco:0/2 MIBiG Source CO[C@@H]([C@@H](C)O)[C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)O)CC[C@@H]1C view herboxidiene O HO O O O OH
APE Vf 4 0.58 0.45 0.82 0.0 Glyco:0/2 MIBiG Source COC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/c1cc(C)c(O)c(C)c1 view APE Vf O O OH
gibberellin A7 5 0.56 0.43 0.79 0.0 Glyco:0/2 MIBiG Source C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O view gibberellin A7 OH O O O HO H H H
APE Ec 6 0.56 0.44 0.78 0.0 Glyco:0/2 MIBiG Source COC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/c1ccc(O)c(C)c1 view APE Ec O O OH
gibberellin A3 7 0.55 0.45 0.77 0.0 Glyco:0/2 MIBiG Source C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O view gibberellin A3 HO OH O O O HO H H
Dawenol 8 0.55 0.5 0.73 0.0 Glyco:0/2 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
Aurafuron A 9 0.55 0.51 0.71 0.0 Glyco:0/2 MIBiG Source CC1=C(CC(O)/C=C\C=C\C(C)C(O)/C(C)=C/CC(C)C)OC(C)(O)C1=O view Aurafuron A OH HO O OH O
E-492 10 0.54 0.47 0.72 0.0 Glyco:0/2 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
phenalamide 11 0.54 0.56 0.65 0.0 Glyco:0/2 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
metatricycloene 12 0.53 0.46 0.72 0.0 Glyco:0/2 MIBiG Source NC(=O)/C=C/C=C/C1C=CC2C=CC3OC(/C=C/C=C/C=C/C(=O)O)C1C23 view metatricycloene NH2 O O O HO
piericidin A1 13 0.53 0.45 0.72 0.0 Glyco:0/2 MIBiG Source C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1[nH]c(OC)c(OC)c(=O)c1C view piericidin A1 OH NH O O O
ambruticin 14 0.53 0.47 0.71 0.0 Glyco:0/2 MIBiG Source CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CC(=O)O)C[C@H](O)[C@H]3O)[C@@H]2C)CC=C1C view ambruticin O O O HO OH OH
E-975 15 0.53 0.46 0.71 0.0 Glyco:0/2 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
E-837 16 0.53 0.46 0.71 0.0 Glyco:0/2 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
Caryoynencin 17 0.53 0.49 0.7 0.0 Glyco:0/2 MIBiG Source C#CC#CC#CC#C/C=C/C=C/C(O)CCCCC(=O)O view Caryoynencin OH O OH
cyclizidine 18 0.52 0.44 0.71 0.0 Glyco:0/2 MIBiG Source CC(/C=C/C1CC1)=C\[C@@H]1[C@@H](O)[C@](C)(O)[C@@H]2[C@H]3O[C@H]3CCN21 view cyclizidine OH HO O N H H H
macrolactin 1a 19 0.52 0.48 0.69 0.0 Glyco:0/2 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
Spirangien A1 20 0.52 0.48 0.69 0.0 Glyco:0/2 MIBiG Source C/C=C(\C)C[C@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@@]2(C[C@@H](OC)[C@H]1C)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)/C=C\C=C\C=C/C=C/C=C\[C@H](CC(=O)O)OC)[C@@H](C)C[C@@H]2O view Spirangien A1 OH O O O OH O HO O OH
eicosapentaenoic acid 21 0.52 0.47 0.68 0.0 Glyco:0/2 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
macrolactin 3a 22 0.52 0.48 0.67 0.0 Glyco:0/2 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
BE-14106 23 0.52 0.55 0.63 0.0 Glyco:0/2 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
pimaricin 24 0.52 0.43 0.55 0.67 Glyco:1/2 MIBiG Source C[C@@H]1C/C=C\C=C/C=C\C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C\C(=O)O1)C[C@H](O)[C@H]2C(=O)O view pimaricin O O OH NH2 HO O OH OH O O O OH O OH H H H
fostriecin 25 0.51 0.51 0.63 0.0 Glyco:0/2 MIBiG Source C[C@@](O)(/C=C/[C@@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C\C=C/C=C/CO)OP(=O)(O)O view fostriecin OH O O OH HO O P O HO OH
heronamide C 26 0.51 0.53 0.62 0.0 Glyco:0/2 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
heronamide E 27 0.5 0.52 0.61 0.0 Glyco:0/2 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
Dorrigocin A 28 0.49 0.43 0.65 0.0 Glyco:0/2 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
13-epi-Dorrigocin A 29 0.49 0.43 0.65 0.0 Glyco:0/2 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
heronamide D 30 0.49 0.49 0.61 0.0 Glyco:0/2 MIBiG Source C/C=C/C=C/CC1C[C@H](O)C2C3/C(C)=C\C4C=C[C@@H](O)[C@@H](O)C4/C(C)=C\C=C/C3C(=O)N12 view heronamide D OH OH OH O N
enacyloxin 31 0.48 0.46 0.62 0.0 Glyco:0/2 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
AF-toxin 48 0.35 0.5 0.33 0.0 Glyco:0/2 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
heronamide A 32 0.48 0.47 0.6 0.0 Glyco:0/2 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
heronamide B 33 0.48 0.5 0.59 0.0 Glyco:0/2 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
xenolozoyenone 34 0.48 0.52 0.56 0.0 Glyco:0/2 MIBiG Source CCCCCC/C=C/C=C/C=C/C(O)=C1\C(=O)CN(O)C1=O view xenolozoyenone OH O N HO O
Argimycin PIII 35 0.47 0.44 0.61 0.0 Glyco:0/2 MIBiG Source C/C=C/C=C/C=C/C1=NCCCC1 view Argimycin PIII N
lankacidin 36 0.46 0.44 0.59 0.0 Glyco:0/2 MIBiG Source CC(=O)C(=O)N[C@@H]1/C=C(C)\C=C/[C@@H](O)C/C=C(C)\C=C/[C@@H](O)C[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C view lankacidin O O NH OH OH O O O H H H H H
filipin 37 0.46 0.45 0.58 0.0 Glyco:0/2 MIBiG Source CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C\C=C/C=C\C=C/C=C(/C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O view filipin OH O O HO OH OH OH OH OH OH HO
fusarin 38 0.46 0.47 0.56 0.0 Glyco:0/2 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
hitachimycin 39 0.45 0.44 0.56 0.0 Glyco:0/2 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
Elansolid A1 40 0.45 0.5 0.53 0.0 Glyco:0/2 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
isobongkrekic acid 41 0.44 0.47 0.53 0.0 Glyco:0/2 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
9-methylstreptimidone 42 0.44 0.47 0.52 0.0 Glyco:0/2 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
Etnangien 43 0.43 0.44 0.52 0.0 Glyco:0/2 MIBiG Source COC1C(C)C(O)CC(=O)OC(C(C)C(O)/C=C(C)/C=C/C=C/C=C/C=C/C=C/CC(O)/C=C(\C)CCC(=O)O)CC(O)CCCC(O)C/C=C\C=C/CC(C)C(O)C1C view Etnangien O OH O O OH OH O HO HO OH OH
bongkrekic acid 44 0.43 0.46 0.51 0.0 Glyco:0/2 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
fumagillin 45 0.41 0.49 0.46 0.0 Glyco:0/2 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
bacillaene 46 0.41 0.51 0.43 0.0 Glyco:0/2 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
botcinic acid 47 0.38 0.46 0.42 0.0 Glyco:0/2 MIBiG Source CCCC[C@H](O)/C=C/C(=O)O[C@H]1[C@H](C)O[C@](C)([C@@H](O)[C@@H](C)C(=O)O)[C@@H](O)[C@@H]1C view botcinic acid OH O O O OH O OH OH
yersiniabactin 49 0.29 0.43 0.26 0.0 Glyco:0/2 MIBiG Source CC(C)(C1=N[C@@](C)(C(=O)O)CS1)[C@H](O)[C@@H]1CSC([C@H]2CS/C(=C3\C=CC=CC3=O)N2)N1 view yersiniabactin N O OH S OH S S O NH NH

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