SeMPI 2.0

Cluster scaffolds:

NH2 O OH * 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
betaenone A 15 0.62 0.43 0.67 1.0 Non detected. MIBiG Source CCC(C)C1C2(C)C(=O)/C(=C\O)C(O)(C3CC(C)(O)CC(C)C32)C1(C)O view betaenone A O HO OH OH HO
betaenone C 16 0.62 0.44 0.66 1.0 Non detected. MIBiG Source CCC(C)C1C(C)(O)C(=O)C2CC(C)(O)CC(C)C2C1(C)C(=O)/C=C\O view betaenone C OH O OH O HO
equisetin 17 0.61 0.45 0.64 1.0 Non detected. MIBiG Source C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1/C(=O)[C@H](CO)N(C)C1=O view equisetin OH O OH N O H H
Kendomycin 18 0.61 0.43 0.64 1.0 Non detected. MIBiG Source CC1=C2O[C@]3(O)C=C2C(=C(O)C1=O)[C@@H]1O[C@H](CC[C@H](C)/C=C(/C)C[C@@H](C)C[C@@H]3C)[C@H](C)[C@H](O)[C@H]1C view Kendomycin O OH OH O O OH H H
gibberellin A3 13 0.62 0.44 0.67 1.0 Non detected. 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
macrophorin A 14 0.62 0.43 0.67 1.0 Non detected. MIBiG Source C=C1CCC2C(C)(C)CCCC2(C)C1CC12OC1C(O)C(CO)=CC2=O view macrophorin A O OH OH O
herboxidiene 0 0.67 0.49 0.72 1.0 Non detected. 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
lycosantalonol 1 0.66 0.44 0.74 1.0 Non detected. MIBiG Source CC(C)=CCCC(C)(O)C(=O)CC[C@]1(C)C2CC3C(C2)C31C view lycosantalonol HO O
Borrelidin 2 0.66 0.48 0.7 1.0 Non detected. MIBiG Source C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)C/C=C\C=C(\C#N)[C@H](O)[C@@H](C)C[C@H](C)C1 view Borrelidin OH O O O HO N OH
Caryoynencin 3 0.64 0.44 0.7 1.0 Non detected. MIBiG Source C#CC#CC#CC#C/C=C/C=C/C(O)CCCCC(=O)O view Caryoynencin OH O OH
lankacidin 4 0.64 0.43 0.7 1.0 Non detected. 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
monacolin K 5 0.64 0.44 0.69 1.0 Non detected. MIBiG Source CC(O)CC(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 view monacolin K OH O O HO O O
piericidin A1 6 0.64 0.44 0.69 1.0 Non detected. 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
Aurafuron A 7 0.64 0.5 0.66 1.0 Non detected. 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 8 0.64 0.49 0.66 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
phytocassane 9 0.63 0.44 0.68 1.0 Non detected. MIBiG Source C=CC1=CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)C(=O)[C@@H](O)C[C@]23C)[C@H]1C view phytocassane O O OH H H H
betaenone B 10 0.63 0.43 0.68 1.0 Non detected. MIBiG Source CC[C@@H](C)[C@H]1[C@](C)(O)C(=O)[C@H]2C[C@](C)(O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO view betaenone B OH O OH O OH H H
ebelactone 11 0.63 0.46 0.66 1.0 Non detected. MIBiG Source CC[C@@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@H](C)[C@@H]1OC(=O)[C@H]1C view ebelactone OH O O O
ambruticin 12 0.63 0.5 0.64 1.0 Non detected. 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
Dorrigocin A 19 0.61 0.47 0.62 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
13-epi-Dorrigocin A 20 0.61 0.47 0.62 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
jerangolid D 21 0.6 0.43 0.63 1.0 Non detected. MIBiG Source CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2CC(OC)=C(C)C(=O)O2)CC=C1C view jerangolid D O O O O
eicosapentaenoic acid 22 0.6 0.43 0.62 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
fusaridione A 23 0.6 0.44 0.61 1.0 Non detected. MIBiG Source C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)C1=C(O)N(C)[C@@H](CO)C1=O view fusaridione A O OH N OH O H H
Dorrigocin B 24 0.6 0.47 0.6 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
galbonolide A 25 0.6 0.47 0.6 1.0 Non detected. MIBiG Source C=C1/C=C(/C)[C@H](CC)OC(=O)[C@H](C)C(=O)C(O)(CO)C/C(OC)=C\[C@@H](C)C1 view galbonolide A O O O OH OH O
E-975 26 0.6 0.48 0.58 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
E-837 27 0.6 0.51 0.57 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
jerangolid A 28 0.59 0.43 0.61 1.0 Non detected. MIBiG Source CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2CC(OC)=C(CO)C(=O)O2)CC=C1C view jerangolid A O O OH O O
chaetoviridin 29 0.59 0.43 0.61 1.0 Non detected. MIBiG Source CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)[C@@H](C)O)=C3C2=CO1 view chaetoviridin Cl O O O O OH O
Pellasoren 30 0.59 0.43 0.6 1.0 Non detected. MIBiG Source CC/C=C(\OC)C(=O)N[C@@H](C)/C=C(C)/C=C(C)/C=C/C[C@H](C)[C@H]1OC(=O)[C@H](C)C[C@@H]1C view Pellasoren O O NH O O
isobongkrekic acid 31 0.59 0.49 0.57 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
Dawenol 32 0.57 0.43 0.57 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
sordarin 33 0.57 0.44 0.56 1.0 Non detected. MIBiG Source CO[C@H]1[C@@H](O)[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@]43C(=O)O)O[C@@H]1C view sordarin O OH OH O O O HO O H H H
bongkrekic acid 34 0.57 0.46 0.55 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
fusarin 35 0.57 0.45 0.55 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
reveromycin 36 0.57 0.44 0.55 1.0 Non detected. MIBiG Source CCCC[C@@]1(OC(=O)CCC(=O)O)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)C(C)/C=C/C(=O)O)O2)O[C@H]1/C=C/C(C)=C/C(=O)O view reveromycin O O O HO OH O HO O O O OH
Thailanstatin A 37 0.56 0.43 0.54 1.0 Non detected. MIBiG Source CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)O)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C view Thailanstatin A O O O NH O O OH O OH O
Wortmanamide 38 0.55 0.46 0.51 1.0 Non detected. MIBiG Source C[C@@H](O)C/C=C/CCCCCCCC/C=C/C(=O)NCCCCC(=O)O view Wortmanamide OH O NH O OH
phenalamide 39 0.55 0.44 0.51 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
bacillaene 40 0.54 0.43 0.51 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
yanuthone D 41 0.54 0.43 0.51 1.0 Non detected. MIBiG Source CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1C(=O)C(COC(=O)CC(C)(O)CC(=O)O)=CC2=O view yanuthone D O O O O HO O OH O H
JBIR-100 42 0.54 0.43 0.5 1.0 Non detected. MIBiG Source C/C1=C/C(C)C(O)C(C)C/C(C)=C\C=C/CC(C(C)C(O)C(C)C2(O)CC(OC(=O)/C=C/C(=O)O)C(C)C(C(C)C)O2)OC(=O)\C(C)=C/1 view JBIR-100 HO OH HO O O O OH O O O
alpha-lipomycin 43 0.54 0.45 0.49 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
fumonisin 44 0.54 0.44 0.49 1.0 Non detected. MIBiG Source CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O view fumonisin O O O HO O OH OH OH OH NH2 O O O OH O OH
myxalamid 45 0.54 0.48 0.48 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
9-methylstreptimidone 46 0.53 0.45 0.48 1.0 Non detected. 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
AF-toxin 47 0.49 0.45 0.4 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
botcinic acid 48 0.49 0.47 0.38 1.0 Non detected. 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
fortimicin 49 0.4 0.43 0.23 1.0 Non detected. MIBiG Source CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H](C(C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN.O=S(=O)(O)O.O=S(=O)(O)O view fortimicin O HO NH2 O O H2N NH2 OH N O NH2 O S O OH OH O S O OH OH

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