SeMPI 2.0

Cluster scaffolds:

OH 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
Aurafuron A 21 0.63 0.53 0.61 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
fostriecin 22 0.62 0.45 0.66 1.0 Non detected. 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 D 23 0.62 0.47 0.64 1.0 Non detected. 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
xenolozoyenone 24 0.62 0.46 0.64 1.0 Non detected. 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
Dorrigocin B 25 0.62 0.46 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@@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
Borrelidin 12 0.66 0.48 0.71 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
17-deoxyaphidicolin 13 0.65 0.45 0.72 1.0 Non detected. MIBiG Source C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@@]3(C)O view 17-deoxyaphidicolin HO OH OH H H H
aphidicolin 14 0.65 0.45 0.71 1.0 Non detected. MIBiG Source C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO view aphidicolin HO OH OH OH H H H
Caryoynencin 15 0.65 0.5 0.68 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
lycosantalonol 16 0.64 0.45 0.7 1.0 Non detected. MIBiG Source CC(C)=CCCC(C)(O)C(=O)CC[C@]1(C)C2CC3C(C2)C31C view lycosantalonol HO O
equisetin 17 0.64 0.46 0.69 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
phytocassane 18 0.64 0.45 0.69 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
fusaridione A 19 0.63 0.45 0.67 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
Wortmanamide 20 0.63 0.49 0.65 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
E-492 0 0.7 0.55 0.73 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
cyclooctatin 1 0.69 0.47 0.77 1.0 Non detected. MIBiG Source CC(C)C1CCC2(C)CC3C(CO)CC(O)C3C(C)(O)C/C=C/12 view cyclooctatin HO OH HO
brefeldin A 2 0.69 0.47 0.77 1.0 Non detected. MIBiG Source C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C\C(=O)O1 view brefeldin A HO HO O O H H
E-975 3 0.69 0.54 0.72 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
gibberellin A7 4 0.68 0.45 0.78 1.0 Non detected. 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
herboxidiene 5 0.68 0.48 0.76 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
gibberellin A3 6 0.68 0.46 0.76 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
betaenone A 7 0.68 0.48 0.74 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 B 8 0.67 0.46 0.75 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
betaenone C 9 0.67 0.47 0.73 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
ebelactone 10 0.67 0.47 0.73 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
isotrichotriol 11 0.66 0.45 0.74 1.0 Non detected. MIBiG Source CC1=CC(O)[C@@](C)([C@@]2(C)C[C@@H](O)[C@@H](O)C23CO3)CC1 view isotrichotriol OH OH OH O
heronamide A 26 0.61 0.47 0.62 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
E-837 27 0.61 0.49 0.61 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
macrolactin 1a 28 0.61 0.48 0.61 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
FD-891 29 0.61 0.5 0.6 1.0 Non detected. MIBiG Source CO[C@@H](C)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)CCC(C)[C@@H]1C/C=C\C=C/CC(O)C2O[C@H]2[C@@H](O)[C@H](C)/C=C(C)\C=C(\C)C(=O)O1 view FD-891 O OH OH HO O HO O O H
13-epi-Dorrigocin A 30 0.6 0.45 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
Dorrigocin A 31 0.6 0.45 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
eicosapentaenoic acid 32 0.6 0.45 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
macrolactin 3a 33 0.59 0.45 0.59 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
BE-14106 34 0.58 0.44 0.59 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
ambruticin 35 0.58 0.48 0.56 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
Elansolid A1 36 0.58 0.48 0.55 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
botcinic acid 37 0.58 0.53 0.51 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
isobongkrekic acid 38 0.57 0.45 0.56 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 E 39 0.57 0.46 0.55 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
macrobrevin 40 0.57 0.46 0.54 1.0 Non detected. MIBiG Source CCC(C)C(O)/C=C/C(C)=C/C=C/C(C)CC(C)C1CC(O)C(C)/C=C\C=C/C(C)C/C=C(/C)C(O)/C=C\CC(O)C(C)/C=C\C(=O)O1 view macrobrevin OH OH HO OH O O
Cmc-thuggacin B 41 0.57 0.49 0.53 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
Cmc-thuggacin A 42 0.57 0.48 0.53 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
Thuggacin A 43 0.56 0.44 0.54 1.0 Non detected. MIBiG Source C/C=C(C)/C=C(\C)C(O)C(C)[C@@H](O)[C@H](O)[C@@H]1C/C=C\C=C/[C@@H](O)C[C@H](O)[C@@H](C)c2nc(cs2)/C=C(/CCCCCC)C(=O)O1 view Thuggacin A OH OH OH OH OH N S O O
heronamide B 44 0.56 0.45 0.53 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
alpha-lipomycin 45 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
Kalimantacin A 46 0.52 0.44 0.47 1.0 Non detected. MIBiG Source C=C(CCC=CC=CCC(C)CC(=O)CC(O)CNC(=O)C(C)C(C)OC(N)=O)CC(C)CC(C)=CC(=O)O view Kalimantacin A O OH NH O O NH2 O O OH
diaphorin 47 0.52 0.44 0.45 1.0 Non detected. MIBiG Source C=C1C[C@](OC)(C(O)C(=O)NC(O)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](CC(O)CO)O2)O[C@H](C)[C@@H]1C view diaphorin O OH O NH OH HO OH OH O O
AF-toxin 48 0.52 0.49 0.43 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
lincomycin 49 0.5 0.45 0.42 1.0 Non detected. MIBiG Source CCC[C@@H]1C[C@@H](C(=O)N[C@@H](C(C)O)C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 view lincomycin O NH OH O S OH OH HO N

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