SeMPI 2.0

Cluster scaffolds:

OH OH OH 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
myxalamid 37 0.47 0.47 0.58 0.0 Glyco:0/3 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
E-492 0 0.61 0.58 0.79 0.0 Glyco:0/3 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
E-975 1 0.6 0.57 0.77 0.0 Glyco:0/3 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
betaenone B 2 0.59 0.49 0.81 0.0 Glyco:0/3 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 A 3 0.58 0.48 0.8 0.0 Glyco:0/3 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 4 0.58 0.5 0.79 0.0 Glyco:0/3 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
herboxidiene 5 0.58 0.5 0.78 0.0 Glyco:0/3 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
ebelactone 6 0.58 0.54 0.75 0.0 Glyco:0/3 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
Abyssomicin C 7 0.57 0.46 0.8 0.0 Glyco:0/3 MIBiG Source C[C@@H]1C/C=C\[C@@H]2[C@@H](O)[C@@H]3OC4=C(C(=O)O[C@]42C[C@H]3C)C(=O)[C@H](C)C1 view Abyssomicin C OH O O O O H H H H
gibberellin A7 8 0.56 0.45 0.78 0.0 Glyco:0/3 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
brefeldin A 9 0.56 0.47 0.77 0.0 Glyco:0/3 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
cyclooctatin 10 0.56 0.46 0.77 0.0 Glyco:0/3 MIBiG Source CC(C)C1CCC2(C)CC3C(CO)CC(O)C3C(C)(O)C/C=C/12 view cyclooctatin HO OH HO
Aurafuron A 11 0.56 0.62 0.65 0.0 Glyco:0/3 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
gibberellin A3 12 0.55 0.46 0.76 0.0 Glyco:0/3 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
lycosantalonol 13 0.55 0.47 0.74 0.0 Glyco:0/3 MIBiG Source CC(C)=CCCC(C)(O)C(=O)CC[C@]1(C)C2CC3C(C2)C31C view lycosantalonol HO O
chaetomugilin 14 0.54 0.48 0.73 0.0 Glyco:0/3 MIBiG Source C[C@@H](O)[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@@]4(O)[C@H](C(=O)O[C@H](C)[C@H]4C)[C@H]3C2=CO1 view chaetomugilin OH Cl O O OH O O O H H
equisetin 15 0.54 0.5 0.71 0.0 Glyco:0/3 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
Borrelidin 16 0.54 0.49 0.71 0.0 Glyco:0/3 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
phytocassane 17 0.53 0.48 0.71 0.0 Glyco:0/3 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 18 0.53 0.49 0.69 0.0 Glyco:0/3 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
Kendomycin 19 0.52 0.44 0.7 0.0 Glyco:0/3 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
chaxamycin B 20 0.52 0.46 0.69 0.0 Glyco:0/3 MIBiG Source CC1=C2NC(=O)/C=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(/C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O view chaxamycin B NH O HO HO HO OH O OH O O H H H H H H H H H
fusarin 21 0.52 0.46 0.69 0.0 Glyco:0/3 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
Caryoynencin 22 0.52 0.48 0.68 0.0 Glyco:0/3 MIBiG Source C#CC#CC#CC#C/C=C/C=C/C(O)CCCCC(=O)O view Caryoynencin OH O OH
ambruticin 23 0.52 0.5 0.66 0.0 Glyco:0/3 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-837 24 0.52 0.56 0.63 0.0 Glyco:0/3 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
chaxamycin A 25 0.51 0.46 0.68 0.0 Glyco:0/3 MIBiG Source CC1=C2NC(=O)/C=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(/C)C(=O)c3c(O)c(C)c(O)c(c3C1=O)C2=O view chaxamycin A NH O OH OH OH OH O OH HO O O H H H H H H H H H
chaxamycin C 26 0.51 0.45 0.68 0.0 Glyco:0/3 MIBiG Source CC1=C2NC(=O)/C=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](CO)/C=C(/C)C(=O)c3c(O)c(C)c(O)c(c3C1=O)C2=O view chaxamycin C NH O OH OH OH OH OH O OH HO O O H H H H H H H H H
fostriecin 27 0.5 0.45 0.66 0.0 Glyco:0/3 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
chaetoviridin 28 0.5 0.45 0.66 0.0 Glyco:0/3 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
heronamide D 29 0.5 0.49 0.64 0.0 Glyco:0/3 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
Dorrigocin A 30 0.5 0.47 0.64 0.0 Glyco:0/3 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 31 0.5 0.47 0.64 0.0 Glyco:0/3 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
Spirangien A1 32 0.5 0.48 0.63 0.0 Glyco:0/3 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
heronamide A 33 0.49 0.47 0.62 0.0 Glyco:0/3 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 E 34 0.48 0.46 0.62 0.0 Glyco:0/3 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 B 35 0.48 0.45 0.62 0.0 Glyco:0/3 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
alpha-lipomycin 36 0.48 0.49 0.47 0.5 Glyco:1/3 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
botcinic acid 38 0.47 0.55 0.52 0.0 Glyco:0/3 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
xenolozoyenone 39 0.46 0.45 0.59 0.0 Glyco:0/3 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
FD-891 40 0.46 0.45 0.59 0.0 Glyco:0/3 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
JBIR-100 41 0.46 0.45 0.58 0.0 Glyco:0/3 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
Elansolid A1 42 0.46 0.49 0.55 0.0 Glyco:0/3 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
9-methylstreptimidone 43 0.45 0.45 0.57 0.0 Glyco:0/3 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
macrobrevin 44 0.44 0.46 0.53 0.0 Glyco:0/3 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
oxazolomycin 45 0.42 0.45 0.5 0.0 Glyco:0/3 MIBiG Source CO[C@@H](C[C@@H](C)C(O)/C=C/C=C/CNC(=O)C(C)(C)C(O)/C(C)=C\C=C/C=C/Cc1cnco1)[C@]1(O)[C@@H](C)C(=O)N(C)C12COC2=O view oxazolomycin O OH NH O OH N O OH O N O O
coronatine 46 0.4 0.45 0.47 0.0 Glyco:0/3 MIBiG Source CC[C@H]1C[C@@]1(NC(=O)C1=C[C@H](CC)C[C@@H]2C(=O)CC[C@H]12)C(=O)O view coronatine NH O O O OH H H
AF-toxin 47 0.4 0.51 0.41 0.0 Glyco:0/3 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
Gliotoxin 48 0.36 0.47 0.36 0.0 Glyco:0/3 MIBiG Source CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3 view Gliotoxin N O OH N O OH S S H
cystargolide A 49 0.29 0.45 0.25 0.0 Glyco:0/3 MIBiG Source CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1OC(=O)[C@H]1C(C)C)C(C)C)C(=O)O view cystargolide A NH O NH O O O O OH

© 2018 Pharmaceutical Bioinformatics