SeMPI 2.0

Cluster scaffolds:

O 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
Aurafuron A 0 0.72 0.51 0.8 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
lycosantalonol 7 0.66 0.46 0.73 1.0 Non detected. MIBiG Source CC(C)=CCCC(C)(O)C(=O)CC[C@]1(C)C2CC3C(C2)C31C view lycosantalonol HO O
Malleilactone 8 0.66 0.45 0.73 1.0 Non detected. MIBiG Source CCCCCCC/C=C(C)/C(O)=C1\C=C(C(=O)CC)OC1=O view Malleilactone OH O O O
chaetoviridin 9 0.66 0.47 0.71 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
E-837 1 0.71 0.55 0.76 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
herboxidiene 2 0.7 0.53 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
Abyssomicin C 3 0.69 0.44 0.8 1.0 Non detected. 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
fusarin 4 0.68 0.54 0.7 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
ebelactone 5 0.67 0.5 0.72 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
momilactone 6 0.66 0.44 0.75 1.0 Non detected. MIBiG Source C=C[C@]1(C)CC[C@@H]2C(=C[C@H]3OC(=O)[C@@]4(C)C(=O)CC[C@@]2(C)[C@@H]34)C1 view momilactone O O O H H H
E-492 10 0.66 0.5 0.7 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
piericidin A1 11 0.65 0.45 0.72 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
E-975 12 0.65 0.49 0.69 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
lankacidin 13 0.64 0.46 0.69 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
eicosapentaenoic acid 14 0.64 0.45 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
galbonolide A 15 0.64 0.47 0.68 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
equisetin 16 0.64 0.46 0.68 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
jerangolid D 17 0.64 0.49 0.66 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
fusaridione A 18 0.63 0.45 0.68 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
myxalamid 19 0.63 0.45 0.68 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
deschloro-merochlorin A 20 0.63 0.44 0.68 1.0 Non detected. MIBiG Source CC(C)=CCC[C@@]1(C)[C@@H]2C(=O)c3c(O)cc(O)cc3[C@@]3(CC(=C(C)C)C[C@H]31)C2=O view deschloro-merochlorin A O OH OH O H H
Pellasoren 21 0.63 0.45 0.67 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
jerangolid A 22 0.63 0.47 0.65 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
merochlorin A 23 0.62 0.44 0.67 1.0 Non detected. MIBiG Source CC(C)=CCC[C@]1(C)[C@@H]2CC(=C(C)C)C[C@]23C(=O)[C@@]1(Cl)C(=O)c1c(O)cc(O)cc13 view merochlorin A O Cl O OH HO H
4´-oxomacrophorin E 24 0.62 0.45 0.65 1.0 Non detected. MIBiG Source C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1C(=O)C(COC(=O)CC(=O)O)=CC2=O view 4´-oxomacrophorin E O O O O O OH O H H
monascorubrin 25 0.62 0.45 0.65 1.0 Non detected. MIBiG Source C/C=C/C1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1 view monascorubrin O O O O O
ambruticin 26 0.62 0.48 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
chlorotonil 27 0.62 0.47 0.64 1.0 Non detected. MIBiG Source CC1=C[C@@H](C)[C@@H]2[C@H](C=C[C@@H]3[C@H]2C(=O)C(Cl)(Cl)C(=O)[C@H](C)C(=O)O[C@@H](C)/C=C\C=C/[C@H]3C)C1 view chlorotonil O Cl Cl O O O H H H H
ankaflavin 28 0.61 0.44 0.64 1.0 Non detected. MIBiG Source C/C=C/C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H](C(=O)CCCCCCC)[C@H]1C2 view ankaflavin O O O O O H
Thailanstatin A 29 0.61 0.45 0.63 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
xenolozoyenone 30 0.61 0.46 0.62 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
rubropunctatin 31 0.59 0.47 0.58 1.0 Non detected. MIBiG Source C/C=C/C1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1 view rubropunctatin O O O O O
monascin 32 0.59 0.46 0.58 1.0 Non detected. MIBiG Source C/C=C/C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H](C(=O)CCCCC)[C@H]1C2 view monascin O O O O O H
Macbecin I 33 0.58 0.45 0.57 1.0 Non detected. MIBiG Source CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@@H](OC(N)=O)/C(C)=C\[C@H](C)[C@H]1OC)C2=O view Macbecin I O O O NH O O H2N O O O
alpha-lipomycin 34 0.58 0.46 0.56 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
yanuthone D 35 0.58 0.5 0.54 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
botryenalol 36 0.57 0.45 0.56 1.0 Non detected. MIBiG Source CC(=O)O[C@H]1C[C@@H](C)C(C=O)=C2[C@@H]1C(C)(C)C[C@]2(C)CO view botryenalol O O O HO H
botryendial 37 0.57 0.45 0.56 1.0 Non detected. MIBiG Source CC(=O)O[C@H]1C[C@@H](C)C(C=O)=C2[C@@H]1C(C)(C)C[C@]2(C)C=O view botryendial O O O O H
Kalimantacin A 38 0.57 0.45 0.55 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
geldanamycin 39 0.57 0.44 0.55 1.0 Non detected. MIBiG Source COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(/C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(\C)C(=O)NC(=CC1=O)C2=O view geldanamycin O O OH O H2N O O O NH O O
9-methylstreptimidone 40 0.56 0.46 0.53 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
corallopyronin 41 0.56 0.44 0.53 1.0 Non detected. MIBiG Source C/C=C/C/C=C(\C)C(O)CC/C(C)=C/C=C(C)/C(O)=C1/C(=O)C=C([C@H](C)CC/C=C/NC(=O)OC)OC1=O view corallopyronin OH OH O NH O O O O
isobongkrekic acid 42 0.56 0.52 0.48 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
coronatine 43 0.54 0.46 0.48 1.0 Non detected. 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
bongkrekic acid 44 0.54 0.48 0.47 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
fumagillin 45 0.53 0.45 0.47 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
botcinic acid 46 0.52 0.46 0.45 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
AF-toxin 47 0.5 0.49 0.39 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
cystargolide A 48 0.41 0.44 0.24 1.0 Non detected. 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
phytocassane 49 None 0.46 None 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 None

© 2018 Pharmaceutical Bioinformatics