SeMPI 2.0

Cluster scaffolds:

OH O NH OH OH O O N

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
fusaridione A 9 0.59 0.5 0.55 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
phytocassane 10 0.59 0.51 0.54 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
Chondrochloren 29 0.54 0.49 0.47 1.0 Non detected. MIBiG Source CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)/C(C)=C/[C@@H](OC)[C@@H](O)[C@@H](OC)C(=O)N/C=C\c1ccc(O)c(Cl)c1 view Chondrochloren HO O O OH O O NH OH Cl
Dorrigocin B 30 0.54 0.49 0.47 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
4´-oxomacrophorin A 31 0.54 0.5 0.46 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(CO)=CC2=O view 4´-oxomacrophorin A O O OH O H H
macrophorin A 32 0.54 0.5 0.46 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
E-492 33 0.54 0.49 0.46 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
myxalamid 34 0.54 0.49 0.46 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
Cinnabaramide 0 0.65 0.49 0.69 1.0 Non detected. MIBiG Source CCCCCC[C@H]1C(=O)N[C@@]2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@@]12C view Cinnabaramide O NH OH O O
cycloheximide 1 0.63 0.49 0.65 1.0 Non detected. MIBiG Source C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1 view cycloheximide O OH O NH O
cornexistin 2 0.62 0.48 0.62 1.0 Non detected. MIBiG Source C/C=C1/CC2=C(C(=O)OC2=O)[C@@H](CCC)[C@H](O)C(=O)C[C@@H]1O view cornexistin O O O HO O OH
FR901464 3 0.61 0.47 0.61 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@](C)(O)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C view FR901464 O O O NH O OH O OH O
9-methylstreptimidone 4 0.61 0.52 0.58 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
sirodesmin 5 0.6 0.48 0.59 1.0 Non detected. MIBiG Source CC(=O)O[C@@H]1[C@]2(C[C@H]3N4C(=O)[C@@]5(CO)S[C@]4(C[C@@]13O)C(=O)N5C)O[C@H](C)C(C)(C)C2=O view sirodesmin O O N O OH S OH O N O O H
equisetin 6 0.6 0.52 0.57 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
betaenone B 7 0.6 0.55 0.53 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
lankacidin 8 0.59 0.51 0.55 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
cyclooctatin 11 0.59 0.54 0.52 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
diaphorin 12 0.58 0.48 0.56 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
ebelactone 13 0.58 0.51 0.52 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
betaenone C 14 0.58 0.53 0.51 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
betaenone A 15 0.57 0.49 0.52 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
lycosantalonol 16 0.57 0.51 0.51 1.0 Non detected. MIBiG Source CC(C)=CCCC(C)(O)C(=O)CC[C@]1(C)C2CC3C(C2)C31C view lycosantalonol HO O
Kalimantacin A 17 0.56 0.48 0.52 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
17-deoxyaphidicolin 18 0.56 0.47 0.51 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
8,9-dihydro-9R-hydroxy-LTM 19 0.56 0.5 0.5 1.0 Non detected. MIBiG Source C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C\CC/C=C\C[C@@H](O)[C@@H]1C view 8,9-dihydro-9R-hydroxy-LTM O OH O NH O O O HO
8,9-dihydro-8S-hydroxy-LTM 20 0.56 0.49 0.5 1.0 Non detected. MIBiG Source C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C\CC/C=C\[C@@H](O)C[C@@H]1C view 8,9-dihydro-8S-hydroxy-LTM O OH O NH O O O OH
8,9-dihydro-LTM 21 0.56 0.49 0.5 1.0 Non detected. MIBiG Source C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C\CC/C=C\CC[C@@H]1C view 8,9-dihydro-LTM O OH O NH O O O
nosperin 22 0.56 0.52 0.49 1.0 Non detected. MIBiG Source C=C1C[C@](OC)([C@H](O)C(=O)N/C=C/C(CO)[C@@H](O)C(C)C(=O)N2CCC[C@H]2[C@H](O)CC(N)=O)O[C@H](C)[C@@H]1C view nosperin O OH O NH HO OH O N OH H2N O O
Lactimidomycin 23 0.55 0.48 0.5 1.0 Non detected. MIBiG Source C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C\CC/C=C\C=C/[C@@H]1C view Lactimidomycin O OH O NH O O O
gulmirecin A 24 0.55 0.49 0.49 1.0 Non detected. MIBiG Source C/C=C(/C)[C@H]1C/C=C(/C)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(=O)CC(C)C)C(=O)C[C@@H](O)[C@H](C)C(=O)O1 view gulmirecin A O O HO OH OH O O O OH O O
Aurafuron A 25 0.55 0.51 0.47 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
fusarin 26 0.55 0.51 0.47 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
E-837 27 0.55 0.5 0.47 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
actinonin 28 0.55 0.55 0.43 1.0 Non detected. MIBiG Source CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C view actinonin O NH OH O NH O N HO
E-975 35 0.54 0.5 0.45 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
galbonolide A 36 0.53 0.49 0.45 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
fengycin 37 0.53 0.47 0.45 1.0 Non detected. MIBiG Source C[C@]12CCC(=O)C[C@H]1CCC1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O view fengycin O O O OH H
13-epi-Dorrigocin A 38 0.53 0.49 0.44 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 39 0.53 0.49 0.44 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
Rakicidin D 40 0.53 0.51 0.43 1.0 Non detected. MIBiG Source C=C1/C=C\C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)OC([C@H](C)CCCCCC)[C@H](C)C(=O)N1 view Rakicidin D O N O NH HO NH2 O O O O NH
monacolin K 41 0.52 0.48 0.43 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
compactin 42 0.52 0.48 0.43 1.0 Non detected. MIBiG Source CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 view compactin O O OH O O H
lovastatin 43 0.52 0.47 0.43 1.0 Non detected. MIBiG Source CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 view lovastatin O O OH O O H
eponemycin 44 0.52 0.56 0.37 1.0 Non detected. MIBiG Source C=C(C)C[C@H](NC(=O)C(CO)NC(=O)CCCCC(C)C)C(=O)[C@@]1(CO)CO1 view eponemycin NH O OH NH O O OH O
tautomycetin 45 0.51 0.48 0.41 1.0 Non detected. MIBiG Source C=C/C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)CC view tautomycetin O OH O HO O O OH O O O
tautomycetin 46 0.51 0.48 0.41 1.0 Non detected. MIBiG Source C=C/C(=C/C(=O)CC(C)CC(C)CCC(O)C(C)C(=O)CC(O)C(C)C(C)OC(=O)CC(O)C1=C(C)C(=O)OC1=O)CC view tautomycetin O OH O HO O O OH O O O
Matlystatin A 47 0.5 0.48 0.39 1.0 Non detected. MIBiG Source CCCCCC(CC(=O)NO)C(=O)N1NCCCC1C(=O)NC(C(=O)CCSCC(NC(C)=O)C(=O)O)C(C)CC view Matlystatin A O NH HO O N NH O NH O S NH O O OH
maklamicin 48 0.5 0.47 0.39 1.0 Non detected. MIBiG Source C[C@H]1CC[C@@H]2[C@H](C=C[C@H]3[C@H](C)/C=C\C[C@]4(C)C=C(CO)[C@H](C[C@@H](C)O)C[C@]45OC(=O)/C(=C(\O)[C@@]23C)C5=O)C1 view maklamicin OH OH O O OH O H H H
epoxomicin 49 0.49 0.49 0.36 1.0 Non detected. MIBiG Source CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O view epoxomicin NH O N O O NH O NH O O HO

© 2018 Pharmaceutical Bioinformatics