SeMPI 2.0

Cluster scaffolds:

OH OH O O

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
cyclizidine 36 0.62 0.45 0.66 1.0 Non detected. MIBiG Source CC(/C=C/C1CC1)=C\[C@@H]1[C@@H](O)[C@](C)(O)[C@@H]2[C@H]3O[C@H]3CCN21 view cyclizidine OH HO O N H H H
4´-oxomacrophorin A 37 0.62 0.46 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(CO)=CC2=O view 4´-oxomacrophorin A O O OH O H H
brefeldin A 38 0.62 0.52 0.61 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-837 39 0.61 0.45 0.64 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
coronatine 40 0.61 0.47 0.62 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
Aurafuron A 41 0.6 0.47 0.59 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
deoxynivalenol 1 0.71 0.45 0.84 1.0 Non detected. MIBiG Source CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O view deoxynivalenol O HO O OH OH O H H
apotrichodiol 2 0.7 0.48 0.8 1.0 Non detected. MIBiG Source CC1=C[C@@H]2O[C@]3(CO)C[C@H](O)C[C@]3(C)[C@@]2(C)CC1 view apotrichodiol O HO HO H
isotrichotriol 3 0.7 0.47 0.8 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
(+)-T-muurolol 4 0.7 0.48 0.79 1.0 Non detected. MIBiG Source CC1=C[C@@H]2[C@@H](C(C)C)CC[C@@](C)(O)[C@@H]2CC1 view (+)-T-muurolol OH H H
sambucinol 0 0.72 0.48 0.82 1.0 Non detected. MIBiG Source CC1=CC23OC4C(O)C[C@@](C)(C4(CO)O2)C3(C)CC1 view sambucinol O HO HO O
beta-trans-bergamotene 5 0.69 0.46 0.79 1.0 Non detected. MIBiG Source C=C1CC[C@H]2C[C@@H]1[C@]2(C)CCC=C(C)C view beta-trans-bergamotene H H
3-acetyldeoxynivalenol 6 0.69 0.45 0.79 1.0 Non detected. MIBiG Source CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@@H]1O[C@@H]1C=C(C)C(=O)[C@@H](O)[C@@]12CO view 3-acetyldeoxynivalenol O O O O O OH OH H H
(-)-delta-cadinene 7 0.69 0.45 0.79 1.0 Non detected. MIBiG Source CC1=C[C@H]2C(=C(C)CC[C@@H]2C(C)C)CC1 view (-)-delta-cadinene H
albaflavenone 8 0.69 0.47 0.78 1.0 Non detected. MIBiG Source CC1=C2C(=O)C[C@H](C)[C@]23CC[C@@H](C3)C1(C)C view albaflavenone O H
ebelactone 9 0.69 0.48 0.77 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
Abyssomicin C 10 0.69 0.47 0.77 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
coronafacic acid 11 0.69 0.49 0.76 1.0 Non detected. MIBiG Source CC[C@H]1C=C(C(=O)O)[C@H]2CCC(=O)[C@H]2C1 view coronafacic acid O OH O H H
2-methylisoborneol 12 0.68 0.47 0.75 1.0 Non detected. MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol OH
betaenone B 13 0.68 0.5 0.74 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 14 0.68 0.49 0.74 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
lycosantalonol 15 0.67 0.46 0.75 1.0 Non detected. MIBiG Source CC(C)=CCCC(C)(O)C(=O)CC[C@]1(C)C2CC3C(C2)C31C view lycosantalonol HO O
gibberellin A3 16 0.66 0.45 0.73 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
fusaridione A 17 0.66 0.5 0.7 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
equisetin 18 0.66 0.5 0.7 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
cornexistin 19 0.66 0.5 0.69 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
phytocassane 20 0.66 0.52 0.67 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
cyclooctatin 21 0.65 0.45 0.72 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
botryenalol 22 0.65 0.46 0.7 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
SCB3 23 0.65 0.53 0.65 1.0 Non detected. MIBiG Source CCC(C)CCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB3 OH O O HO
SCB1 24 0.65 0.54 0.64 1.0 Non detected. MIBiG Source CC(C)CCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB1 OH O O HO
(+)-eremophilene 25 0.64 0.45 0.7 1.0 Non detected. MIBiG Source C=C(C)C1CCC2=CCCC(C)C2(C)C1 view (+)-eremophilene
momilactone 26 0.64 0.46 0.69 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
SCB2 27 0.64 0.49 0.67 1.0 Non detected. MIBiG Source CCCCCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB2 OH O O HO
citrinin 28 0.64 0.48 0.67 1.0 Non detected. MIBiG Source CC1=C2C(=CO[C@H](C)[C@H]2C)C(=O)C(=C(O)O)C1=O view citrinin O O OH OH O
galbonolide A 29 0.64 0.48 0.66 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
9-methylstreptimidone 30 0.64 0.52 0.64 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
Cinnabaramide 32 0.63 0.46 0.66 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
macrophorin A 33 0.63 0.47 0.65 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
salinosporamide A 34 0.63 0.49 0.64 1.0 Non detected. MIBiG Source C[C@@]12OC(=O)[C@]1(C(O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl view salinosporamide A O O OH NH O Cl
xenolozoyenone 35 0.63 0.49 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
shanorellin 42 0.58 0.46 0.57 1.0 Non detected. MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin HO OH O O
E-492 43 0.58 0.46 0.56 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
Tu 3010 44 0.56 0.45 0.54 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(CC(N)=O)SC(=O)C(CC)=C1O view Tu 3010 H2N O S O OH
U-68204 45 0.56 0.45 0.54 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(CC)SC(=O)C(CC(N)=O)=C1O view U-68204 S O NH2 O OH
Gliotoxin 46 0.56 0.53 0.48 1.0 Non detected. 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
valclavam 47 0.46 0.47 0.32 1.0 Non detected. MIBiG Source CC(C)C(N)C(=O)NC(C(=O)O)C(O)CC1CN2C(=O)CC2O1 view valclavam NH2 O NH O OH OH N O O
2-hydroxyethylclavam 48 0.45 0.45 0.32 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam O O HO N H
cycloheximide 49 None 0.47 None 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 None
A-factor 31 0.64 0.55 0.61 1.0 Non detected. MIBiG Source CC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO view A-factor O O O HO

© 2018 Pharmaceutical Bioinformatics