SeMPI 2.0

Cluster scaffolds:

OH OH

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
viguiepinol 0 0.76 0.5 0.89 1.0 Non detected. MIBiG Source C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]23C)C1 view viguiepinol OH H H
17-deoxyaphidicolin 1 0.75 0.47 0.9 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
ebelactone 2 0.75 0.53 0.86 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
Aphidicolan-16beta-ol 3 0.74 0.46 0.89 1.0 Non detected. MIBiG Source CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@@]12CC[C@@]3(C)O view Aphidicolan-16beta-ol OH H H H
herboxidiene 4 0.74 0.53 0.83 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
phytocassane 5 0.73 0.5 0.84 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 6 0.72 0.52 0.79 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
ent-pimara-8(14),15-diene 7 0.71 0.46 0.82 1.0 Non detected. MIBiG Source C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2CC1 view ent-pimara-8(14),15-diene H H
betaenone A 8 0.71 0.51 0.79 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 9 0.71 0.52 0.78 1.0 Non detected. MIBiG Source CC(C)=CCCC(C)(O)C(=O)CC[C@]1(C)C2CC3C(C2)C31C view lycosantalonol HO O
betaenone B 10 0.7 0.49 0.78 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
(-)-delta-cadinene 11 0.7 0.48 0.78 1.0 Non detected. MIBiG Source CC1=C[C@H]2C(=C(C)CC[C@@H]2C(C)C)CC1 view (-)-delta-cadinene H
betaenone C 12 0.7 0.51 0.76 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
Aurafuron A 13 0.7 0.57 0.73 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
E-837 14 0.7 0.6 0.71 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
cyclizidine 15 0.69 0.49 0.77 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
Abyssomicin C 16 0.69 0.48 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
isotrichotriol 17 0.68 0.48 0.76 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
brefeldin A 18 0.68 0.48 0.75 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
beta-trans-bergamotene 19 0.68 0.47 0.75 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
equisetin 20 0.68 0.5 0.74 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
fusaridione A 21 0.68 0.49 0.74 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
(+)-T-muurolol 22 0.68 0.5 0.73 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
Borrelidin 23 0.68 0.51 0.72 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
apotrichodiol 24 0.67 0.46 0.75 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
pladienolide 25 0.67 0.51 0.71 1.0 Non detected. MIBiG Source CC[C@H](O)[C@@H](C)[C@H]1O[C@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C\[C@@H]1C view pladienolide OH O O O OH OH O O
galbonolide A 26 0.66 0.48 0.71 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
xenolozoyenone 27 0.65 0.47 0.7 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
heronamide D 28 0.65 0.47 0.69 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
E-492 29 0.65 0.54 0.65 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
heronamide A 30 0.64 0.46 0.68 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
SCB3 31 0.64 0.48 0.67 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
monacolin K 32 0.64 0.48 0.66 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
myxalamid 33 0.64 0.5 0.65 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
E-975 34 0.64 0.53 0.64 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
methymycin 35 0.63 0.45 0.67 1.0 Non detected. MIBiG Source CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C\[C@]1(C)O view methymycin O O O O N OH O OH
lovastatin 36 0.63 0.47 0.66 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
botryenalol 37 0.63 0.46 0.66 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
botrydial 38 0.62 0.45 0.65 1.0 Non detected. MIBiG Source CC(=O)O[C@H]1C[C@@H](C)[C@H](C=O)[C@@]2(O)[C@@H]1C(C)(C)C[C@]2(C)C=O view botrydial O O O HO O H
sodorifen 39 0.62 0.47 0.64 1.0 Non detected. MIBiG Source C=C1[C@H](C)[C@@]2(C)C(C)=C(C)[C@](C)(C2C)[C@@H]1C view sodorifen
dihydrobotrydial 40 0.62 0.47 0.64 1.0 Non detected. MIBiG Source CC(=O)O[C@H]1C[C@@H](C)[C@@H]2[C@@H](O)OC[C@@]3(C)CC(C)(C)[C@H]1[C@]23O view dihydrobotrydial O O OH O OH H H
SCB1 41 0.61 0.46 0.63 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
heronamide E 42 0.61 0.46 0.62 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
compactin 43 0.6 0.45 0.62 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
macrobrevin 44 0.6 0.46 0.61 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
heronamide B 45 0.6 0.45 0.61 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
9-methylstreptimidone 46 0.6 0.48 0.6 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
chaetoviridin 47 0.58 0.45 0.58 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
botcinic acid 48 0.54 0.47 0.48 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
Gliotoxin 49 0.54 0.46 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

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