SeMPI 2.0

Cluster scaffolds:

OH OH OH OH OH 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
enacyloxin 31 0.5 0.49 0.63 0.0 Glyco:0/3 * 6-Ring:0/1 MIBiG Source CC/C=C/[C@@H](OC(N)=O)[C@@H](Cl)[C@H](O)CC(=O)C(O)C(O)[C@H](C)/C(Cl)=C/C=C/C=C(C)/C=C/C=C/C(=O)O[C@@H]1C[C@@H](C(=O)O)CC[C@@H]1O view enacyloxin O NH2 O Cl OH O OH OH Cl O O O OH OH
heronamide A 32 0.5 0.51 0.62 0.0 Glyco:0/3 * 6-Ring:0/1 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
Thuggacin A 33 0.5 0.53 0.61 0.0 Glyco:0/3 * 6-Ring:0/1 MIBiG Source C/C=C(C)/C=C(\C)C(O)C(C)[C@@H](O)[C@H](O)[C@@H]1C/C=C\C=C/[C@@H](O)C[C@H](O)[C@@H](C)c2nc(cs2)/C=C(/CCCCCC)C(=O)O1 view Thuggacin A OH OH OH OH OH N S O O
naphthomycin 34 0.49 0.48 0.62 0.0 Glyco:0/3 * 6-Ring:0/1 MIBiG Source C/C1=C/C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C(/C)C(=O)c2c(O)c(C)cc3c2C(=O)C(Cl)=C(NC(=O)/C(C)=C\C=C/C=C\[C@H](C)[C@@H](O)CC1=O)C3=O view naphthomycin OH OH O OH O Cl NH O HO O O H H H H H H
Aurafuron A 35 0.48 0.49 0.6 0.0 Glyco:0/3 * 6-Ring:0/1 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
chaxamycin C 13 0.55 0.49 0.74 0.0 Glyco:0/3 * 6-Ring:0/1 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
tirucalla 14 0.55 0.47 0.74 0.0 Glyco:0/3 * 6-Ring:0/1 MIBiG Source CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C view tirucalla HO H H
chaxamycin B 15 0.55 0.5 0.73 0.0 Glyco:0/3 * 6-Ring:0/1 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
E-975 16 0.55 0.53 0.7 0.0 Glyco:0/3 * 6-Ring:0/1 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
heronamide E 17 0.54 0.48 0.72 0.0 Glyco:0/3 * 6-Ring:0/1 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
pladienolide 18 0.54 0.5 0.71 0.0 Glyco:0/3 * 6-Ring:0/1 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
Dawenol 19 0.54 0.53 0.69 0.0 Glyco:0/3 * 6-Ring:0/1 MIBiG Source C/C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C(C)=C\C(C)C(O)C(C)C(C)OC(C)=O view Dawenol OH O O
macrobrevin 20 0.54 0.54 0.67 0.0 Glyco:0/3 * 6-Ring:0/1 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
alpha-lipomycin 21 0.54 0.52 0.59 0.4 Glyco:1/3 * 6-Ring:0/1 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
E-492 22 0.53 0.51 0.68 0.0 Glyco:0/3 * 6-Ring:0/1 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
Etnangien 23 0.52 0.5 0.66 0.0 Glyco:0/3 * 6-Ring:0/1 MIBiG Source COC1C(C)C(O)CC(=O)OC(C(C)C(O)/C=C(C)/C=C/C=C/C=C/C=C/C=C/CC(O)/C=C(\C)CCC(=O)O)CC(O)CCCC(O)C/C=C\C=C/CC(C)C(O)C1C view Etnangien O OH O O OH OH O HO HO OH OH
heronamide B 24 0.52 0.5 0.66 0.0 Glyco:0/3 * 6-Ring:0/1 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
Elansolid A1 25 0.52 0.54 0.64 0.0 Glyco:0/3 * 6-Ring:0/1 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
halstoctacosanolide 26 0.52 0.48 0.58 0.4 Glyco:0/3 * 6-Ring:1/1 MIBiG Source CCC(O)C(C)C(O)CC(O)C(O)/C=C(\C)CC(C)C1CC(O)C(C)/C=C\C=C/CC(C)C(=O)CC2CCC(C)C(O)(C/C=C(C)\C=C(\C)C(O)C(=O)/C=C(/C)C(=O)O1)O2 view halstoctacosanolide OH OH OH OH HO O OH OH O O O O
heronamide D 27 0.51 0.49 0.66 0.0 Glyco:0/3 * 6-Ring:0/1 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
heronamide C 28 0.51 0.49 0.66 0.0 Glyco:0/3 * 6-Ring:0/1 MIBiG Source CCC/C=C\C=C/C[C@H]1C/C=C\C=C(C)/C=C\C=C/[C@H](O)[C@H](O)/C=C(C)\C=C/C=C\C(=O)N1 view heronamide C OH OH O NH
filipin 29 0.51 0.5 0.64 0.0 Glyco:0/3 * 6-Ring:0/1 MIBiG Source CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C\C=C/C=C\C=C/C=C(/C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O view filipin OH O O HO OH OH OH OH OH OH HO
E-837 30 0.5 0.49 0.63 0.0 Glyco:0/3 * 6-Ring:0/1 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
BE-14106 36 0.48 0.49 0.6 0.0 Glyco:0/3 * 6-Ring:0/1 MIBiG Source CCC/C=C/CC1C/C=C\C=C(C)/C=C\C=C/C(O)C(O)/C=C(C)\C=C/C=C\C(=O)N1 view BE-14106 OH OH O NH
Bafilomycin B1 0 0.64 0.51 0.8 0.4 Glyco:0/3 * 6-Ring:1/1 MIBiG Source CO/C1=C/C(C)=C\[C@@H](C)[C@@H](O)[C@H](C)C/C(C)=C\C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O view Bafilomycin B1 O HO O OH HO OH O O O
JBIR-100 1 0.64 0.51 0.79 0.4 Glyco:0/3 * 6-Ring:1/1 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
nemadectin 2 0.63 0.48 0.81 0.33 Glyco:0/3 * 6-Ring:2/1 MIBiG Source CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C4\CO[C@H]([C@@H]1O)[C@@]42O)OC1(C3)C[C@H](O)[C@H](C)[C@@H](/C(C)=C/C(C)C)O1 view nemadectin O O O HO HO O OH O H H H H
concanamycin A 3 0.63 0.52 0.77 0.4 Glyco:0/3 * 6-Ring:1/1 MIBiG Source C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)C/C(C)=C\C=C/[C@@H]2OC)C[C@@H](O)[C@@H]1C view concanamycin A O OH OH O O O OH OH O OH
FD-891 4 0.6 0.57 0.78 0.0 Glyco:0/3 * 6-Ring:0/1 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
Kendomycin 5 0.6 0.48 0.73 0.4 Glyco:0/3 * 6-Ring:1/1 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
ambruticin 6 0.6 0.5 0.72 0.4 Glyco:0/3 * 6-Ring:1/1 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
Spirangien A1 7 0.58 0.48 0.72 0.33 Glyco:0/3 * 6-Ring:2/1 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
reveromycin 8 0.57 0.5 0.69 0.33 Glyco:0/3 * 6-Ring:2/1 MIBiG Source CCCC[C@@]1(OC(=O)CCC(=O)O)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)C(C)/C=C/C(=O)O)O2)O[C@H]1/C=C/C(C)=C/C(=O)O view reveromycin O O O HO OH O HO O O O OH
Thalianol 9 0.56 0.47 0.76 0.0 Glyco:0/3 * 6-Ring:0/1 MIBiG Source CC(C)=CCC/C(C)=C/CC[C@@H](C)[C@@]1(C)CCC2=C1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C view Thalianol OH H
macrolactin 1b 10 0.56 0.47 0.67 0.4 Glyco:1/3 * 6-Ring:0/1 MIBiG Source C[C@@H]1CCC/C=C\C=C/[C@H](O)C[C@@H](O)C/C=C\C=C/[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 view macrolactin 1b HO OH O O OH OH OH OH O O
meridamycin 11 0.56 0.49 0.65 0.4 Glyco:0/3 * 6-Ring:1/1 MIBiG Source CC/C1=C/C[C@@H](/C(C)=C/[C@@H](C)[C@@H](C)O)OC(=O)C2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](O)[C@H](C)[C@@H](O)C[C@@H](O)C[C@H](O)/C(C)=C\[C@@H](C)CC(C)[C@@H]1O view meridamycin OH O O N O O OH O HO HO HO OH OH H
chaxamycin A 12 0.55 0.49 0.74 0.0 Glyco:0/3 * 6-Ring:0/1 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
Dorrigocin B 37 0.47 0.47 0.59 0.0 Glyco:0/3 * 6-Ring:0/1 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
13-epi-Dorrigocin A 38 0.47 0.47 0.59 0.0 Glyco:0/3 * 6-Ring:0/1 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 0.47 0.47 0.59 0.0 Glyco:0/3 * 6-Ring:0/1 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
Cmc-thuggacin A 40 0.47 0.49 0.58 0.0 Glyco:0/3 * 6-Ring:0/1 MIBiG Source C/C=C(C)/C=C(\C)CC(C)C(O)C(O)C1C/C=C\C=C/C(O)CC(O)C(CO)c2nc(cs2)/C=C(/C)C(=O)O1 view Cmc-thuggacin A OH OH OH OH OH N S O O
Cmc-thuggacin B 41 0.47 0.49 0.58 0.0 Glyco:0/3 * 6-Ring:0/1 MIBiG Source C/C=C(C)/C=C(\C)CC(C)C1OC(=O)/C(C)=C\c2csc(n2)C(CO)C(O)CC(O)/C=C\C=C/CC(O)C1O view Cmc-thuggacin B O O S N HO HO HO OH OH
lankacidin 42 0.47 0.5 0.57 0.0 Glyco:0/3 * 6-Ring:0/1 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
tautomycetin 43 0.46 0.48 0.57 0.0 Glyco:0/3 * 6-Ring:0/1 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
tautomycetin 44 0.46 0.48 0.57 0.0 Glyco:0/3 * 6-Ring:0/1 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
myxalamid 45 0.46 0.51 0.53 0.0 Glyco:0/3 * 6-Ring:0/1 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
mycolactone 46 0.46 0.54 0.52 0.0 Glyco:0/3 * 6-Ring:0/1 MIBiG Source C/C1=C/C[C@H]([C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O)OC(=O)CCC[C@H](OC(=O)/C=C/C(C)=C/C(C)=C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O)[C@@H](C)C1 view mycolactone OH OH O O O O OH OH OH
corallopyronin 47 0.44 0.48 0.52 0.0 Glyco:0/3 * 6-Ring:0/1 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
zeaxanthin 48 0.42 0.47 0.48 0.0 Glyco:0/3 * 6-Ring:0/1 MIBiG Source CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 view zeaxanthin HO OH
bacillaene 49 0.37 0.5 0.36 0.0 Glyco:0/3 * 6-Ring:0/1 MIBiG Source C/C(=C/C=C/C=C/C(C)C(=O)O)NC(=O)CC(O)/C(C)=C\C=C/C=C(C)/C=C/C=C\CCCNC(=O)C(O)CC(C)C view bacillaene O OH NH O OH NH O OH

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