SeMPI 2.0

Cluster scaffolds:

OH OH OH OH OH O OH OH 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
concanamycin A 0 0.64 0.66 0.79 0.0 Glyco:0/3 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
Bafilomycin B1 1 0.63 0.61 0.8 0.0 Glyco:0/3 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
FD-891 2 0.61 0.55 0.81 0.0 Glyco:0/3 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
chaxamycin C 3 0.59 0.51 0.79 0.0 Glyco:0/3 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
chaxamycin A 4 0.58 0.51 0.78 0.0 Glyco:0/3 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
chaxamycin B 5 0.58 0.51 0.77 0.0 Glyco:0/3 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
JBIR-100 6 0.57 0.59 0.7 0.0 Glyco:0/3 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
Spirangien A1 7 0.56 0.56 0.71 0.0 Glyco:0/3 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
brasilinolide C 8 0.56 0.46 0.64 0.5 Glyco:1/3 MIBiG Source C[C@@H]1O[C@@H](O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C\C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@]3(O)O[C@H](C[C@@H](O)C[C@H](O)CCC[C@H](O)[C@@H]4O[C@H]4[C@@H]2C)C[C@H](O)[C@H]3O)C[C@H](O)[C@@H]1O view brasilinolide C O O OH OH O O OH OH OH OH OH O OH OH HO O OH OH OH OH H H H
meridamycin 9 0.54 0.55 0.66 0.0 Glyco:0/3 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
tetronasin 10 0.53 0.45 0.73 0.0 Glyco:0/3 MIBiG Source CO[C@@H](C)[C@H]1C[C@H](C)[C@H]([C@@H](C)/C=C/[C@@H]2CC[C@@H](C)[C@H](/C(=C/[C@H]3CCC[C@@H](C)[C@@H]3[C@H](C)/C(O)=C3/C(=O)COC3=O)CO)O2)O1 view tetronasin O OH O O O OH O O
salinomycin 11 0.53 0.48 0.71 0.0 Glyco:0/3 MIBiG Source CC[C@@H](C(=O)O)C1CC[C@H](C)[C@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@@]3(C=C[C@@H](O)[C@@]4(CC[C@@](C)([C@H]5CC[C@](O)(CC)[C@H](C)O5)O4)O3)[C@H](C)C[C@@H]2C)O1 view salinomycin O OH HO O O HO OH O O O O
Kendomycin 12 0.53 0.48 0.71 0.0 Glyco:0/3 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 13 0.53 0.46 0.71 0.0 Glyco:0/3 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
oligomycin 14 0.53 0.51 0.68 0.0 Glyco:0/3 MIBiG Source CC[C@@H]1/C=C\C=C/C[C@H](C)[C@@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)/C=C\C(=O)O[C@H]2[C@@H](C)[C@@H](CC1)O[C@@]1(CC[C@@H](C)[C@@H](C[C@H](C)O)O1)[C@@H]2C view oligomycin HO HO O HO O OH O O O OH O H H H
tetrocarcin A 15 0.53 0.47 0.58 0.5 Glyco:1/3 MIBiG Source COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(/C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)OC4(CC(C=O)=C[C@H](O)[C@H]4/C=C\2C)C3=O)C[C@]1(C)[N+](=O)[O-] view tetrocarcin A O O NH O O OH O OH O O HO O N+ O O- H H H H
nemadectin 16 0.52 0.49 0.67 0.0 Glyco:0/3 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
Etnangien 17 0.52 0.52 0.64 0.0 Glyco:0/3 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
rimocidin 18 0.52 0.46 0.57 0.5 Glyco:1/3 MIBiG Source CCC[C@@H]1C/C=C\C=C/C=C\C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)CCCC(=O)C[C@@H](O)[C@H](CC)C(=O)O1)C[C@H](O)[C@H]2C(=O)O view rimocidin O O OH H2N OH O OH OH O OH O O HO O HO H
FK520 19 0.5 0.47 0.65 0.0 Glyco:0/3 MIBiG Source CC[C@@H]1/C=C(/C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC view FK520 O O OH O O N O O OH O OH O O H H
filipin 20 0.5 0.49 0.64 0.0 Glyco:0/3 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
halstoctacosanolide 21 0.5 0.54 0.6 0.0 Glyco:0/3 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
alpha-lipomycin 22 0.5 0.48 0.51 0.5 Glyco:1/3 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
Erythromycin D 23 0.5 0.46 0.45 0.8 Glyco:2/3 MIBiG Source CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C view Erythromycin D O O O OH HO O O O N OH OH O OH
Erythromycin C 24 0.5 0.46 0.45 0.8 Glyco:2/3 MIBiG Source CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O view Erythromycin C O O O OH HO O O O N OH OH O OH HO
Erythromycin B 25 0.5 0.46 0.45 0.8 Glyco:2/3 MIBiG Source CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C view Erythromycin B O O O O HO O O O N OH OH O OH
FK506 26 0.49 0.46 0.64 0.0 Glyco:0/3 MIBiG Source C=CC[C@@H]1/C=C(/C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC view FK506 O O OH O O N O O OH O OH O O H H
heronamide A 27 0.49 0.46 0.63 0.0 Glyco:0/3 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
heronamide D 28 0.49 0.46 0.63 0.0 Glyco:0/3 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
Elansolid A1 29 0.49 0.5 0.6 0.0 Glyco:0/3 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
nystatin A1 30 0.49 0.46 0.51 0.5 Glyco:1/3 MIBiG Source C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C\C=C/C=C\C=C/CC/C=C\C=C/[C@H](C)[C@@H](O)[C@H]1C)O2 view nystatin A1 O O HO OH OH OH OH OH OH O OH O O OH NH2 HO HO O H
erythromycin 31 0.49 0.46 0.44 0.8 Glyco:2/3 MIBiG Source CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O view erythromycin O O O O HO O O O N OH OH O OH HO
aldgamycin J 32 0.49 0.45 0.44 0.8 Glyco:2/3 MIBiG Source CO[C@H]1[C@H](OCC2C(C)OC(=O)/C=C\C(C)C(O[C@@H]3O[C@H](C)C[C@](O)([C@H](C)O)[C@H]3O)C(C)C[C@](C)(O)C(=O)CCC3OC32)O[C@H](C)[C@@H](O)[C@H]1OC view aldgamycin J O O O O O O OH OH OH OH O O O HO O
elaiophylin 33 0.49 0.46 0.43 0.8 Glyco:2/3 MIBiG Source CC[C@@H]1[C@@H](C)O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C\C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C\C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1 view elaiophylin O OH OH O O OH HO O HO OH O O O O O OH OH O
Dawenol 34 0.48 0.46 0.61 0.0 Glyco:0/3 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
patellazole 35 0.48 0.46 0.61 0.0 Glyco:0/3 MIBiG Source CCC(C)OC(=O)C1(C)CCC(C)CC(O)C(C)C(=O)C(C)/C=C\CC(C)C(O)C(O)C(OC)/C(C)=C\C=C/C(C)C(C(C)(O)/C=C(/C)Cc2csc(C3(C)OC3C)n2)OC1=O view patellazole O O HO O OH OH O OH S O N O O
dephosphonocalyculin A 36 0.48 0.51 0.58 0.0 Glyco:0/3 MIBiG Source [C-]#[N+]/C=C(C)\C=C\C=C(C)\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](OC)[C@H]1OC2(C[C@@H](O)[C@H](C)[C@H](C/C=C/c3coc([C@@H](C)CCNC(=O)[C@@H](O)[C@@H](O)[C@H](COC)N(C)C)n3)O2)C(C)(C)[C@H]1O view dephosphonocalyculin A C- N+ OH OH O O OH O NH O OH OH O N N O OH
Amphotericin B 37 0.48 0.46 0.5 0.5 Glyco:1/3 MIBiG Source CC1OC(O[C@H]2/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C2)O3)C(O)C(N)C1O view Amphotericin B O O HO O O OH OH OH OH OH OH OH O OH O OH NH2 OH H
calyculin A 38 0.47 0.49 0.58 0.0 Glyco:0/3 MIBiG Source COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C\C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C view calyculin A O HO OH O NH N O OH O OH HO N O O P O HO OH O N
macrobrevin 39 0.47 0.54 0.54 0.0 Glyco:0/3 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
myxovirescin 40 0.46 0.45 0.59 0.0 Glyco:0/3 MIBiG Source CCC[C@@H]1OC(=O)[C@@H](C)C[C@H](C)CCCCC(=O)CCC[C@@H](CC)/C=C\C=C(\COC)CC[C@@H](O)[C@@H](O)C[C@H](O)CNC1=O view myxovirescin O O O O OH OH OH NH O
tautomycetin 41 0.46 0.46 0.58 0.0 Glyco:0/3 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 42 0.46 0.46 0.58 0.0 Glyco:0/3 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
clavaric acid 43 0.46 0.46 0.58 0.0 Glyco:0/3 MIBiG Source C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CC(C)(O)CC(=O)O)C(=O)C(C)(C)[C@@H]1CC3 view clavaric acid HO OH O O HO O OH O H
phosphocalyculin A 44 0.45 0.47 0.55 0.0 Glyco:0/3 MIBiG Source [C-]#[N+]/C=C(C)\C=C\C=C(C)\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](OC)[C@H]1OC2(C[C@@H](O)[C@H](C)[C@H](C/C=C/c3coc([C@@H](C)CCNC(=O)[C@@H](O)[C@@H](O)[C@H](COC)N(C)C)n3)O2)C(C)(C)[C@H]1OP(=O)(O)OP(=O)(O)O view phosphocalyculin A C- N+ OH OH O O OH O NH O OH OH O N N O O P O HO O P O OH OH
Cmc-thuggacin A 45 0.45 0.47 0.55 0.0 Glyco:0/3 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
Thuggacin A 46 0.45 0.47 0.55 0.0 Glyco:0/3 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
mycolactone 47 0.45 0.53 0.51 0.0 Glyco:0/3 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
Cmc-thuggacin B 48 0.44 0.45 0.55 0.0 Glyco:0/3 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
kirromycin 49 0.43 0.46 0.51 0.0 Glyco:0/3 MIBiG Source C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(C)/C(O)=C3/C(=O)C=CNC3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C view kirromycin O OH O NH O O OH O NH O OH OH OH OH

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