SeMPI 2.0

Cluster scaffolds:

O * OH * * O * O NH OH * OH * O * * O * * O * * 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
naphthomycin 0 0.61 0.45 0.63 1.0 Non detected. 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
kirromycin 1 0.56 0.46 0.52 1.0 Non detected. 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
FK506 2 0.55 0.45 0.51 1.0 Non detected. 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
Bafilomycin B1 3 0.55 0.46 0.5 1.0 Non detected. 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 4 0.55 0.48 0.49 1.0 Non detected. 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
concanamycin A 5 0.55 0.48 0.49 1.0 Non detected. 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
meridamycin 6 0.55 0.47 0.49 1.0 Non detected. 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
oligomycin 7 0.54 0.51 0.45 1.0 Non detected. 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
patellazole 8 0.53 0.49 0.45 1.0 Non detected. 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
rapamycin 9 0.53 0.49 0.44 1.0 Non detected. MIBiG Source CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C view rapamycin O OH O O O N O O OH O O OH O O H H
chaxamycin A 10 0.52 0.43 0.46 1.0 Non detected. 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
macrobrevin 11 0.52 0.44 0.45 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
salinomycin 12 0.52 0.44 0.45 1.0 Non detected. 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
halstoctacosanolide 13 0.52 0.48 0.43 1.0 Non detected. 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
tetrocarcin A 14 0.52 0.48 0.42 1.0 Non detected. 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
tautomycin 15 0.51 0.45 0.44 1.0 Non detected. MIBiG Source CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@@]2(CC[C@@H]1C)CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C view tautomycin O OH O OH O O O O O HO O O O
nanchangmycin 16 0.51 0.44 0.44 1.0 Non detected. MIBiG Source CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@H]1C view nanchangmycin O O OH O O OH O O O O O OH OH O
chaxamycin B 17 0.5 0.44 0.43 1.0 Non detected. 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
FK520 18 0.5 0.45 0.41 1.0 Non detected. 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
calyculin A 19 0.5 0.47 0.39 1.0 Non detected. 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
dephosphonocalyculin A 20 0.49 0.45 0.4 1.0 Non detected. 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
Spirangien A1 21 0.49 0.44 0.4 1.0 Non detected. 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
sanglifehrin A 22 0.49 0.47 0.38 1.0 Non detected. MIBiG Source CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)[C@@H](C)CC/C=C/C=C(\C)[C@@H]1C/C=C\C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3cccc(O)c3)C(=O)N3CCC[C@H](N3)C(=O)O1)[C@H](C)[C@H](O)[C@@H]2C view sanglifehrin A NH O O OH OH OH O O NH O NH OH O N NH O O OH H
phosphocalyculin A 23 0.49 0.46 0.38 1.0 Non detected. 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
mycolactone 24 0.48 0.46 0.36 1.0 Non detected. 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
versipelostatin 25 0.47 0.45 0.36 1.0 Non detected. MIBiG Source CC/C1=C/[C@H](CO)C[C@@H](C)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3C[C@H](OC)C(O[C@@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)O2)[C@H](C)CCC[C@]2(C)C=C(C)[C@H](C)C[C@]23OC(=O)/C(=C(\O)[C@]2(CC)[C@H]1C(C)=C[C@@H]1[C@@H](O)CC(=O)[C@H](C)[C@H]12)C3=O view versipelostatin <