SeMPI 2.0

Cluster scaffolds:

O N HO O NH O NH O NH OH O NH O O NH O OH O NH O NH OH O NH O NH O NH O NH 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
teixobactin 8 0.61 0.66 0.47 1.0 Non detected. MIBiG Source CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@H]2CN=C(N)N2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC view teixobactin NH O NH O NH OH O NH NH2 O O NH O NH O NH OH O NH O NH O NH N NH2 NH O NH O O
marinostatin 9 0.6 0.63 0.48 1.0 Non detected. MIBiG Source CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)OC(=O)C[C@@H]2NC(=O)[C@H](COC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CO)NC2=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O view marinostatin S NH O NH O NH O NH2 O O NH O O O O NH O HO O HO NH O HO NH O NH O N O OH NH O N NH2 NH2 NH O H H H
cichofactin B 5 0.63 0.6 0.56 1.0 Non detected. MIBiG Source CCCCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C view cichofactin B OH O NH NH N O NH O NH O NH NH2 O O NH O NH NH2 O O NH O NH O NH O OH
mycosubtilin 6 0.62 0.58 0.55 1.0 Non detected. MIBiG Source CCC(C)CCCCCCCCCCC1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 view mycosubtilin O NH NH2 O O NH NH2 O O N O NH HO O NH NH2 O O NH H2N O O NH OH O NH NH2 O O NH H
lysobactin 7 0.62 0.64 0.5 1.0 Non detected. MIBiG Source CCC(C)C1NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C(O)C(C)C)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(N)CC(C)C)C(c2ccccc2)OC(=O)C(CO)NC(=O)C(C(O)C(N)=O)NC(=O)CNC(=O)C(C(C)O)NC1=O view lysobactin NH O N NH2 NH2 NH O NH O OH NH O NH O NH O H2N O O OH NH O HO NH2 O NH O NH O OH NH O
Ambactin 0 0.7 0.62 0.68 1.0 Non detected. MIBiG Source CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC1=O view Ambactin NH O NH O NH2 O NH O OH NH O NH2 NH O NH O
tyrocidine 1 0.69 0.72 0.59 1.0 Non detected. MIBiG Source CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O view tyrocidine NH O NH2 NH O NH O OH NH O NH2 O NH O NH2 O NH O NH O NH O N O NH O H
hormaomycin A5 2 0.67 0.58 0.65 1.0 Non detected. MIBiG Source C/C=C\[C@H]1C[C@H]2C(=O)O[C@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c3ccc(Cl)n3O)C(=O)N[C@@H]([C@H](C)c3ccccc3)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@H](C)c3ccccc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2C1 view hormaomycin A5 O O NH O NH O Cl N OH O NH O NH O NH O NH O N H
polymyxin B 3 0.65 0.62 0.59 1.0 Non detected. MIBiG Source CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O view polymyxin B O NH H2N O NH O NH NH2 O NH NH O HO NH O NH2 NH O NH2 NH O NH O NH O NH2 NH O OH
polymyxin 4 0.65 0.63 0.57 1.0 Non detected. MIBiG Source CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O.O=S(=O)(O)O view polymyxin O NH H2N O NH O NH NH2 O NH NH O HO NH O NH2 NH O NH2 NH O NH O NH O NH2 NH O OH O S O OH OH
Xenoamicin A 10 0.57 0.58 0.45 1.0 Non detected. MIBiG Source CCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C(=O)NCCC(=O)N2CCC[C@@H]2C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)[C@H](C)CC)C(C)C view Xenoamicin A O N O NH O NH O NH O NH O NH O NH O NH O NH O NH O NH O N O NH O O H
Xenoamicin B 11 0.57 0.58 0.45 1.0 Non detected. MIBiG Source CCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C(=O)NCCC(=O)N2CCC[C@@H]2C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)[C@H](C)CC)C(C)C view Xenoamicin B O N O NH O NH O NH O NH O NH O NH O NH O NH O NH O NH O N O NH O O H
bacitracin 12 0.57 0.67 0.39 1.0 Non detected. MIBiG Source CCC(C)C(N)C1=NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC2CCCCNC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(Cc3cnc[nH]3)NC(=O)C(Cc3ccccc3)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC2=O)C(C)CC)CS1 view bacitracin NH2 N O NH O NH O OH O NH O NH NH O NH2 O NH O O HO NH O N NH NH O NH O NH O NH2 NH O S
Myxoprincomide-c506 13 0.56 0.62 0.4 1.0 Non detected. MIBiG Source CNC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN)CC(=O)NC(C)C(=O)O)C(C)C)C(C)(C)O view Myxoprincomide-c506 NH OH O NH O NH O NH HO O NH O O NH OH O NH OH O NH NH2 O NH O OH HO
cyclomarin D 14 0.55 0.58 0.42 1.0 Non detected. MIBiG Source C=CC(C)(C)n1cc([C@@H](O)[C@@H]2NC(=O)[C@H]([C@H](C)C=C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](OC)c3ccccc3)NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)NC2=O)c2ccccc21 view cyclomarin D N OH NH O NH O N O NH O O NH O NH O HO NH O
lariatin 15 0.54 0.63 0.36 1.0 Non detected. MIBiG Source CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O view lariatin