SeMPI 2.0

Cluster scaffolds:

NH2 NH O N O NH O NH O NH O N O NH NH O HO

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
cyclomarin D 0 0.78 0.58 0.88 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
nostocyclopeptide 1 0.72 0.53 0.8 1.0 Non detected. MIBiG Source CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)/N=C\[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O view nostocyclopeptide NH O NH2 O NH O NH O HO N NH O N O OH NH O H
Arylomycin 2 0.7 0.51 0.77 1.0 Non detected. MIBiG Source CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O view Arylomycin O N OH O NH O NH O N O NH O NH O HO OH OH
prenylagaramide B 3 0.7 0.52 0.75 1.0 Non detected. MIBiG Source CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(OCC=C(C)C)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O view prenylagaramide B NH O N O OH NH O NH O O NH O N O NH2 O NH O H H
Rhabdopeptide 3 4 0.7 0.54 0.74 1.0 Non detected. MIBiG Source CN[C@H](CC(C)C)C(=O)N(C)[C@@H](C(=O)N[C@@H](C(=O)N(C)[C@@H](C(=O)N(C)[C@@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C)C(C)C view Rhabdopeptide 3 NH O N O NH O N O N O NH
tyrocidine 5 0.69 0.53 0.73 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
Ambactin 6 0.68 0.54 0.71 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
aureobasidin A1 7 0.67 0.53 0.7 1.0 Non detected. MIBiG Source CC[C@@H](C)[C@@H]1OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C1=O view aureobasidin A1 O O OH N O NH O N O NH O N O N O NH O N O H
bottromycin A2 24 0.62 0.5 0.61 1.0 Non detected. MIBiG Source COC(=O)CC(NC(=O)C(NC(=O)C(N/C1=N/CC(=O)N2CCC(C)C2C(=O)NC(C(C)C)C(=O)NC1C(C)(C)C)C(C)(C)C)C(C)c1ccccc1)c1nccs1 view bottromycin A2 O O NH O NH O NH N O N O NH O NH N S
hormaomycin A2 8 0.67 0.51 0.7 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](C[C@@H]3C[C@H]3[N+](=O)[O-])NC(=O)c3ccc(Cl)n3O)C(=O)N[C@@H]([C@H](C)c3ccccc3)C(=O)N[C@H](C[C@@H]3C[C@H]3[N+](=O)[O-])C(=O)N[C@@H]([C@H](C)c3ccccc3)C(=O)N[C@@H](C(C)C)C(=O)N2C1 view hormaomycin A2 O O NH O N+ O O- NH O Cl N OH O NH O NH N+ O O- O NH O NH O N H
gramicidin 9 0.66 0.52 0.68 1.0 Non detected. MIBiG Source CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO)C(C)C)C(C)C)C(C)C view gramicidin NH O NH O NH O NH O O NH O NH O NH O NH O NH NH O NH O NH NH O NH O NH NH O NH O NH NH O NH HO
Rhabdopeptide 1 10 0.66 0.54 0.67 1.0 Non detected. MIBiG Source CN[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C view Rhabdopeptide 1 NH O N O NH O N O NH
Xenortide D 11 0.64 0.51 0.65 1.0 Non detected. MIBiG Source CN[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12)C(C)C view Xenortide D NH O N O NH NH
virginiamycin 12 0.64 0.51 0.64 1.0 Non detected. MIBiG Source CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C1=O view virginiamycin NH O NH O N HO O O NH O O N O N O N O
CDA3b 13 0.64 0.55 0.61 1.0 Non detected. MIBiG Source C=C(O)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)C2OC2CCC)[C@@H](C)OC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([C@H](O)C(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O view CDA3b HO NH O NH NH O NH O OH NH O O O O NH NH O O OH NH O OH H2N O NH O NH O O HO NH O HO NH O O OH NH O
Sevadicin 14 0.64 0.58 0.6 1.0 Non detected. MIBiG Source CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O view Sevadicin NH O NH2 O NH NH O OH
lipopeptide 8D1-1 15 0.64 0.57 0.6 1.0 Non detected. MIBiG Source CCCC1OC1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(O)CON)c1ccc(O)cc1)[C@@H](C)O view lipopeptide 8D1-1 O O NH OH O NH O NH NH O NH O HO O NH O OH O NH O NH O OH O NH O NH O NH O OH O NH NH O OH HO O NH2 OH OH
lipopeptide 8D1-2 16 0.64 0.57 0.6 1.0 Non detected. MIBiG Source CCCC(O)C(O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(O)CON)c1ccc(O)cc1)[C@@H](C)O view lipopeptide 8D1-2 HO OH O NH OH O NH O NH NH O NH O OH O NH O OH O NH O NH O OH O NH O NH O NH O OH O NH NH O OH OH O NH2 OH OH
Xenortide B 17 0.63 0.53 0.62 1.0 Non detected. MIBiG Source CN[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12 view Xenortide B NH O N O NH NH
microviridin J 18 0.63 0.52 0.62 1.0 Non detected. MIBiG Source CCC(C)C(NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)NC(CCCNC(=N)N)C(=O)N[C@H]2CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](Cc3cc4ccccc4[nH]3)C(=O)O)NC(=O)[C@H]3CCC(=O)OC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccc(O)cc4)NC2=O)C(=O)NC(CC(=O)O[C@@H]1C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N3 view microviridin J