Cluster scaffolds:

NH2 O NH O NH O NH

1

H2N

2

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
Xenortide A 0 0.68 0.53 0.71 1.0 Non detected. MIBiG Source CN[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1 view Xenortide A NH O N O NH
Xenortide C 1 0.67 0.52 0.7 1.0 Non detected. MIBiG Source CN[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1)C(C)C view Xenortide C NH O N O NH
Esmeraldin 2 0.64 0.38 0.75 1.0 Non detected. MIBiG Source Cc1cccc(O)c1C(=O)OC(C)c1cccc2nc3c(C(=O)O)cc4c(c3nc12)C(C)c1cccc2c1N4c1cccc(C(=O)O)c1N2 view Esmeraldin OH O O N O HO N N O HO NH
Xenortide B 3 0.63 0.45 0.68 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
Sevadicin 4 0.63 0.48 0.65 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
marinacarboline c 5 0.62 0.39 0.69 1.0 Non detected. MIBiG Source CC(=O)c1nc(C(=O)NCCc2ccccc2)cc2c1[nH]c1ccccc12 view marinacarboline c O N O NH NH
Xenortide D 6 0.62 0.45 0.66 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
Ambactin 7 0.62 0.5 0.62 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
spumigin E 8 0.6 0.38 0.66 1.0 Non detected. MIBiG Source C[C@H]1C[C@@H](C(=O)NC(C=O)CCCN=C(N)N)N(C(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(O)cc2)C1 view spumigin E O NH O N H2N NH2 N O OH NH O OH OH
ergotamine 9 0.59 0.38 0.65 1.0 Non detected. MIBiG Source CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 view ergotamine N O NH O OH N O N O NH H H
nannocystin a 10 0.59 0.38 0.64 1.0 Non detected. MIBiG Source CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@@H](C(C)(C)O)C(=O)O[C@H](c2ccccc2)[C@H](C)/C=C\C=C(\C)[C@H](OC)C[C@@H]2O[C@@]2(C)C(=O)N1C view nannocystin a O NH Cl HO Cl O NH OH O O O O O N H
cryptophyicin 1 11 0.59 0.41 0.63 1.0 Non detected. MIBiG Source COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1Cl view cryptophyicin 1 O NH O O O O O O NH O Cl
nostamide A 12 0.59 0.49 0.56 1.0 Non detected. MIBiG Source CC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@H](CCc2ccccc2)NC1=O view nostamide A NH O NH O NH O OH NH O OH NH O N O NH O
Microsclerodermin M 13 0.58 0.38 0.63 1.0 Non detected. MIBiG Source CN1CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)NC[C@H](O)CC(=O)N[C@H]([C@H](O)[C@@H](O)C/C=C/C=C/C=C/c2ccccc2)[C@H](O)C(=O)N[C@@H]2CC(=O)N[C@@]2(O)CC1=O view Microsclerodermin M N O NH NH O NH O NH OH O NH OH OH OH O NH O NH HO O H
Scytonemin 14 0.58 0.43 0.58 1.0 Non detected. MIBiG Source O=C1C(C2=C3c4ccccc4NC3/C(=C\c3ccc(O)cc3)C2=O)=C2C(=Nc3ccccc32)/C1=C\c1ccc(O)cc1 view Scytonemin O NH OH O N HO
anabaenopeptin NZ 857 15 0.58 0.46 0.56 1.0 Non detected. MIBiG Source CC[C@@H](C)[C@@H]1NC(=O)C(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)CN(C)C(=O)C(CCc2ccc(O)cc2)NC1=O view anabaenopeptin NZ 857 NH O NH O NH O OH NH O OH NH O N O HO NH O
complestatin 16 0.57 0.4 0.59 1.0 Non detected. MIBiG Source CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)[C@@H]2NC(=O)[C@H](c3cc(Cl)c(O)c(Cl)c3)NC(=O)[C@@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)Cc3c[nH]c4cc(ccc34)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1 view complestatin N O Cl OH Cl NH O NH O Cl OH Cl NH O NH O O Cl HO Cl NH OH O O NH O OH OH H H H H H
virginiamycin 17 0.57 0.43 0.57 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
tyrocidine 18 0.57 0.52 0.51 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
Microsclerodermin 19 0.56 0.38 0.59 1.0 Non detected. MIBiG Source CN1CC(=O)N[C@H](Cc2c[nH]c3cc(Cl)ccc23)C(=O)NCC(=O)NC[C@H](O)CC(=O)N[C@H]([C@H](O)[C@@H](O)C/C=C/c2ccccc2)[C@H](O)C(=O)N[C@@H]2CC(=O)N[C@@]2(O)CC1=O view Microsclerodermin N O NH NH Cl O NH O NH OH O NH OH OH OH O NH O NH HO O H
Cyclotine 20 0.56 0.37 0.59 1.0 Non detected. MIBiG Source CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view Cyclotine NH O N O OH NH O NH O OH NH O H
teicoplanin 21 0.56 0.41 0.56 1.0 Non detected. MIBiG Source N[C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)O)NC3=O view teicoplanin H2N O NH Cl O OH O Cl OH NH O NH O NH O NH O OH O OH OH HO OH O OH NH O H H H H H H
anabaenopeptin 22 0.56 0.43 0.55 1.0 Non detected. MIBiG Source CC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)N(C)C1=O view anabaenopeptin NH O NH O NH N NH2 NH2 O OH NH O NH O N O HO N O
nostocyclopeptide 23 0.56 0.42 0.55 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
Deoxy-Cyclochlorotine 24 0.55 0.37 0.58 1.0 Non detected. MIBiG Source CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H](C)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view Deoxy-Cyclochlorotine NH O Cl Cl N O NH O NH O OH NH O H
Cyclochlorotine B 25 0.55 0.37 0.58 1.0 Non detected. MIBiG Source CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)CCN2C(=O)[C@H](CO)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view Cyclochlorotine B NH O Cl N O OH NH O NH O OH NH O H
A47934 26 0.55 0.39 0.55 1.0 Non detected. MIBiG Source N[C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2OS(=O)(=O)O)c1cc(Cl)c(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)O)NC3=O view A47934 H2N O NH Cl O OH O Cl