SeMPI 2.0

Cluster scaffolds:

O O NH HO

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
Deoxy-Cyclochlorotine 37 0.59 0.45 0.6 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 38 0.59 0.45 0.6 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
cyclochlorotine 39 0.58 0.44 0.59 1.0 Non detected. MIBiG Source CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H](CO)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view cyclochlorotine NH O Cl Cl N O OH NH O NH O OH NH O H
Hydroxy-cyclochlorotine 40 0.58 0.44 0.59 1.0 Non detected. MIBiG Source CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H](CO)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view Hydroxy-cyclochlorotine NH O Cl Cl N O OH NH O NH O OH NH O H
AM-toxin 32 0.6 0.4 0.66 1.0 Non detected. MIBiG Source C=C1NC(=O)C(CCc2ccc(OC)cc2)NC(=O)C(C(C)C)OC(=O)C(C)NC1=O view AM-toxin NH O O NH O O O NH O
violacein 33 0.6 0.39 0.66 1.0 Non detected. MIBiG Source O=C1NC(c2c[nH]c3ccc(O)cc23)=C/C1=C1\C(=O)Nc2ccccc21 view violacein O NH NH OH O NH
Xenocyloin A 34 0.6 0.42 0.63 1.0 Non detected. MIBiG Source CC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin A O OH NH
Xenocyloin D 35 0.59 0.4 0.63 1.0 Non detected. MIBiG Source CCC(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)OC(C)=O view Xenocyloin D O NH O O
5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid 25 0.62 0.44 0.66 1.0 Non detected. MIBiG Source CC(=O)c1cccc2c1Nc1ccccc1N2C(C)=O view 5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid O NH N O
marinacarboline c 26 0.62 0.43 0.66 1.0 Non detected. MIBiG Source CC(=O)c1nc(C(=O)NCCc2ccccc2)cc2c1[nH]c1ccccc12 view marinacarboline c O N O NH NH
Cyclotine 36 0.59 0.45 0.6 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
chloramphenicol 1 0.72 0.52 0.79 1.0 Non detected. MIBiG Source O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl view chloramphenicol O NH HO OH N+ O O- Cl Cl
pseurotin 2 0.68 0.45 0.77 1.0 Non detected. MIBiG Source CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O view pseurotin HO OH O O O NH O O OH
albonoursin 3 0.68 0.44 0.77 1.0 Non detected. MIBiG Source CC(C)/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O view albonoursin NH O NH O
Benzylpenicillin 28 0.62 0.56 0.57 1.0 Non detected. MIBiG Source CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] view Benzylpenicillin S NH O O N O O- Na+ H
Lyngbyatoxin 29 0.61 0.41 0.67 1.0 Non detected. MIBiG Source C=C[C@@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C view Lyngbyatoxin NH HO NH O N
Xenocoumacin II 30 0.61 0.41 0.67 1.0 Non detected. MIBiG Source CC(C)CC(NC(=O)C(O)C(O)C1CCCN1)C1Cc2cccc(O)c2C(=O)O1 view Xenocoumacin II NH O OH OH NH OH O O
AK-toxin 31 0.61 0.44 0.64 1.0 Non detected. MIBiG Source CC(=O)NC(C(=O)OC(/C=C/C=C\C=C\C(=O)O)C1(C)CO1)C(C)c1ccccc1 view AK-toxin O NH O O O HO O
brevianamide F 4 0.67 0.46 0.75 1.0 Non detected. MIBiG Source O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 view brevianamide F O NH NH O N H
ochratoxin A 5 0.67 0.47 0.73 1.0 Non detected. MIBiG Source C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 view ochratoxin A Cl O NH O OH OH O O
cytochalasin E 27 0.62 0.47 0.64 1.0 Non detected. MIBiG Source C[C@H]1C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23OC(=O)O/C=C\[C@@](C)(O)C1=O view cytochalasin E O NH O O O O OH O H H H
Hapalosin 20 0.62 0.41 0.68 1.0 Non detected. MIBiG Source CCCCCCC[C@H]1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C view Hapalosin O O OH N O O O
Xenocyloin B 21 0.62 0.43 0.67 1.0 Non detected. MIBiG Source CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin B O OH NH
Xenortide B 22 0.62 0.42 0.67 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
Xenortide D 23 0.62 0.42 0.67 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
Sevadicin 24 0.62 0.45 0.66 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
azaspirene 0 0.73 0.52 0.81 1.0 Non detected. MIBiG Source CC/C=C/C=C/C1=C(C)C(=O)C2(O1)C(=O)N[C@@](O)(Cc1ccccc1)[C@@H]2O view azaspirene O O O NH OH OH
haliamide 6 0.67 0.5 0.72 1.0 Non detected. MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide NH O
pendolmycin 7 0.65 0.45 0.71 1.0 Non detected. MIBiG Source C=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C view pendolmycin NH OH NH O N
Xenortide C 8 0.65 0.46 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
Obafluorin 9 0.64 0.42 0.72 1.0 Non detected. MIBiG Source O=C(N[C@@H]1C(=O)O[C@@H]1Cc1ccc([N+](=O)[O-])cc1)c1cccc(O)c1O view Obafluorin O NH O O N+ O O- HO HO
(-)-Mellein 10 0.64 0.42 0.72 1.0 Non detected. MIBiG Source C[C@@H]1Cc2cccc(O)c2C(=O)O1 view (-)-Mellein OH O O
terezine D 11 0.64 0.42 0.72 1.0 Non detected. MIBiG Source CC(C)=CCc1cccc2c(C[C@@H]3NC(=O)[C@H](C)NC3=O)c[nH]c12 view terezine D NH O NH O NH
ergometrine 12 0.64 0.43 0.71 1.0 Non detected. MIBiG Source C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 view ergometrine HO NH O NH N H
methylpendolmycin 13 0.64 0.45 0.7 1.0 Non detected. MIBiG Source C=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H]([C@@H](C)CC)N2C view methylpendolmycin NH OH NH O N
Xenortide A 14 0.64 0.46 0.69 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
tryprostatin B 15 0.63 0.42 0.69 1.0 Non detected. MIBiG Source CC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O view tryprostatin B NH NH O N O H
barbamide 16 0.63 0.44 0.68 1.0 Non detected. MIBiG Source CO/C(=C/C(=O)N(C)C(Cc1ccccc1)c1nccs1)CC(C)C(Cl)(Cl)Cl view barbamide O O N N S Cl Cl Cl
cytochalasin K 17 0.63 0.47 0.65 1.0 Non detected. MIBiG Source CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)O/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@H]3[C@@H]1O view cytochalasin K NH O O O O HO O HO H H
5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylic acid 18 0.63 0.47 0.65 1.0 Non detected. MIBiG Source CC(=O)c1cccc2c1Nc1ccccc1N2C(=O)CO view 5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylic acid O NH N O OH
endophenazine A1 19 0.62 0.41 0.68 1.0 Non detected. MIBiG Source CC(=O)c1cccc2nc3cccc(C/C=C(\C)CO)c3nc12 view endophenazine A1 O N OH N
myxochelin A 41 0.58 0.44 0.58 1.0 Non detected. MIBiG Source O=C(NCCCC[C@@H](CO)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O view myxochelin A O NH HO NH O OH HO HO OH
Rhabdopeptide 1 42 0.56 0.42 0.56 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
Rhabdopeptide 2 43 0.55 0.39 0.56 1.0 Non detected. MIBiG Source CN[C@@H](C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C(=O)N(C)[C@@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C view Rhabdopeptide 2 NH O N O N O N O NH
isopropylstilbene 44 0.55 0.42 0.54 1.0 Non detected. MIBiG Source CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O view isopropylstilbene OH OH
andrimid 45 0.55 0.42 0.54 1.0 Non detected. MIBiG Source C/C=C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C)C(C)C)c1ccccc1 view andrimid O NH O NH O O NH O
1,6-dihydro-8-propylanthraquinone 46 0.55 0.41 0.54 1.0 Non detected. MIBiG Source CCCc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view 1,6-dihydro-8-propylanthraquinone HO O OH O
myxochelin B 47 0.54 0.4 0.53 1.0 Non detected. MIBiG Source NC[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O view myxochelin B H2N NH O OH OH NH O OH OH
vanchrobactin 48 0.54 0.41 0.52 1.0 Non detected. MIBiG Source NC(N)=NCCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CO)C(=O)O view vanchrobactin H2N NH2 N NH O OH OH O NH OH O OH
phenalamide 49 0.52 0.45 0.45 1.0 Non detected. MIBiG Source CC(/C=C/C=C/C=C/C=C(\C)C(=O)NC(C)CO)=C\C(C)C(O)/C(C)=C/C(C)CCc1ccccc1 view phenalamide O NH HO OH

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