SeMPI 2.0

Cluster scaffolds:

NH2 O

1

O NH

2

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
Sevadicin 2 0.55 0.51 0.71 0.0 Glyco:0/2 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 0 0.57 0.46 0.79 0.0 Glyco:0/2 MIBiG Source CC(=O)c1nc(C(=O)NCCc2ccccc2)cc2c1[nH]c1ccccc12 view marinacarboline c O N O NH NH
Benzylpenicillin 1 0.57 0.58 0.71 0.0 Glyco:0/2 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
Xenortide C 3 0.55 0.55 0.69 0.0 Glyco:0/2 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
tryprostatin B 4 0.54 0.41 0.78 0.0 Glyco:0/2 MIBiG Source CC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O view tryprostatin B NH NH O N O H
marinacarboline b 5 0.54 0.41 0.78 0.0 Glyco:0/2 MIBiG Source CC(=O)c1nc(C(=O)NCCc2ccc(O)cc2)cc2c1[nH]c1ccccc12 view marinacarboline b O N O NH HO NH
marinacarboline a 6 0.54 0.41 0.77 0.0 Glyco:0/2 MIBiG Source COc1ccc(CCNC(=O)c2cc3c([nH]c4ccccc43)c(C(C)=O)n2)cc1 view marinacarboline a O NH O NH O N
Xenortide A 7 0.54 0.53 0.68 0.0 Glyco:0/2 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
(-)-Mellein 8 0.53 0.43 0.74 0.0 Glyco:0/2 MIBiG Source C[C@@H]1Cc2cccc(O)c2C(=O)O1 view (-)-Mellein OH O O
brevianamide F 9 0.53 0.42 0.74 0.0 Glyco:0/2 MIBiG Source O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 view brevianamide F O NH NH O N H
albonoursin 10 0.53 0.48 0.7 0.0 Glyco:0/2 MIBiG Source CC(C)/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O view albonoursin NH O NH O
indolmycin 11 0.52 0.42 0.72 0.0 Glyco:0/2 MIBiG Source CNC1=NC(=O)C(C(C)c2c[nH]c3ccccc23)O1 view indolmycin NH N O NH O
Xenocyloin A 12 0.52 0.45 0.71 0.0 Glyco:0/2 MIBiG Source CC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin A O OH NH
Xenortide D 13 0.52 0.5 0.66 0.0 Glyco:0/2 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
Xenocyloin B 14 0.51 0.45 0.69 0.0 Glyco:0/2 MIBiG Source CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin B O OH NH
Xenocyloin C 15 0.51 0.47 0.66 0.0 Glyco:0/2 MIBiG Source CC(=O)O[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(C)C view Xenocyloin C O O NH O
Xenortide B 16 0.51 0.49 0.65 0.0 Glyco:0/2 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
endophenazine A1 17 0.5 0.42 0.69 0.0 Glyco:0/2 MIBiG Source CC(=O)c1cccc2nc3cccc(C/C=C(\C)CO)c3nc12 view endophenazine A1 O N OH N
isopropylstilbene 18 0.5 0.45 0.67 0.0 Glyco:0/2 MIBiG Source CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O view isopropylstilbene OH OH
roquefortine C 19 0.5 0.43 0.67 0.0 Glyco:0/2 MIBiG Source C=CC(C)(C)C12CC3C(=O)NC(=Cc4cnc[nH]4)C(=O)N3C1Nc1ccccc12 view roquefortine C O NH N NH O N NH
5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid 20 0.5 0.51 0.62 0.0 Glyco:0/2 MIBiG Source CC(=O)c1cccc2c1Nc1ccccc1N2C(C)=O view 5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid O NH N O
azaspirene 21 0.5 0.52 0.6 0.0 Glyco:0/2 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
fumiquinazoline A 22 0.49 0.42 0.67 0.0 Glyco:0/2 MIBiG Source C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21 view fumiquinazoline A NH N O OH O NH N O N H
Xenocyloin D 23 0.49 0.45 0.64 0.0 Glyco:0/2 MIBiG Source CCC(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)OC(C)=O view Xenocyloin D O NH O O
fumiquinazoline C 24 0.48 0.41 0.66 0.0 Glyco:0/2 MIBiG Source C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]21C[C@@H]2C(=O)N[C@](C)(O1)c1nc3ccccc3c(=O)n12 view fumiquinazoline C NH N O O NH O N O N H H
chloramphenicol 25 0.48 0.41 0.66 0.0 Glyco:0/2 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
Obafluorin 26 0.48 0.4 0.66 0.0 Glyco:0/2 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
Xenocoumacin II 27 0.48 0.4 0.66 0.0 Glyco:0/2 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
fumiquinazoline D 28 0.48 0.4 0.66 0.0 Glyco:0/2 MIBiG Source C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H]4C(=O)N[C@](C)(c5nc6ccccc6c(=O)n54)N1[C@@H]23 view fumiquinazoline D O N OH O NH N O N N H H
thaxtomin 29 0.48 0.4 0.66 0.0 Glyco:0/2 MIBiG Source CN1C(=O)[C@](O)(Cc2cccc(O)c2)N(C)C(=O)[C@@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12 view thaxtomin N O HO HO N O NH N+ O O-
terezine D 30 0.48 0.41 0.65 0.0 Glyco:0/2 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
andrimid 31 0.48 0.42 0.64 0.0 Glyco:0/2 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
5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylic acid 32 0.48 0.48 0.61 0.0 Glyco:0/2 MIBiG Source CC(=O)c1cccc2c1Nc1ccccc1N2C(=O)CO view 5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylic acid O NH N O OH
barbamide 33 0.48 0.49 0.6 0.0 Glyco:0/2 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
haliamide 34 0.48 0.52 0.57 0.0 Glyco:0/2 MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide NH O
endophenazine G 35 0.47 0.41 0.64 0.0 Glyco:0/2 MIBiG Source CC(=O)c1cccc2nc3cccc(/C=C/C(C)(C)O)c3nc12 view endophenazine G O N OH N
1,6-dihydro-8-propylanthraquinone 36 0.47 0.4 0.64 0.0 Glyco:0/2 MIBiG Source CCCc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view 1,6-dihydro-8-propylanthraquinone HO O OH O
ochratoxin A 37 0.47 0.49 0.57 0.0 Glyco:0/2 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
Deoxy-Cyclochlorotine 38 0.46 0.4 0.63 0.0 Glyco:0/2 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
phenalamide 39 0.46 0.4 0.62 0.0 Glyco:0/2 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
AK-toxin 40 0.46 0.45 0.58 0.0 Glyco:0/2 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
Rhabdopeptide 1 41 0.46 0.46 0.57 0.0 Glyco:0/2 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
myxochelin B 42 0.45 0.42 0.59 0.0 Glyco:0/2 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
pseurotin 43 0.45 0.45 0.57 0.0 Glyco:0/2 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
Rhabdopeptide 2 44 0.45 0.45 0.57 0.0 Glyco:0/2 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
cytochalasin K 45 0.44 0.43 0.55 0.0 Glyco:0/2 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
Hapalosin 46 0.43 0.42 0.55 0.0 Glyco:0/2 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
Rhabdopeptide 3 47 0.43 0.41 0.55 0.0 Glyco:0/2 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
Rhabdopeptide 4 48 0.42 0.4 0.54 0.0 Glyco:0/2 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)N(C)[C@@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C)C(C)C view Rhabdopeptide 4 NH O N O N O N O N O NH
cytochalasin E 49 0.42 0.43 0.52 0.0 Glyco:0/2 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

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