SeMPI 2.0

Cluster scaffolds:

H2N

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
3-(Z-2´-isocyanoethenyl)-indole 0 0.58 0.38 0.88 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source [C-]#[N+]/C=C\c1c[nH]c2ccccc12 view 3-(Z-2´-isocyanoethenyl)-indole C- N+ NH
6-methylsalicyclic acid 1 0.56 0.41 0.81 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source Cc1cccc(O)c1C(=O)O view 6-methylsalicyclic acid OH O OH
Xenocyloin A 2 0.54 0.36 0.8 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin A O OH NH
chloramphenicol 3 0.53 0.33 0.72 0.4 Glyco:0/3 * NO2:1/1 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
fusaric acid 4 0.52 0.33 0.8 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CCCCc1ccc(C(=O)O)nc1 view fusaric acid O OH N
4-hydroxy-3-nitrosobenzamide 5 0.52 0.35 0.78 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source NC(=O)c1ccc(O)c(N=O)c1 view 4-hydroxy-3-nitrosobenzamide H2N O OH N O
Xenocyloin B 6 0.52 0.34 0.78 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin B O OH NH
(-)-Mellein 7 0.52 0.39 0.74 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source C[C@@H]1Cc2cccc(O)c2C(=O)O1 view (-)-Mellein OH O O
1,8-dihydroxynaphthalene 8 0.51 0.35 0.76 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source Oc1cccc2cccc(O)c12 view 1,8-dihydroxynaphthalene OH OH
5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid 9 0.51 0.42 0.71 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CC(=O)c1cccc2c1Nc1ccccc1N2C(C)=O view 5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid O NH N O
albonoursin 10 0.51 0.44 0.69 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CC(C)/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O view albonoursin NH O NH O
Xenocyloin C 11 0.5 0.32 0.76 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CC(=O)O[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(C)C view Xenocyloin C O O NH O
5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylic acid 12 0.5 0.4 0.7 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CC(=O)c1cccc2c1Nc1ccccc1N2C(=O)CO view 5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylic acid O NH N O OH
Benzylpenicillin 13 0.5 0.44 0.68 0.0 Glyco:0/3 * NO2:0/1 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
Xenocyloin D 14 0.49 0.31 0.75 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CCC(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)OC(C)=O view Xenocyloin D O NH O O
monodictyphenone 41 0.43 0.3 0.63 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source Cc1cc(O)c(C(=O)c2c(O)cccc2O)c(C(=O)O)c1 view monodictyphenone OH O OH OH O OH
cytochalasin K 42 0.43 0.31 0.62 0.0 Glyco:0/3 * NO2:0/1 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
isopropylstilbene 15 0.49 0.44 0.65 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O view isopropylstilbene OH OH
barbamide 16 0.48 0.39 0.66 0.0 Glyco:0/3 * NO2:0/1 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
azaspirene 17 0.48 0.39 0.66 0.0 Glyco:0/3 * NO2:0/1 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
Obafluorin 18 0.48 0.32 0.63 0.4 Glyco:0/3 * NO2:1/1 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
endophenazine A1 19 0.47 0.34 0.69 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CC(=O)c1cccc2nc3cccc(C/C=C(\C)CO)c3nc12 view endophenazine A1 O N OH N
ochratoxin A 20 0.47 0.38 0.66 0.0 Glyco:0/3 * NO2:0/1 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
marinacarboline c 21 0.47 0.37 0.66 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CC(=O)c1nc(C(=O)NCCc2ccccc2)cc2c1[nH]c1ccccc12 view marinacarboline c O N O NH NH
Xenortide C 22 0.47 0.39 0.65 0.0 Glyco:0/3 * NO2:0/1 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
Xenortide A 23 0.47 0.38 0.65 0.0 Glyco:0/3 * NO2:0/1 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
haliamide 24 0.47 0.41 0.63 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide NH O
endophenazine G 25 0.46 0.32 0.69 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CC(=O)c1cccc2nc3cccc(/C=C/C(C)(C)O)c3nc12 view endophenazine G O N OH N
cytochalasin E 43 0.43 0.31 0.62 0.0 Glyco:0/3 * NO2:0/1 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
2,5-dialkylresorcinols 26 0.46 0.31 0.68 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CC(C)CCCc1cc(O)c(C(C)C)c(O)c1 view 2,5-dialkylresorcinols OH OH
9-deoxy tilivalline 27 0.46 0.32 0.67 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source O=C1c2ccccc2N[C@@H](c2c[nH]c3ccccc23)[C@@H]2CCCN12 view 9-deoxy tilivalline O NH NH N H
Sevadicin 28 0.46 0.37 0.64 0.0 Glyco:0/3 * NO2:0/1 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
Endophenazine A 29 0.45 0.33 0.66 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CC(C)=CCc1cccc2nc3cccc(C(=O)[O-])c3nc12 view Endophenazine A N O O- N
Xenortide D 30 0.45 0.35 0.64 0.0 Glyco:0/3 * NO2:0/1 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
Legioliulin 31 0.45 0.37 0.62 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source O=c1oc(/C=C/C=C/c2ccccc2)cc2cccc(O)c12 view Legioliulin O O OH
AK-toxin 32 0.44 0.32 0.65 0.0 Glyco:0/3 * NO2:0/1 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
AQ-256 33 0.44 0.33 0.64 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source O=C1c2cccc(O)c2C(=O)c2c(O)cc(O)cc21 view AQ-256 O OH O OH HO
pseurotin 34 0.44 0.32 0.64 0.0 Glyco:0/3 * NO2:0/1 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
Xenortide B 35 0.44 0.34 0.63 0.0 Glyco:0/3 * NO2:0/1 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
1,6-dihydro-8-propylanthraquinone 36 0.44 0.33 0.63 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CCCc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view 1,6-dihydro-8-propylanthraquinone HO O OH O
Hapalosin 37 0.44 0.32 0.63 0.0 Glyco:0/3 * NO2:0/1 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
AQ-270a 38 0.44 0.32 0.63 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source COc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view AQ-270a O HO O OH O
naringenin 39 0.44 0.32 0.63 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 view naringenin O HO O OH OH
AQ-284a 40 0.43 0.31 0.63 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source COc1cc(OC)c2c(c1)C(=O)c1cccc(O)c1C2=O view AQ-284a O O O OH O
benzoxazinone DIMBOA 44 0.42 0.32 0.61 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source COc1ccc2c(c1)OC(O)C(=O)N2O view benzoxazinone DIMBOA O O OH O N OH
Rhabdopeptide 1 45 0.42 0.32 0.61 0.0 Glyco:0/3 * NO2:0/1 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 46 0.42 0.31 0.61 0.0 Glyco:0/3 * NO2:0/1 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
pyocyanine 47 0.42 0.33 0.59 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source Cn1c2cccc(=O)c-2nc2ccccc21 view pyocyanine N O N
myxochelin B 48 0.41 0.32 0.58 0.0 Glyco:0/3 * NO2:0/1 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
phenalamide 49 0.4 0.31 0.56 0.0 Glyco:0/3 * NO2:0/1 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

© 2018 Pharmaceutical Bioinformatics