SeMPI 2.0

Cluster scaffolds:

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
ochratoxin A 1 0.64 0.45 0.7 1.0 Cl:1/1 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
ergometrine 36 0.47 0.4 0.64 0.0 Cl:0/1 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
Xenortide C 20 0.5 0.42 0.69 0.0 Cl: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
cytochalasin K 37 0.47 0.42 0.62 0.0 Cl: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
chloramphenicol 0 0.68 0.5 0.82 0.67 Cl:2/1 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 2 0.58 0.37 0.88 0.0 Cl:0/1 MIBiG Source CCCCc1ccc(C(=O)O)nc1 view fusaric acid O OH N
brevianamide F 11 0.51 0.39 0.73 0.0 Cl:0/1 MIBiG Source O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 view brevianamide F O NH NH O N H
Xenocyloin B 12 0.51 0.41 0.72 0.0 Cl:0/1 MIBiG Source CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin B O OH NH
Xenortide A 21 0.5 0.41 0.69 0.0 Cl: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
(-)-Mellein 3 0.56 0.44 0.79 0.0 Cl:0/1 MIBiG Source C[C@@H]1Cc2cccc(O)c2C(=O)O1 view (-)-Mellein OH O O
albonoursin 4 0.55 0.44 0.77 0.0 Cl:0/1 MIBiG Source CC(C)/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O view albonoursin NH O NH O
barbamide 5 0.55 0.41 0.67 0.5 Cl:3/1 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
Cyclochlorotine B 6 0.55 0.38 0.57 1.0 Cl:1/1 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
azaspirene 7 0.54 0.47 0.73 0.0 Cl: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
Xenocyloin A 8 0.53 0.43 0.74 0.0 Cl:0/1 MIBiG Source CC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin A O OH NH
cichorine 9 0.52 0.37 0.77 0.0 Cl:0/1 MIBiG Source COc1c(C)c(O)cc2c1CNC2=O view cichorine O OH NH O
haliamide 10 0.52 0.49 0.68 0.0 Cl:0/1 MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide NH O
4-hydroxy-3-nitrosobenzamide 13 0.51 0.39 0.72 0.0 Cl:0/1 MIBiG Source NC(=O)c1ccc(O)c(N=O)c1 view 4-hydroxy-3-nitrosobenzamide H2N O OH N O
6-methylsalicyclic acid 14 0.51 0.42 0.71 0.0 Cl:0/1 MIBiG Source Cc1cccc(O)c1C(=O)O view 6-methylsalicyclic acid OH O OH
5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylic acid 15 0.51 0.46 0.67 0.0 Cl:0/1 MIBiG Source CC(=O)c1cccc2c1Nc1ccccc1N2C(=O)CO view 5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylic acid O NH N O OH
Deoxy-Cyclochlorotine 16 0.51 0.38 0.57 0.67 Cl:2/1 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
benzoxazinone DIMBOA 17 0.5 0.4 0.71 0.0 Cl:0/1 MIBiG Source COc1ccc2c(c1)OC(O)C(=O)N2O view benzoxazinone DIMBOA O O OH O N OH
pseurotin 18 0.5 0.4 0.7 0.0 Cl: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
pendolmycin 19 0.5 0.39 0.7 0.0 Cl:0/1 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
5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid 22 0.5 0.42 0.68 0.0 Cl:0/1 MIBiG Source CC(=O)c1cccc2c1Nc1ccccc1N2C(C)=O view 5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid O NH N O
cyclochlorotine 23 0.5 0.37 0.56 0.67 Cl:2/1 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 24 0.5 0.37 0.56 0.67 Cl:2/1 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
methylpendolmycin 25 0.49 0.38 0.7 0.0 Cl:0/1 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
AK-toxin 26 0.49 0.39 0.69 0.0 Cl: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
Obafluorin 27 0.49 0.41 0.68 0.0 Cl:0/1 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
Benzylpenicillin 28 0.49 0.51 0.59 0.0 Cl: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
Hapalosin 29 0.48 0.37 0.68 0.0 Cl: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
Xenortide D 30 0.48 0.38 0.67 0.0 Cl: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
endophenazine A1 31 0.48 0.41 0.65 0.0 Cl:0/1 MIBiG Source CC(=O)c1cccc2nc3cccc(C/C=C(\C)CO)c3nc12 view endophenazine A1 O N OH N
Sevadicin 32 0.48 0.41 0.65 0.0 Cl: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
marinacarboline c 33 0.48 0.42 0.64 0.0 Cl:0/1 MIBiG Source CC(=O)c1nc(C(=O)NCCc2ccccc2)cc2c1[nH]c1ccccc12 view marinacarboline c O N O NH NH
Xenortide B 34 0.47 0.38 0.66 0.0 Cl: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
endophenazine G 35 0.47 0.39 0.65 0.0 Cl:0/1 MIBiG Source CC(=O)c1cccc2nc3cccc(/C=C/C(C)(C)O)c3nc12 view endophenazine G O N OH N
isopropylstilbene 38 0.47 0.44 0.61 0.0 Cl:0/1 MIBiG Source CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O view isopropylstilbene OH OH
marinacarboline b 39 0.46 0.37 0.64 0.0 Cl:0/1 MIBiG Source CC(=O)c1nc(C(=O)NCCc2ccc(O)cc2)cc2c1[nH]c1ccccc12 view marinacarboline b O N O NH HO NH
Legioliulin 40 0.46 0.4 0.63 0.0 Cl:0/1 MIBiG Source O=c1oc(/C=C/C=C/c2ccccc2)cc2cccc(O)c12 view Legioliulin O O OH
cytochalasin E 41 0.46 0.41 0.62 0.0 Cl: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
1,6-dihydro-8-propylanthraquinone 42 0.45 0.38 0.61 0.0 Cl:0/1 MIBiG Source CCCc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view 1,6-dihydro-8-propylanthraquinone HO O OH O
thalnumycin A 43 0.44 0.37 0.61 0.0 Cl:0/1 MIBiG Source CCC1C(=O)c2c(cc3cccc(O)c3c2O)CC1(C)O view thalnumycin A O OH OH HO
AQ-284a 44 0.44 0.36 0.61 0.0 Cl:0/1 MIBiG Source COc1cc(OC)c2c(c1)C(=O)c1cccc(O)c1C2=O view AQ-284a O O O OH O
Cyclotine 45 0.43 0.38 0.57 0.0 Cl:0/1 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
Rhabdopeptide 1 46 0.42 0.36 0.56 0.0 Cl: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
myxochelin A 47 0.42 0.4 0.53 0.0 Cl:0/1 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
dhurrin 48 0.41 0.36 0.55 0.0 Cl:0/1 MIBiG Source N#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 view dhurrin N O O OH OH OH OH HO
phenalamide 49 0.39 0.42 0.47 0.0 Cl: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

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