SeMPI 2.0

Cluster scaffolds:

O NH O OH

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 0 0.74 0.59 0.78 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
fusaric acid 1 0.73 0.4 0.91 1.0 Non detected. MIBiG Source CCCCc1ccc(C(=O)O)nc1 view fusaric acid O OH N
albonoursin 2 0.7 0.44 0.82 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
Sevadicin 3 0.68 0.55 0.7 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
Obafluorin 4 0.67 0.39 0.8 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
Xenortide A 16 0.63 0.43 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
barbamide 17 0.63 0.43 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
pseurotin 18 0.62 0.4 0.7 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
(-)-Mellein 5 0.67 0.41 0.79 1.0 Non detected. MIBiG Source C[C@@H]1Cc2cccc(O)c2C(=O)O1 view (-)-Mellein OH O O
6-methylsalicyclic acid 6 0.67 0.42 0.77 1.0 Non detected. MIBiG Source Cc1cccc(O)c1C(=O)O view 6-methylsalicyclic acid OH O OH
azaspirene 7 0.67 0.47 0.74 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 8 0.67 0.49 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
chloramphenicol 9 0.66 0.42 0.76 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
AK-toxin 10 0.66 0.48 0.71 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 11 0.64 0.38 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
Argimycin PII 12 0.64 0.44 0.71 1.0 Non detected. MIBiG Source CC(=O)N[C@@H](CS/C(C)=C/C=C1/C=Cc2ncccc21)C(=O)O view Argimycin PII O NH S N O OH
argimycin PI 13 0.64 0.44 0.71 1.0 Non detected. MIBiG Source CC(=O)N[C@@H](CS/C(C)=C/C=C1\C=Cc2ncccc21)C(=O)O view argimycin PI O NH S N O HO
Xenortide C 14 0.64 0.44 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
terezine D 15 0.63 0.38 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
Endophenazine A 19 0.62 0.4 0.69 1.0 Non detected. MIBiG Source CC(C)=CCc1cccc2nc3cccc(C(=O)[O-])c3nc12 view Endophenazine A N O O- N
violacein 20 0.62 0.39 0.69 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
lysergic acid 21 0.62 0.4 0.68 1.0 Non detected. MIBiG Source CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 view lysergic acid N O HO NH H
5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid 22 0.62 0.43 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
Xenortide D 23 0.61 0.4 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
Xenortide B 24 0.61 0.39 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
marinacarboline c 25 0.61 0.42 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
Benzylpenicillin 26 0.61 0.54 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
endophenazine A1 27 0.6 0.37 0.68 1.0 Non detected. MIBiG Source CC(=O)c1cccc2nc3cccc(C/C=C(\C)CO)c3nc12 view endophenazine A1 O N OH N
endophenazine G 28 0.6 0.36 0.68 1.0 Non detected. MIBiG Source CC(=O)c1cccc2nc3cccc(/C=C/C(C)(C)O)c3nc12 view endophenazine G O N OH N
Xenocyloin B 29 0.6 0.37 0.67 1.0 Non detected. MIBiG Source CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin B O OH NH
5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylic acid 30 0.6 0.41 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
marinacarboline b 31 0.59 0.37 0.65 1.0 Non detected. MIBiG Source CC(=O)c1nc(C(=O)NCCc2ccc(O)cc2)cc2c1[nH]c1ccccc12 view marinacarboline b O N O NH HO NH
Xenocyloin A 32 0.58 0.38 0.63 1.0 Non detected. MIBiG Source CC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin A O OH NH
cytochalasin K 33 0.58 0.39 0.62 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
cytochalasin E 34 0.58 0.38 0.62 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
andrimid 35 0.57 0.39 0.59 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
lorneic acid A 36 0.57 0.41 0.58 1.0 Non detected. MIBiG Source CCCC/C=C/c1cc(C)ccc1/C=C/CC(=O)O view lorneic acid A O OH
monodictyphenone 37 0.56 0.37 0.6 1.0 Non detected. MIBiG Source Cc1cc(O)c(C(=O)c2c(O)cccc2O)c(C(=O)O)c1 view monodictyphenone OH O OH OH O OH
Xenocyloin C 39 0.55 0.37 0.58 1.0 Non detected. MIBiG Source CC(=O)O[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(C)C view Xenocyloin C O O NH O
K1115A 40 0.55 0.39 0.56 1.0 Non detected. MIBiG Source CCCc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cccc1C2=O view K1115A O HO HO O OH O
vanchrobactin 41 0.55 0.43 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
pacidamycin 5 42 0.54 0.37 0.56 1.0 Non detected. MIBiG Source C[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1 view pacidamycin 5 NH O NH O OH O NH O NH HO N O NH O O N O NH2 OH
indolmycin 43 0.54 0.37 0.56 1.0 Non detected. MIBiG Source CNC1=NC(=O)C(C(C)c2c[nH]c3ccccc23)O1 view indolmycin NH N O NH O
Rhabdopeptide 1 44 0.54 0.38 0.54 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
Rishirilide B 45 0.53 0.37 0.54 1.0 Non detected. MIBiG Source CC(C)CCC1(O)c2cc3c(O)cccc3cc2C(=O)C(C)C1(O)C(=O)O view Rishirilide B OH OH O OH O HO
Rhabdopeptide 2 46 0.53 0.36 0.54 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 47 0.53 0.41 0.51 1.0 Non detected. MIBiG Source CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O view isopropylstilbene OH OH
1,6-dihydro-8-propylanthraquinone 48 0.52 0.37 0.51 1.0 Non detected. MIBiG Source CCCc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view 1,6-dihydro-8-propylanthraquinone HO O OH O
phenalamide 49 0.49 0.38 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
Legioliulin 38 0.55 0.37 0.58 1.0 Non detected. MIBiG Source O=c1oc(/C=C/C=C/c2ccccc2)cc2cccc(O)c12 view Legioliulin O O OH

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