SeMPI 2.0

Cluster scaffolds:

H2N

1

H2N

2

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
atromentin 28 0.65 0.42 0.74 1.0 Non detected. MIBiG Source O=C1C(O)=C(c2ccc(O)cc2)C(=O)C(O)=C1c1ccc(O)cc1 view atromentin O OH HO O OH OH
thaxtomin 25 0.66 0.37 0.79 1.0 Non detected. 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-
5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid 3 0.73 0.5 0.83 1.0 Non detected. MIBiG Source CC(=O)c1cccc2c1Nc1ccccc1N2C(C)=O view 5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid O NH N O
endophenazine A1 4 0.72 0.4 0.88 1.0 Non detected. MIBiG Source CC(=O)c1cccc2nc3cccc(C/C=C(\C)CO)c3nc12 view endophenazine A1 O N OH N
marinacarboline c 5 0.72 0.48 0.84 1.0 Non detected. MIBiG Source CC(=O)c1nc(C(=O)NCCc2ccccc2)cc2c1[nH]c1ccccc12 view marinacarboline c O N O NH NH
marinopyrrole A 26 0.65 0.38 0.77 1.0 Non detected. MIBiG Source O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccccc2O)cc(Cl)c1Cl view marinopyrrole A O OH NH Cl Cl N O OH Cl Cl
endophenazine G 6 0.71 0.39 0.88 1.0 Non detected. MIBiG Source CC(=O)c1cccc2nc3cccc(/C=C/C(C)(C)O)c3nc12 view endophenazine G O N OH N
5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylic acid 7 0.71 0.49 0.81 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
Sevadicin 8 0.71 0.49 0.8 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
methylarcyriarubin 9 0.7 0.38 0.87 1.0 Non detected. MIBiG Source CN1C(=O)C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C1=O view methylarcyriarubin N O NH NH O
Xenortide D 10 0.7 0.47 0.79 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
marinacarboline b 11 0.69 0.39 0.83 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
Xenortide B 12 0.69 0.46 0.79 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
Legioliulin 13 0.69 0.47 0.77 1.0 Non detected. MIBiG Source O=c1oc(/C=C/C=C/c2ccccc2)cc2cccc(O)c12 view Legioliulin O O OH
violacein 14 0.68 0.36 0.84 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
Xenortide C 0 0.76 0.61 0.81 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
Xenortide A 1 0.75 0.6 0.8 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
marinacarboline d 21 0.67 0.35 0.82 1.0 Non detected. MIBiG Source CC(=O)c1nc(C(=O)NCCc2c[nH]c3ccccc23)cc2c1[nH]c1ccccc12 view marinacarboline d O N O NH NH NH
pyocyanine 22 0.67 0.38 0.8 1.0 Non detected. MIBiG Source Cn1c2cccc(=O)c-2nc2ccccc21 view pyocyanine N O N
tilivalline 23 0.66 0.38 0.79 1.0 Non detected. MIBiG Source O=C1c2cccc(O)c2N[C@@H](c2c[nH]c3ccccc23)[C@@H]2CCCN12 view tilivalline O OH NH NH N H
dehydro tilivallin 24 0.66 0.38 0.79 1.0 Non detected. MIBiG Source O=C1c2cccc(O)c2N[C@@H](c2c[nH]c3ccccc23)[C@@H]2CC=CN12 view dehydro tilivallin O OH NH NH N H
isopropylstilbene 2 0.73 0.51 0.83 1.0 Non detected. MIBiG Source CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O view isopropylstilbene OH OH
erdasporine A 15 0.68 0.36 0.84 1.0 Non detected. MIBiG Source COC(=O)C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 view erdasporine A O O NH O NH NH
Endophenazine A 16 0.68 0.39 0.82 1.0 Non detected. MIBiG Source CC(C)=CCc1cccc2nc3cccc(C(=O)[O-])c3nc12 view Endophenazine A N O O- N
marinacarboline a 17 0.68 0.39 0.82 1.0 Non detected. MIBiG Source COc1ccc(CCNC(=O)c2cc3c([nH]c4ccccc43)c(C(C)=O)n2)cc1 view marinacarboline a O NH O NH O N
1,6-dihydro-8-propylanthraquinone 18 0.68 0.39 0.81 1.0 Non detected. MIBiG Source CCCc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view 1,6-dihydro-8-propylanthraquinone HO O OH O
9-deoxy tilivalline 19 0.68 0.42 0.8 1.0 Non detected. MIBiG Source O=C1c2ccccc2N[C@@H](c2c[nH]c3ccccc23)[C@@H]2CCCN12 view 9-deoxy tilivalline O NH NH N H
ochratoxin A 20 0.68 0.45 0.77 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
marinopyrrole B 30 0.64 0.37 0.76 1.0 Non detected. MIBiG Source O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(Cl)c(Cl)c(Br)c1C(=O)c1ccccc1O view marinopyrrole B O OH NH Cl Cl N Cl Cl Br O OH
K1115A 31 0.64 0.35 0.76 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
Obafluorin 32 0.64 0.41 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
communesin G 33 0.63 0.35 0.75 1.0 Non detected. MIBiG Source CC(=O)N1CC[C@@]23c4ccccc4N[C@@H]4N(C)c5cccc6c5[C@@]42CCN([C@@H]13)[C@@H]6C=C(C)C view communesin G O N NH N N H H H
fumiquinazoline D 34 0.63 0.37 0.73 1.0 Non detected. 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
myxochelin B 35 0.63 0.38 0.72 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
barbamide 36 0.63 0.42 0.7 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
Scytonemin 37 0.62 0.36 0.72 1.0 Non detected. MIBiG Source O=C1C(C2=C3c4ccccc4NC3/C(=C\c3ccc(O)cc3)C2=O)=C2C(=Nc3ccccc32)/C1=C\c1ccc(O)cc1 view Scytonemin O NH OH O N HO
fumiquinazoline A 38 0.62 0.38 0.71 1.0 Non detected. 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
fumiquinazoline C 39 0.62 0.38 0.71 1.0 Non detected. 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
AQ-256 40 0.62 0.36 0.71 1.0 Non detected. MIBiG Source O=C1c2cccc(O)c2C(=O)c2c(O)cc(O)cc21 view AQ-256 O OH O OH HO
AQ-270a 41 0.61 0.37 0.7 1.0 Non detected. MIBiG Source COc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view AQ-270a O HO O OH O
nocardicin A 42 0.61 0.36 0.7 1.0 Non detected. MIBiG Source N[C@H](CCOc1ccc(/C(=N\O)C(=O)N[C@H]2CN([C@@H](C(=O)O)c3ccc(O)cc3)C2=O)cc1)C(=O)O view nocardicin A NH2 O N HO O NH N O OH OH O O HO
Ambactin 43 0.61 0.41 0.66 1.0 Non detected. MIBiG Source CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC1=O view Ambactin NH O NH O NH2 O NH O OH NH O NH2 NH O NH O
ergotamine 44 0.6 0.35 0.69 1.0 Non detected. MIBiG Source CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 view ergotamine N O NH O OH N O N O NH H H
AQ-284a 45 0.6 0.37 0.68 1.0 Non detected. MIBiG Source COc1cc(OC)c2c(c1)C(=O)c1cccc(O)c1C2=O view AQ-284a O O O OH O
pacidamycin 5 46 0.59 0.36 0.66 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
beauvericin 47 0.59 0.38 0.65 1.0 Non detected. MIBiG Source CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O view beauvericin O O N O O O N O O O N O
Benzylpenicillin 48 0.59 0.37 0.65 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
pacidamycin 7 49 0.58 0.35 0.65 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](Cc1cccc(O)c1)NC(=O)CN view pacidamycin 7 NH O NH O HO O NH O NH HO N O NH O O N O OH NH O NH2
naringenin 27 0.65 0.38 0.77 1.0 Non detected. MIBiG Source O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 view naringenin O HO O OH OH
albonoursin 29 0.65 0.43 0.72 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

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