SeMPI 2.0

Cluster scaffolds:

NH2 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
Sevadicin 21 0.66 0.63 0.59 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
methylpendolmycin 22 0.63 0.4 0.71 1.0 Non detected. 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
Xenortide C 0 0.77 0.65 0.8 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 0.76 0.64 0.79 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
endophenazine A1 2 0.72 0.45 0.86 1.0 Non detected. MIBiG Source CC(=O)c1cccc2nc3cccc(C/C=C(\C)CO)c3nc12 view endophenazine A1 O N OH N
endophenazine G 3 0.72 0.43 0.86 1.0 Non detected. MIBiG Source CC(=O)c1cccc2nc3cccc(/C=C/C(C)(C)O)c3nc12 view endophenazine G O N OH N
marinacarboline c 4 0.72 0.5 0.82 1.0 Non detected. MIBiG Source CC(=O)c1nc(C(=O)NCCc2ccccc2)cc2c1[nH]c1ccccc12 view marinacarboline c O N O NH NH
azaspirene 5 0.71 0.41 0.86 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
albonoursin 6 0.71 0.41 0.86 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
ochratoxin A 7 0.71 0.49 0.81 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
5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid 8 0.7 0.49 0.78 1.0 Non detected. MIBiG Source CC(=O)c1cccc2c1Nc1ccccc1N2C(C)=O view 5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid O NH N O
5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylic acid 9 0.7 0.52 0.76 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
Xenortide D 10 0.7 0.52 0.75 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
thaxtomin 11 0.69 0.41 0.82 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-
marinacarboline b 12 0.69 0.43 0.8 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 13 0.69 0.51 0.74 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
haliamide 14 0.68 0.41 0.81 1.0 Non detected. MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide NH O
violacein 15 0.68 0.42 0.8 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
9-deoxy tilivalline 16 0.68 0.43 0.79 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
marinacarboline a 17 0.68 0.42 0.79 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
Obafluorin 18 0.67 0.46 0.75 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
dehydro tilivallin 19 0.66 0.4 0.77 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
tilivalline 20 0.66 0.4 0.77 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
fumiquinazoline A 23 0.63 0.46 0.67 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
pendolmycin 24 0.62 0.41 0.68 1.0 Non detected. 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
spumigin E 25 0.62 0.4 0.68 1.0 Non detected. MIBiG Source C[C@H]1C[C@@H](C(=O)NC(C=O)CCCN=C(N)N)N(C(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(O)cc2)C1 view spumigin E O NH O N H2N NH2 N O OH NH O OH OH
fumiquinazoline D 26 0.62 0.44 0.67 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
fumiquinazoline C 27 0.62 0.43 0.67 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
barbamide 28 0.62 0.43 0.66 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
chloramphenicol 29 0.61 0.42 0.66 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
puromycin 30 0.61 0.47 0.62 1.0 Non detected. MIBiG Source COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1 view puromycin O NH2 O NH OH O N N N N N OH
myxochelin A 31 0.6 0.44 0.63 1.0 Non detected. 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
Ambactin 32 0.6 0.5 0.58 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
nostocyclopeptide 33 0.59 0.41 0.63 1.0 Non detected. MIBiG Source CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)/N=C\[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O view nostocyclopeptide NH O NH2 O NH O NH O HO N NH O N O OH NH O H
7-deoxypactamycin 34 0.58 0.4 0.61 1.0 Non detected. MIBiG Source CC[C@]1(NC(=O)N(C)C)[C@@H](N)[C@H](Nc2cccc(C(C)=O)c2)[C@](O)(COC(=O)c2c(C)cccc2O)[C@]1(C)O view 7-deoxypactamycin NH O N NH2 NH O OH O O OH OH
ergometrine 35 0.58 0.4 0.61 1.0 Non detected. 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
myxochelin B 36 0.58 0.43 0.59 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
Benzylpenicillin 37 0.58 0.45 0.58 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
pactamycin 38 0.57 0.4 0.6 1.0 Non detected. MIBiG Source CC(=O)c1cccc(N[C@H]2[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@](C)(O)[C@@]2(O)COC(=O)c2c(C)cccc2O)c1 view pactamycin O NH NH2 NH O N OH HO HO O O OH
ergotamine 39 0.57 0.41 0.59 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
marthiapeptide A 40 0.56 0.4 0.58 1.0 Non detected. MIBiG Source CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CSC(=N2)c2csc(n2)-c2csc(n2)-c2csc(n2)[C@@H](C)NC1=O view marthiapeptide A NH O NH O S N S N S N S N NH O H
pacidamycin 5 41 0.54 0.44 0.5 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
nocardicin A 42 0.54 0.43 0.5 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
nostamide A 43 0.53 0.4 0.51 1.0 Non detected. MIBiG Source CC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@H](CCc2ccccc2)NC1=O view nostamide A NH O NH O NH O OH NH O OH NH O N O NH O
pacidamycin 2 44 0.53 0.42 0.49 1.0 Non detected. MIBiG Source C[C@H](N)C(=O)N[C@@H](Cc1cccc(O)c1)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 view pacidamycin 2 H2N O NH HO O N NH O NH O NH O HO O NH OH N O NH O O
pacidamycin 7 45 0.52 0.41 0.49 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
Legioliulin 46 0.52 0.45 0.46 1.0 Non detected. MIBiG Source O=c1oc(/C=C/C=C/c2ccccc2)cc2cccc(O)c12 view Legioliulin O O OH
isopropylstilbene 47 0.52 0.48 0.43 1.0 Non detected. MIBiG Source CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O view isopropylstilbene OH OH
atromentin 48 0.5 0.46 0.4 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
1,6-dihydro-8-propylanthraquinone 49 0.49 0.4 0.43 1.0 Non detected. MIBiG Source CCCc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view 1,6-dihydro-8-propylanthraquinone HO O OH O

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