SeMPI 2.0

Cluster scaffolds:

O NH OH O O OH O NH

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
frenolicin 6 0.58 0.45 0.57 1.0 Non detected. MIBiG Source CCC[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O view frenolicin O O O O OH O H H
azaspirene 7 0.57 0.42 0.58 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
Antimycin 0 0.64 0.44 0.7 1.0 Non detected. MIBiG Source CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C view Antimycin O O NH O NH O OH O O O O
Obafluorin 1 0.62 0.42 0.67 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
Xenocoumacin II 2 0.62 0.46 0.64 1.0 Non detected. MIBiG Source CC(C)CC(NC(=O)C(O)C(O)C1CCCN1)C1Cc2cccc(O)c2C(=O)O1 view Xenocoumacin II NH O OH OH NH OH O O
Xenocoumacin 1 3 0.6 0.44 0.61 1.0 Non detected. MIBiG Source CC(C)CC(NC(=O)C(O)C(O)C(N)CCCN=C(N)N)C1Cc2cccc(O)c2C(=O)O1 view Xenocoumacin 1 NH O OH OH NH2 N NH2 NH2 HO O O
Promysalin 4 0.59 0.41 0.62 1.0 Non detected. MIBiG Source CCCCCCC(CCCCCC(O)C(N)=O)OC(=O)C1CC=CN1C(=O)c1ccccc1O view Promysalin OH NH2 O O O N O OH
AK-toxin 5 0.59 0.42 0.61 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
pyridomycin 8 0.57 0.43 0.57 1.0 Non detected. MIBiG Source CC/C(C)=C1\OC(=O)[C@H](C)[C@@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O view pyridomycin O O OH N NH O NH O N OH O O
vanchrobactin 9 0.57 0.53 0.5 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
celesticetin 10 0.56 0.41 0.57 1.0 Non detected. MIBiG Source CO[C@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C)[C@H]1O[C@H](SCCOC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@H]1O view celesticetin O NH O N O S O O OH OH OH HO
prealnumycin 11 0.56 0.41 0.57 1.0 Non detected. MIBiG Source CCC[C@H]1OC(C)=Cc2cc3c(c(O)c21)C(=O)C=CC3=O view prealnumycin O OH O O
pseurotin 12 0.56 0.42 0.55 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
tomaymycin 13 0.56 0.42 0.55 1.0 Non detected. MIBiG Source C/C=C1\CC2C(OC)Nc3cc(O)c(OC)cc3C(=O)N2C1 view tomaymycin O NH HO O O N
myxochelin A 14 0.56 0.5 0.49 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
porothramycin 15 0.55 0.44 0.52 1.0 Non detected. MIBiG Source COc1cccc2c1N[C@H](O)C1CC(/C=C/C(=O)N(C)C)=CN1C2=O view porothramycin O NH OH O N N O
AM-toxin 16 0.55 0.46 0.5 1.0 Non detected. MIBiG Source C=C1NC(=O)C(CCc2ccc(OC)cc2)NC(=O)C(C(C)C)OC(=O)C(C)NC1=O view AM-toxin NH O O NH O O O NH O
myxochelin B 17 0.55 0.47 0.49 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
Fluostatin H 18 0.54 0.42 0.52 1.0 Non detected. MIBiG Source CCCC(C)C(=O)O[C@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@]2(C)O[C@H]12 view Fluostatin H O O OH O OH O O H
nocardicin A 19 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
haliamide 20 0.53 0.43 0.49 1.0 Non detected. MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide NH O
tambromycin 21 0.52 0.41 0.49 1.0 Non detected. MIBiG Source Cn1cc(C2=N[C@](C)(C(=O)N[C@H](C(=O)N[C@@](C)(CO)C(=O)O)[C@H]3CCCN3)CO2)c2c(O)cc(Cl)cc21 view tambromycin N N O NH O NH OH O OH NH O HO Cl
dehydrocurvularin 22 0.52 0.42 0.48 1.0 Non detected. MIBiG Source C[C@H]1CCC/C=C\C(=O)c2c(O)cc(O)cc2CC(=O)O1 view dehydrocurvularin O OH OH O O
Mensacaricin 23 0.52 0.42 0.47 1.0 Non detected. MIBiG Source COc1cccc2c1[C@H](OC)[C@]13O[C@@]1(C2=O)[C@H](O)[C@H](C)[C@@](O)(C(=O)[C@@H]1O[C@H]1C)[C@@H]3O view Mensacaricin O O O O OH OH O O OH
tryprostatin A 24 0.51 0.41 0.47 1.0 Non detected. MIBiG Source COc1ccc2c(CC3NC(=O)C4CCCN4C3=O)c(CC=C(C)C)[nH]c2c1 view tryprostatin A O NH O N O NH
chloramphenicol 25 0.51 0.43 0.44 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
Benzylpenicillin 26 0.51 0.45 0.43 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
Chondrochloren 27 0.5 0.41 0.45 1.0 Non detected. MIBiG Source CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)/C(C)=C/[C@@H](OC)[C@@H](O)[C@@H](OC)C(=O)N/C=C\c1ccc(O)c(Cl)c1 view Chondrochloren HO O O OH O O NH OH Cl
hygromycin B 28 0.5 0.43 0.43 1.0 Non detected. MIBiG Source CC(=O)[C@H]1O[C@@H](Oc2ccc(/C=C(\C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)cc2O)[C@@H](O)[C@@H]1O view hygromycin B O O O O NH OH OH O O OH OH OH OH H H
terezine D 29 0.5 0.43 0.43 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
delta-(L-alpha-aminoadipyl)-L-cysteine-D-valine 30 0.5 0.45 0.42 1.0 Non detected. MIBiG Source CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] view delta-(L-alpha-aminoadipyl)-L-cysteine-D-valine NH O SH NH O NH3+ O O- O O-
heterobactin A 31 0.49 0.41 0.42 1.0 Non detected. MIBiG Source N/C(=N\C(=O)c1cccc(O)c1O)NCCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)NCC(=O)N[C@H]1CCCN(O)C1=O view heterobactin A NH2 N O OH HO NH NH O OH OH O NH O NH N OH O
ergometrine 32 0.49 0.41 0.42 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
pendolmycin 33 0.49 0.43 0.41 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
gaudimycin A 34 0.49 0.44 0.4 1.0 Non detected. MIBiG Source CC1=CC(=O)[C@]2(O)C3=C(CC[C@]2(O)C1)C(=O)c1c(O)cccc1C3=O view gaudimycin A O OH OH O OH O
methylpendolmycin 35 0.49 0.43 0.4 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
gaudimycin C 36 0.48 0.43 0.39 1.0 Non detected. MIBiG Source CC1=CC(=O)[C@]2(O)C3=C(C(=O)c4c(O)cccc4C3=O)[C@@H](O)C[C@]2(O)C1 view gaudimycin C O OH O OH O OH OH
cahuitamycin B 37 0.48 0.43 0.38 1.0 Non detected. MIBiG Source O=CN(O)CCC[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)c1ccccc1O)C(=O)N1NCCC[C@@H]1C(=O)NCCC(=O)O view cahuitamycin B O N OH NH O OH NH O OH NH O OH O N NH O NH O OH
5-hydroxyanthrotainin 38 0.47 0.41 0.38 1.0 Non detected. MIBiG Source COc1cc(O)c2c(O)c3c(cc2c1)[C@H](O)[C@@]1(O)CC(O)=C(C(N)=O)C(=O)[C@@]1(O)C3=O view 5-hydroxyanthrotainin O OH OH OH OH OH NH2 O O OH O
Lyngbyatoxin 39 0.47 0.41 0.38 1.0 Non detected. MIBiG Source C=C[C@@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C view Lyngbyatoxin NH HO NH O N
eponemycin 40 0.47 0.43 0.37 1.0 Non detected. MIBiG Source C=C(C)C[C@H](NC(=O)C(CO)NC(=O)CCCCC(C)C)C(=O)[C@@]1(CO)CO1 view eponemycin NH O OH NH O O OH O
andrimid 41 0.46 0.41 0.37 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
1-(2,3,5,10-tetrahydroxy-7-methoxy-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl)pentane-2,4-dione 42 0.46 0.43 0.34 1.0 Non detected. MIBiG Source COc1cc(O)c2c(O)c3c(cc2c1)CC(O)(CC(=O)CC(C)=O)C(O)C3=O view 1-(2,3,5,10-tetrahydroxy-7-methoxy-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl)pentane-2,4-dione O OH OH OH O O OH O
Cyclotine 43 0.46 0.45 0.33 1.0 Non detected. 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
nogalaviketone 44 0.45 0.41 0.35 1.0 Non detected. MIBiG Source COC(=O)[C@@H]1c2cc3c(c(O)c2C(=O)C[C@]1(C)O)C(=O)c1c(O)cccc1C3=O view nogalaviketone O O OH O OH O OH O
nogalavinone 45 0.45 0.41 0.35 1.0 Non detected. MIBiG Source COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O)C[C@]1(C)O)C(=O)c1c(O)cccc1C3=O view nogalavinone O O OH OH OH O OH O
Deoxy-Cyclochlorotine 46 0.45 0.44 0.32 1.0 Non detected. 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
Hydroxy-cyclochlorotine 47 0.45 0.44 0.32 1.0 Non detected. 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
Cyclochlorotine B 48 0.45 0.44 0.32 1.0 Non detected. 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
cyclochlorotine 49 0.45 0.44 0.32 1.0 Non detected. 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

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