SeMPI 2.0

Cluster scaffolds:

O OH O NH OH 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
anthramycin 16 0.48 0.45 0.63 0.0 Cl:0/2 MIBiG Source Cc1ccc2c(c1O)NC(O)C1CC(/C=C/C(N)=O)=CN1C2=O view anthramycin OH NH OH NH2 O N O
ochratoxin A 0 0.66 0.46 0.8 0.67 Cl:1/2 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
Chondrochloren 1 0.65 0.51 0.75 0.67 Cl:1/2 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
azaspirene 2 0.6 0.51 0.82 0.0 Cl:0/2 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
pseurotin 3 0.57 0.48 0.79 0.0 Cl:0/2 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
coronatine 4 0.56 0.45 0.79 0.0 Cl:0/2 MIBiG Source CC[C@H]1C[C@@]1(NC(=O)C1=C[C@H](CC)C[C@@H]2C(=O)CC[C@H]12)C(=O)O view coronatine NH O O O OH H H
Macbecin II 5 0.55 0.46 0.75 0.0 Cl:0/2 MIBiG Source COC1CC(C)C(OC)c2cc(O)cc(c2O)NC(=O)/C(C)=C\C=C/C(C)C(OC(N)=O)/C(C)=C\C(C)C1OC view Macbecin II O O OH HO NH O O H2N O O
Platencin 6 0.53 0.48 0.71 0.0 Cl:0/2 MIBiG Source C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)C2C[C@@H]1CC3 view Platencin O O NH OH O OH OH H
cytochalasin K 7 0.53 0.5 0.68 0.0 Cl:0/2 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
merochlorin A 8 0.53 0.47 0.54 0.67 Cl:1/2 MIBiG Source CC(C)=CCC[C@]1(C)[C@@H]2CC(=C(C)C)C[C@]23C(=O)[C@@]1(Cl)C(=O)c1c(O)cc(O)cc13 view merochlorin A O Cl O OH HO H
haliamide 9 0.52 0.45 0.7 0.0 Cl:0/2 MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide NH O
hitachimycin 10 0.51 0.46 0.68 0.0 Cl:0/2 MIBiG Source CO[C@H]1C[C@@H]2/C=C(C)\C=C/C=C\C(=O)N[C@@H](c3ccccc3)C/C=C\CC[C@H](O)CC(=O)C2=C1O view hitachimycin O O NH OH O OH H
napyradiomycin 11 0.51 0.45 0.44 1.0 Cl:2/2 MIBiG Source CC(C)=CCC/C(C)=C/C[C@@]12OC(C)(C)[C@H](Cl)C[C@]1(Cl)C(=O)c1c(O)cc(O)cc1C2=O view napyradiomycin O Cl Cl O HO OH O
cytochalasin E 12 0.5 0.46 0.66 0.0 Cl:0/2 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
porothramycin 13 0.5 0.46 0.65 0.0 Cl:0/2 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
9-methylstreptimidone 14 0.5 0.48 0.64 0.0 Cl:0/2 MIBiG Source C/C=C\C(C)=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 view 9-methylstreptimidone O OH O NH O
Xenocoumacin II 15 0.49 0.47 0.62 0.0 Cl:0/2 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
merochlorin D 17 0.48 0.46 0.44 0.67 Cl:1/2 MIBiG Source CC(C)=CCC/C(C)=C/CC(CC1(O)C(=O)c2cc(O)cc(O)c2C(=O)C1(C)Cl)=C(C)C view merochlorin D OH O OH OH O Cl
spumigin E 18 0.47 0.47 0.59 0.0 Cl:0/2 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
Xenocoumacin 1 19 0.46 0.45 0.59 0.0 Cl:0/2 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
Chondramid A 20 0.46 0.46 0.58 0.0 Cl:0/2 MIBiG Source COC1C(=O)OC(C)C(C)/C=C(/C)CC(C)C(=O)NC(C)C(=O)N(C)C(Cc2c[nH]c3ccccc23)C(=O)NC1c1ccc(O)cc1 view Chondramid A O O O O NH O N NH O NH OH
deschloro-merochlorin A 21 0.46 0.48 0.55 0.0 Cl:0/2 MIBiG Source CC(C)=CCC[C@@]1(C)[C@@H]2C(=O)c3c(O)cc(O)cc3[C@@]3(CC(=C(C)C)C[C@H]31)C2=O view deschloro-merochlorin A O OH OH O H H
thailandamide A 22 0.46 0.5 0.54 0.0 Cl:0/2 MIBiG Source CO[C@H](/C(C)=C/C=C/C=C(C)/C=C/C[C@H](O)CC(=O)/C=C/C=C(C)/C=C/[C@@H](C)NC(=O)[C@H](C)C/C=C/C[C@@H](O)Cc1ccc(O)cc1)[C@@H](C)C(=O)O view thailandamide A O OH O NH O HO OH O OH
thailandamide B 23 0.46 0.5 0.54 0.0 Cl:0/2 MIBiG Source CO[C@H](/C(C)=C/C=C/C=C(C)/C=C/C[C@H](O)CC(=O)/C=C\C=C(C)\C=C\[C@@H](C)NC(=O)[C@H](C)C/C=C/C[C@@H](O)Cc1ccc(O)cc1)[C@@H](C)C(=O)O view thailandamide B O OH O NH O HO HO O OH
thailandamide lactone 24 0.45 0.47 0.54 0.0 Cl:0/2 MIBiG Source CO[C@H]1[C@@H](C)C(=O)O[C@@]1(C)/C=C/C=C/C(C)=C/C=C/C(O)=C/C(=O)/C=C/C=C(C)/C=C/[C@@H](C)NC(=O)[C@H](C)C/C=C/C[C@@H](O)Cc1ccc(O)cc1 view thailandamide lactone O O O OH O NH O HO OH
andrimid 25 0.45 0.47 0.54 0.0 Cl:0/2 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
Lyngbyatoxin 26 0.44 0.45 0.55 0.0 Cl:0/2 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
vanchrobactin 27 0.44 0.46 0.53 0.0 Cl:0/2 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
Aeruginosin 98-B 28 0.43 0.5 0.49 0.0 Cl:0/2 MIBiG Source CC[C@@H](C)[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1[C@H](C(=O)NCCCCN=C(N)N)C[C@@H]2CC[C@@H](OS(=O)(=O)O)C[C@@H]21 view Aeruginosin 98-B NH O OH OH O N O NH N H2N NH2 O S O O OH H H
phenalamide 29 0.43 0.51 0.47 0.0 Cl:0/2 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
Benzylpenicillin 30 0.42 0.45 0.51 0.0 Cl:0/2 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
valclavam 31 0.42 0.46 0.5 0.0 Cl:0/2 MIBiG Source CC(C)C(N)C(=O)NC(C(=O)O)C(O)CC1CN2C(=O)CC2O1 view valclavam NH2 O NH O OH OH N O O
Dorrigocin B 32 0.42 0.45 0.5 0.0 Cl:0/2 MIBiG Source CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)[C@@H](O)/C(C)=C/[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 view Dorrigocin B O O HO OH OH O O NH O
AK-toxin 33 0.42 0.48 0.49 0.0 Cl:0/2 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
deschloro-merochlorin B 34 0.42 0.46 0.49 0.0 Cl:0/2 MIBiG Source CC(C)=CCCC1(C)OC2=CC(=O)c3c(O)cc(O)cc3C23CC(=C(C)C)CC13 view deschloro-merochlorin B O O HO OH
Promysalin 35 0.41 0.45 0.49 0.0 Cl:0/2 MIBiG Source CCCCCCC(CCCCCC(O)C(N)=O)OC(=O)C1CC=CN1C(=O)c1ccccc1O view Promysalin OH NH2 O O O N O OH
AM-toxin 36 0.41 0.45 0.48 0.0 Cl:0/2 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
Hapalosin 37 0.4 0.45 0.47 0.0 Cl:0/2 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
gaudimycin C 38 0.4 0.46 0.45 0.0 Cl:0/2 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
cystargolide A 39 0.4 0.47 0.44 0.0 Cl:0/2 MIBiG Source CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1OC(=O)[C@H]1C(C)C)C(C)C)C(=O)O view cystargolide A NH O NH O O O O OH
pyridomycin 40 0.39 0.46 0.43 0.0 Cl:0/2 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
cystargolide B 41 0.39 0.46 0.43 0.0 Cl:0/2 MIBiG Source CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1OC(=O)[C@H]1C(C)C)C(C)C)C(=O)O view cystargolide B NH O NH O O O O OH
Soraphen 42 0.38 0.45 0.43 0.0 Cl:0/2 MIBiG Source *[C@@H]1/C=C\C(C)[C@@H]2O[C@@](O)([C@H](C)C(=O)O[C@H](c3ccccc3)CCCC[C@@H]1*)[C@H](*)[C@@H](O)[C@@H]2C view Soraphen * O OH O O * * OH H
Elansolid A1 43 0.38 0.49 0.39 0.0 Cl:0/2 MIBiG Source COC(c1ccc(O)cc1)C1C(/C=C\C=C\C=C/C(O)C(C)C(O)C/C=C(C)/C=C/C(=O)O)C(C)=CC2C1C(C)(C)C[C@]2(C)O view Elansolid A1 O OH HO OH O OH OH
furaquinocin A 44 0.36 0.45 0.39 0.0 Cl:0/2 MIBiG Source COC1=C(C)C(=O)c2c(cc(O)c3c2OC(C)C3(C)C(O)C/C=C(\C)CO)C1=O view furaquinocin A O O HO O OH OH O
pacidamycin 5 45 0.36 0.46 0.37 0.0 Cl:0/2 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
tubulysin I 46 0.35 0.45 0.37 0.0 Cl:0/2 MIBiG Source CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(C)=O)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C view tubulysin I NH O N O N O O O O N O NH HO O OH S
pacidamycin 2 47 0.35 0.45 0.36 0.0 Cl:0/2 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
7-deoxypactamycin 48 None 0.46 None 0.0 Cl:0/2 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 None
pactamycin 49 None 0.45 None 0.0 Cl:0/2 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 None

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