SeMPI 2.0

Cluster scaffolds:

OH OH O NH O * OH * O * * * * * OH * O *

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
chaxamycin B 0 0.51 0.49 0.65 0.0 Glyco:0/3 MIBiG Source CC1=C2NC(=O)/C=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(/C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O view chaxamycin B NH O HO HO HO OH O OH O O H H H H H H H H H
chaxamycin C 1 0.5 0.48 0.65 0.0 Glyco:0/3 MIBiG Source CC1=C2NC(=O)/C=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](CO)/C=C(/C)C(=O)c3c(O)c(C)c(O)c(c3C1=O)C2=O view chaxamycin C NH O OH OH OH OH OH O OH HO O O H H H H H H H H H
Obafluorin 2 0.5 0.48 0.64 0.0 Glyco:0/3 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
chaxamycin A 3 0.5 0.5 0.62 0.0 Glyco:0/3 MIBiG Source CC1=C2NC(=O)/C=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(/C)C(=O)c3c(O)c(C)c(O)c(c3C1=O)C2=O view chaxamycin A NH O OH OH OH OH O OH HO O O H H H H H H H H H
naphthomycin 4 0.49 0.47 0.63 0.0 Glyco:0/3 MIBiG Source C/C1=C/C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C(/C)C(=O)c2c(O)c(C)cc3c2C(=O)C(Cl)=C(NC(=O)/C(C)=C\C=C/C=C\[C@H](C)[C@@H](O)CC1=O)C3=O view naphthomycin OH OH O OH O Cl NH O HO O O H H H H H H
phenalamide 5 0.49 0.54 0.58 0.0 Glyco:0/3 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
lasalocid 6 0.47 0.47 0.58 0.0 Glyco:0/3 MIBiG Source CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c(O)c1C(=O)[O-])C1OC(CC)(C2CCC(O)(CC)C(C)O2)CC1C.[Na+] view lasalocid O OH OH O O- O HO O Na+
chaetoglobosins 7 0.47 0.47 0.58 0.0 Glyco:0/3 MIBiG Source CC[C@H]1[C@H]2[C@H]([C@@H](C)c3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C\C(=O)[C@H](O)/C(C)=C\[C@@H](C)C/C=C\[C@H]3[C@@H]2O[C@@]21C view chaetoglobosins NH NH O O O OH O H H H
cytochalasin E 8 0.46 0.48 0.57 0.0 Glyco:0/3 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
Elansolid A1 9 0.46 0.48 0.57 0.0 Glyco:0/3 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
cytochalasin K 10 0.46 0.52 0.53 0.0 Glyco:0/3 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
thailandamide A 11 0.43 0.48 0.5 0.0 Glyco:0/3 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 12 0.43 0.48 0.5 0.0 Glyco:0/3 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
SF2575 13 0.43 0.5 0.49 0.0 Glyco:0/3 MIBiG Source C/C=C(\C)C(=O)OC1C(O)CC(c2ccc3c(c2O)C(O)=C2C(=O)C4(OC)C(O)=C(C(N)=O)C(=O)C(OC(=O)c5ccccc5O)C4CC2C3(C)OC)OC1C view SF2575 O O OH OH OH O O OH NH2 O O O O OH O O
myxochelin A 14 0.41 0.47 0.47 0.0 Glyco:0/3 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
nannocystin a 15 0.41 0.54 0.42 0.0 Glyco:0/3 MIBiG Source CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@@H](C(C)(C)O)C(=O)O[C@H](c2ccccc2)[C@H](C)/C=C\C=C(\C)[C@H](OC)C[C@@H]2O[C@@]2(C)C(=O)N1C view nannocystin a O NH Cl HO Cl O NH OH O O O O O N H
thailandamide lactone 16 0.4 0.47 0.45 0.0 Glyco:0/3 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
cryptophyicin 1 17 0.4 0.47 0.45 0.0 Glyco:0/3 MIBiG Source COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1Cl view cryptophyicin 1 O NH O O O O O O NH O Cl
Aeruginoside 126A 18 0.4 0.47 0.33 0.5 Glyco:1/3 MIBiG Source CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H](C(=O)NCCC2=CCN(C(=N)N)C2)C[C@@H]2CC[C@@H](OC3OCC(O)C(O)C3O)C[C@@H]21 view Aeruginoside 126A NH O OH O N O NH N HN NH2 O O OH OH OH H H
Desmethylsalinamide E 19 0.39 0.55 0.36 0.0 Glyco:0/3 MIBiG Source CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@@H](C)OC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](c2ccc(O)cc2)NC1=O view Desmethylsalinamide E NH O NH O OH O O OH NH O HO NH O N O OH NH O
spumigin E 20 0.38 0.47 0.41 0.0 Glyco:0/3 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
Rishirilide A 21 0.38 0.48 0.4 0.0 Glyco:0/3 MIBiG Source CC(C)CCC1(O)C2(O)C(=O)OC13C(=Cc1cccc(O)c1C3O)C(=O)C2C.CC(C)CCC1(O)c2cc3c(O)cccc3cc2C(=O)C(C)C1(O)C(=O)O view Rishirilide A OH HO O O OH OH O OH OH O OH O HO
Chondramid A 22 0.37 0.49 0.37 0.0 Glyco:0/3 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
amychelin 23 0.36 0.47 0.36 0.0 Glyco:0/3 MIBiG Source CC(O)[C@@H](NC(=O)C[C@@H](O)C[C@@H](O)[C@@H](CO)NC(=O)c1ccccc1O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc2cc(O)c(O)cc2[N+](C)(C)C1 view amychelin HO NH O OH OH OH NH O HO O NH OH O NH HO O NH OH OH N+
heterobactin A 24 0.36 0.49 0.35 0.0 Glyco:0/3 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
Desmethylsalinamide C 25 0.36 0.52 0.33 0.0 Glyco:0/3 MIBiG Source C/C=C(C)/C=C/C(=O)NCC(=O)OC[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@@H](C)OC1=O view Desmethylsalinamide C O NH O O NH O OH NH O N O OH NH O NH O NH O OH O O
Salinamide F 26 0.35 0.49 0.33 0.0 Glyco:0/3 MIBiG Source CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@@H](C)OC(=O)[C@@H]2COC(=O)CNC(=O)/C=C\[C@](O)(CO)[C@@H](C)Oc3ccc(cc3)[C@H](NC1=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O)C(=O)N2 view Salinamide F NH O NH O OH O O O O NH O HO HO O NH O O N O NH OH O NH H H H H H
nostocyclopeptide 27 0.35 0.5 0.32 0.0 Glyco:0/3 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
Rhabdopeptide 1 28 0.35 0.53 0.31 0.0 Glyco:0/3 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
Rhabdopeptide 2 29 0.35 0.54 0.3 0.0 Glyco:0/3 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
tubulysin I 30 0.34 0.48 0.32 0.0 Glyco:0/3 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
tubulysin C 31 0.34 0.47 0.32 0.0 Glyco:0/3 MIBiG Source CCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[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 C O O N O NH O N O O N O NH HO O OH S
tubulysin A 32 0.34 0.47 0.32 0.0 Glyco:0/3 MIBiG Source CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[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 A NH O N O N O O O O N O NH HO O OH S
tubulysin G 33 0.34 0.47 0.32 0.0 Glyco:0/3 MIBiG Source CC[C@@H](C)[C@@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[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 G NH O N O N O O O O N O NH HO O OH S
tubulysin B 34 0.34 0.47 0.32 0.0 Glyco:0/3 MIBiG Source CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[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 B O O N O NH O N O O N O NH HO O OH S
tubulysin H 35 0.34 0.5 0.31 0.0 Glyco:0/3 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](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C view tubulysin H NH O N O N O O O O N O NH O OH S
anabaenopeptin 36 0.34 0.51 0.29 0.0 Glyco:0/3 MIBiG Source CC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)N(C)C1=O view anabaenopeptin NH O NH O NH N NH2 NH2 O OH NH O NH O N O HO N O
Rhabdopeptide 3 37 0.34 0.52 0.28 0.0 Glyco:0/3 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)N(C)[C@@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C)C(C)C view Rhabdopeptide 3 NH O N O NH O N O N O NH
virginiamycin 38 0.33 0.49 0.3 0.0 Glyco:0/3 MIBiG Source CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C1=O view virginiamycin NH O NH O N HO O O NH O O N O N O N O
tubulysin F 39 0.33 0.49 0.3 0.0 Glyco:0/3 MIBiG Source CCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C view tubulysin F O O N O NH O N O O N O NH O OH S
tubulysin D 40 0.33 0.49 0.3 0.0 Glyco:0/3 MIBiG Source CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C view tubulysin D NH O N O N O O O O N O NH O OH S
tubulysin E 41 0.33 0.49 0.3 0.0 Glyco:0/3 MIBiG Source CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C view tubulysin E O O N O NH O N O O N O NH O OH S
aureobasidin A1 42 0.33 0.48 0.3 0.0 Glyco:0/3 MIBiG Source CC[C@@H](C)[C@@H]1OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C1=O view aureobasidin A1 O O OH N O NH O N O NH O N O N O NH O N O H
cyclomarin D 43 0.33 0.47 0.3 0.0 Glyco:0/3 MIBiG Source C=CC(C)(C)n1cc([C@@H](O)[C@@H]2NC(=O)[C@H]([C@H](C)C=C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](OC)c3ccccc3)NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)NC2=O)c2ccccc21 view cyclomarin D N OH NH O NH O N O NH O O NH O NH O HO NH O
vibriobactin 44 0.33 0.5 0.29 0.0 Glyco:0/3 MIBiG Source CC1O/C(=C2/C=CC=C(O)C2=O)NC1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@H]1N/C(=C2\C=CC=C(O)C2=O)O[C@@H]1C view vibriobactin O OH O NH O NH N NH O OH OH O NH HO O O
Rhabdopeptide 4 45 0.33 0.5 0.28 0.0 Glyco:0/3 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)N(C)[C@@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C)C(C)C view Rhabdopeptide 4 NH O N O N O N O N O NH
beauvericin 46 0.32 0.49 0.28 0.0 Glyco:0/3 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
vulnibactin 47 0.32 0.48 0.27 0.0 Glyco:0/3 MIBiG Source CC1O/C(=C2/C=CC=CC2=O)NC1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@H]1N/C(=C2\C=CC=CC2=O)O[C@@H]1C view vulnibactin O O NH O NH N NH O OH OH O NH O O
pacidamycin 2 48 0.31 0.47 0.27 0.0 Glyco:0/3 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
viridogrisein 49 0.31 0.51 0.23 0.0 Glyco:0/3 MIBiG Source CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]2C[C@@H](O)CN2C1=O view viridogrisein NH O NH O N OH O O N O NH O N O N O OH N O H

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