SeMPI 2.0

Cluster scaffolds:

O NH SH O NH SH O NH 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
Deoxy-Cyclochlorotine 3 0.74 0.6 0.78 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 4 0.74 0.62 0.76 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
Cyclotine 0 0.76 0.64 0.78 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
Cyclochlorotine B 1 0.75 0.63 0.78 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 2 0.75 0.63 0.77 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
Rhabdopeptide 1 5 0.71 0.53 0.78 1.0 Non detected. 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
Xenotetrapeptide 6 0.7 0.44 0.81 1.0 Non detected. MIBiG Source CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC1=O view Xenotetrapeptide NH O NH O NH O NH O
Rhabdopeptide 2 7 0.69 0.48 0.77 1.0 Non detected. 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
Rhabdopeptide 3 8 0.67 0.48 0.73 1.0 Non detected. 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
amychelin 9 0.67 0.52 0.7 1.0 Non detected. 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+
Xenortide C 10 0.67 0.51 0.7 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
Ambactin 11 0.67 0.51 0.7 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
marthiapeptide A 12 0.66 0.45 0.73 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
Xenortide A 13 0.66 0.5 0.69 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
Rhabdopeptide 4 14 0.65 0.43 0.72 1.0 Non detected. 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
nostocyclopeptide 15 0.65 0.47 0.69 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
Bicornutin A2 16 0.64 0.48 0.68 1.0 Non detected. MIBiG Source CC(C)C[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCCc1ccccc1 view Bicornutin A2 NH O NH2 NH NH NH2 O NH NH HN NH2 O NH NH HN NH2 O NH NH NH H2N O NH
Desmethylsalinamide E 17 0.64 0.47 0.68 1.0 Non detected. 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
cahuitamycin B 18 0.64 0.56 0.62 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
anabaenopeptin 19 0.62 0.43 0.67 1.0 Non detected. 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
cyanopeptolin 20 0.62 0.43 0.66 1.0 Non detected. MIBiG Source CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](O)COS(=O)(=O)O)[C@@H](C)OC1=O view cyanopeptolin NH O N O N O HO NH O N NH2 NH2 NH O NH O OH O S O O OH O O H
malleobactin B 21 0.62 0.47 0.64 1.0 Non detected. MIBiG Source NCCCCNC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CCCNO)NC=O)[C@@H](O)C(=O)O view malleobactin B H2N NH O N OH O NH O OH NH O NH O NH HO NH O HO O OH
malleobactin C 22 0.62 0.46 0.64 1.0 Non detected. MIBiG Source NCCCCNC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CCCN=O)NC=O)[C@@H](O)C(=O)O view malleobactin C H2N NH O N OH O NH O OH NH O NH O N O NH O HO O OH
Xenortide D 23 0.62 0.46 0.64 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
Sevadicin 24 0.62 0.48 0.62 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
serinocyclin A 25 0.61 0.44 0.64 1.0 Non detected. MIBiG Source NCC[C@H](O)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C2(CC2)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)CCNC1=O view serinocyclin A NH2 OH NH O OH NH O OH N O NH O OH NH O OH NH O NH O H
Malleobactin A 26 0.61 0.46 0.63 1.0 Non detected. MIBiG Source NCCCCNC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CCC[N+](=O)[O-])NC=O)[C@@H](O)C(=O)O view Malleobactin A H2N NH O N OH O NH O OH NH O NH O N+ O O- NH O HO O OH
Xenortide B 27 0.61 0.45 0.63 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
terezine D 28 0.61 0.49 0.61 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
cahuitamycin A 29 0.61 0.5 0.6 1.0 Non detected. MIBiG Source O=CN(O)CCC[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1COC(c2ccccc2O)=N1)C(=O)N1NCCC[C@@H]1C(=O)NCCC(=O)O view cahuitamycin A O N OH NH O HO NH O O OH N O N NH O NH O OH
Benzylpenicillin 30 0.61 0.53 0.57 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
anabaenopeptin NZ 857 31 0.6 0.43 0.63 1.0 Non detected. MIBiG Source CC[C@@H](C)[C@@H]1NC(=O)C(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)CN(C)C(=O)C(CCc2ccc(O)cc2)NC1=O view anabaenopeptin NZ 857 NH O NH O NH O OH NH O OH NH O N O HO NH O
cahuitamycin C 32 0.6 0.47 0.6 1.0 Non detected. MIBiG Source Cc1cccc(O)c1C1=N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](CCCN(O)C=O)C(=O)N2NCCC[C@@H]2C(=O)NCCC(=O)O)CO1 view cahuitamycin C OH N O NH OH O NH N OH O O N NH O NH O OH O
AM-toxin 33 0.58 0.51 0.52 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
heterobactin A 34 0.56 0.43 0.55 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
Fimsbactin A 35 0.56 0.43 0.54 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCCNC(=O)[C@H](COC(=O)c1cccc(O)c1O)NC(=O)[C@@H]1COC(c2cccc(O)c2O)=N1 view Fimsbactin A O N OH NH O O O OH HO NH O O OH HO N
eponemycin 36 0.56 0.46 0.52 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
pacidamycin 5 37 0.55 0.44 0.52 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
pacidamycin 7 38 0.55 0.44 0.51 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
pacidamycin 2 39 0.55 0.44 0.51 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
Myxoprincomide-c506 40 0.55 0.44 0.51 1.0 Non detected. MIBiG Source CNC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN)CC(=O)NC(C)C(=O)O)C(C)C)C(C)(C)O view Myxoprincomide-c506 NH OH O NH O NH O NH HO O NH O O NH OH O NH OH O NH NH2 O NH O OH HO
azaspirene 41 0.55 0.51 0.46 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
chloramphenicol 42 0.54 0.43 0.51 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
haliamide 43 0.54 0.45 0.5 1.0 Non detected. MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide NH O
pseurotin 44 0.52 0.47 0.44 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
cytochalasin K 45 0.51 0.47 0.42 1.0 Non detected. 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
AK-toxin 46 0.5 0.46 0.41 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
cytochalasin E 47 0.49 0.45 0.4 1.0 Non detected. 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
andrimid 48 0.49 0.49 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
phenalamide 49 0.45 0.44 0.32 1.0 Non detected. 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

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