SeMPI 2.0

Cluster scaffolds:

OH OH O NH NH O NH OH O NH O N SH O N 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
cahuitamycin B 0 0.67 0.55 0.68 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
brevianamide F 1 0.66 0.48 0.72 1.0 Non detected. MIBiG Source O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 view brevianamide F O NH NH O N H
Ambactin 2 0.66 0.48 0.71 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
Cyclotine 3 0.66 0.51 0.69 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
amychelin 4 0.66 0.54 0.66 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+
vanchrobactin 5 0.65 0.48 0.69 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
Cyclochlorotine B 6 0.65 0.5 0.68 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
nostocyclopeptide 7 0.65 0.5 0.67 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
cyclochlorotine 8 0.65 0.5 0.67 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
cahuitamycin A 9 0.65 0.5 0.67 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
Hydroxy-cyclochlorotine 10 0.65 0.52 0.66 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
heterobactin A 11 0.65 0.55 0.63 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
cahuitamycin C 12 0.64 0.49 0.66 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
thaxtomin 13 0.64 0.51 0.64 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-
Deoxy-Cyclochlorotine 14 0.63 0.49 0.65 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
Desmethylsalinamide E 15 0.63 0.51 0.62 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
heterobactin S2 16 0.63 0.54 0.6 1.0 Non detected. MIBiG Source N/C(=N\C(=O)c1cccc(O)c1O)NCCC[C@@H](NC(=O)c1ccc(S(=O)(=O)O)c(O)c1O)C(=O)NCC(=O)N[C@H]1CCCN(O)C1=O view heterobactin S2 NH2 N O OH HO NH NH O S O O OH OH OH O NH O NH N OH O
spumigin E 17 0.62 0.47 0.63 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
terezine D 18 0.61 0.49 0.6 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
ergotamine 19 0.6 0.5 0.58 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
Arylomycin 20 0.6 0.51 0.57 1.0 Non detected. MIBiG Source CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O view Arylomycin O N OH O NH O NH O N O NH O NH O HO OH OH
Xenortide D 21 0.59 0.56 0.51 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 22 0.59 0.55 0.51 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
Chondramid A 23 0.59 0.61 0.47 1.0 Non detected. 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
telomycin 24 0.58 0.5 0.54 1.0 Non detected. MIBiG Source CC(C)[C@H](O)[C@@H]1NC(=O)[C@H]([C@H](C)c2c[nH]c3ccccc23)NC(=O)/C(=C\c2c[nH]c3ccccc23)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)C[C@H](N)C(=O)O)[C@@H](C)OC(=O)[C@@H]2[C@H](O)CCN2C1=O view telomycin HO NH O NH NH O NH NH O HO N O NH O NH O OH NH O NH O OH NH O NH2 O OH O O OH N O H H
anabaenopeptin 25 0.58 0.51 0.52 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
Xenortide B 26 0.58 0.56 0.5 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
myxochelin B 27 0.57 0.47 0.54 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
myxochelin A 28 0.57 0.49 0.52 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
WAP-8294A2 (lotilibcin) 29 0.56 0.49 0.51 1.0 Non detected. MIBiG Source CC(C)CCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H](O)C(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C(C)C)C(=O)O1 view WAP-8294A2 (lotilibcin) O NH OH O NH HO NH2 O O NH HO O NH O N O NH O NH NH2 O NH O OH O NH NH2 O O NH NH O NH NH2 O N O O
Fimsbactin A 30 0.56 0.49 0.51 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
anabaenopeptin NZ 857 31 0.56 0.48 0.51 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
chaetoglobosins 32 0.56 0.49 0.5 1.0 Non detected. 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
pacidamycin 1 33 0.56 0.59 0.42 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](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 view pacidamycin 1 NH2 O NH HO O N NH O NH O NH NH O HO O NH OH N O NH O O
pacidamycin 6 34 0.55 0.58 0.41 1.0 Non detected. MIBiG Source C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)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 6 NH O NH NH O HO O NH O NH OH N O NH O O N O HO NH O NH2
Microsclerodermin 35 0.54 0.53 0.44 1.0 Non detected. MIBiG Source CN1CC(=O)N[C@H](Cc2c[nH]c3cc(Cl)ccc23)C(=O)NCC(=O)NC[C@H](O)CC(=O)N[C@H]([C@H](O)[C@@H](O)C/C=C/c2ccccc2)[C@H](O)C(=O)N[C@@H]2CC(=O)N[C@@]2(O)CC1=O view Microsclerodermin N O NH NH Cl O NH O NH OH O NH OH OH OH O NH O NH HO O H
Microsclerodermin M 36 0.54 0.54 0.43 1.0 Non detected. MIBiG Source CN1CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)NC[C@H](O)CC(=O)N[C@H]([C@H](O)[C@@H](O)C/C=C/C=C/C=C/c2ccccc2)[C@H](O)C(=O)N[C@@H]2CC(=O)N[C@@]2(O)CC1=O view Microsclerodermin M N O NH NH O NH O NH OH O NH OH OH OH O NH O NH HO O H
pacidamycin 3 37 0.54 0.52 0.43 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](Cc1cccc(O)c1)C(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 view pacidamycin 3 H2N O NH HO O N NH O NH O NH HO O HO O NH OH N O NH O O
nannocystin a 38 0.53 0.48 0.45 1.0 Non detected. 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
pacidamycin 2 39 0.53 0.51 0.43 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 40 0.53 0.51 0.42 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 4 41 0.53 0.59 0.36 1.0 Non detected. MIBiG Source C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)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 4 NH O NH NH O HO O NH O NH OH N O NH O O N O H2N OH
napsamycin C 42 0.5 0.48 0.38 1.0 Non detected. MIBiG Source CSCCC(NC(=O)NC(Cc1cccc(O)c1)C(=O)O)C(=O)NC(C(=O)N/C=C1/CC(O)C(N2CCC(=O)NC2=O)O1)C(C)N(C)C(=O)C1Cc2cc(O)ccc2CN1 view napsamycin C S NH O NH OH O OH O NH O NH OH N O NH O O N O HO NH
pacidamycin 5 43 0.5 0.52 0.37 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 D 44 0.5 0.58 0.32 1.0 Non detected. MIBiG Source C[C@H](N)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 view pacidamycin D H2N O N NH O NH O NH NH O HO O NH OH N O NH O O
mureidomycin B 45 0.49 0.49 0.36 1.0 Non detected. MIBiG Source CSCCC(NC(=O)NC(Cc1cccc(O)c1)C(=O)O)C(=O)NC(C(=O)N/C=C1\CC(O)C(N2CCC(=O)NC2=O)O1)C(C)N(C)C(=O)C(N)Cc1cccc(O)c1 view mureidomycin B S NH O NH OH O OH O NH O NH OH N O NH O O N O NH2 OH
bacillibactin 46 0.48 0.49 0.34 1.0 Non detected. MIBiG Source C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc(O)c1O view bacillibactin O O NH O NH O HO OH O O NH O NH O OH OH O O NH O NH O OH HO
enterobactin 47 0.45 0.48 0.3 1.0 Non detected. MIBiG Source O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC1=O)c1cccc(O)c1O view enterobactin O NH O O NH O OH OH O O NH O HO OH O O OH HO
mureidomycin A 48 0.45 0.47 0.29 1.0 Non detected. MIBiG Source CSCC[C@H](NC(=O)NC(Cc1cccc(O)c1)C(=O)O)C(=O)N(/C=C1\CC(O)C(n2ccc(=O)[nH]c2=O)O1)C(=O)C(N)C(C)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1 view mureidomycin A S NH O NH OH O HO O N HO N O NH O O O NH2 N O NH2 OH
Rishirilide A 49 0.42 0.47 0.23 1.0 Non detected. 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

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