SeMPI 2.0

Cluster scaffolds:

NH2 O NH O NH HO O NH NH O OH

2

H2N O OH

3

NH2

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 0 0.7 0.52 0.75 1.0 Cl:2/2 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
cyclochlorotine 1 0.68 0.5 0.73 1.0 Cl:2/2 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
Hydroxy-cyclochlorotine 2 0.68 0.51 0.72 1.0 Cl:2/2 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
Sevadicin 3 0.64 0.63 0.81 0.0 Cl:0/2 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
Cyclochlorotine B 4 0.64 0.51 0.74 0.67 Cl:1/2 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
apicidin 5 0.6 0.46 0.85 0.0 Cl:0/2 MIBiG Source CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O view apicidin O NH O N O NH O N O NH O H
phomopsin A 6 0.59 0.48 0.66 0.67 Cl:1/2 MIBiG Source C=C(C)[C@@H]1NC(=O)[C@@H](NC)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@](C)(CC)[C@@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O view phomopsin A NH O NH OH Cl OH O O N O NH O NH O HO O OH NH O
Xenortide B 7 0.57 0.51 0.76 0.0 Cl:0/2 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
brevianamide F 8 0.57 0.52 0.75 0.0 Cl:0/2 MIBiG Source O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 view brevianamide F O NH NH O N H
Cyclotine 9 0.57 0.51 0.75 0.0 Cl:0/2 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
Xenortide D 10 0.56 0.5 0.75 0.0 Cl:0/2 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
Chondramid A 11 0.56 0.54 0.72 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
streptide 12 0.56 0.55 0.7 0.0 Cl:0/2 MIBiG Source CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1Cc2c[nH]c3c(cccc23)[C@H](CCCN)[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N1)C(C)C)C(=O)O view streptide S NH O NH O NH2 NH O NH H2N NH O H2N O NH O NH O OH O NH O NH O OH
Ambactin 13 0.55 0.48 0.74 0.0 Cl:0/2 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
tryprostatin B 14 0.55 0.48 0.74 0.0 Cl:0/2 MIBiG Source CC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O view tryprostatin B NH NH O N O H
teleocidin B 15 0.55 0.49 0.73 0.0 Cl:0/2 MIBiG Source C=C[C@@]1(C)CC[C@](C)(C(C)C)c2cc3c4c(c[nH]c4c21)C[C@@H](CO)NC(=O)[C@H](C(C)C)N3C view teleocidin B NH OH NH O N
terezine D 16 0.55 0.52 0.71 0.0 Cl:0/2 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 B 17 0.54 0.5 0.71 0.0 Cl:0/2 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
pacidamycin D 18 0.54 0.65 0.59 0.0 Cl:0/2 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
cahuitamycin C 19 0.53 0.47 0.71 0.0 Cl:0/2 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
Xenotetrapeptide 20 0.53 0.46 0.71 0.0 Cl:0/2 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
cahuitamycin A 21 0.53 0.48 0.7 0.0 Cl:0/2 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
Xenocyloin C 22 0.53 0.5 0.69 0.0 Cl:0/2 MIBiG Source CC(=O)O[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(C)C view Xenocyloin C O O NH O
ustiloxin B 23 0.53 0.53 0.66 0.0 Cl:0/2 MIBiG Source CC[C@@]1(C)Oc2cc(c([S@](=O)C[C@@H](O)C[C@H](N)C(=O)O)cc2O)[C@@H](O)[C@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(=O)O view ustiloxin B O S O OH NH2 O OH OH OH NH O NH O NH O NH O HO
pacidamycin 4 24 0.53 0.59 0.61 0.0 Cl:0/2 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
syringolin A 25 0.52 0.47 0.68 0.0 Cl:0/2 MIBiG Source CC(C)C1/C=C\C(=O)NCC/C=C\C(NC(=O)C(NC(=O)NC(C(=O)O)C(C)C)C(C)C)C(=O)N1 view syringolin A O NH NH O NH O NH O OH O NH
Lyngbyatoxin 26 0.52 0.48 0.67 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
pacidamycin 1 27 0.52 0.6 0.59 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](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 28 0.52 0.59 0.59 0.0 Cl:0/2 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
methylpendolmycin 29 0.51 0.46 0.68 0.0 Cl:0/2 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
Arylomycin 30 0.51 0.47 0.67 0.0 Cl:0/2 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
Microsclerodermin M 31 0.51 0.47 0.67 0.0 Cl:0/2 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
phomopsin B 32 0.51 0.49 0.66 0.0 Cl:0/2 MIBiG Source C=C(C)[C@@H]1NC(=O)[C@@H](NC)[C@@H](O)c2ccc(O)c(c2)O[C@](C)(CC)[C@@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O view phomopsin B NH O NH OH OH O O N O NH O NH O HO O OH NH O
Xenocyloin B 33 0.51 0.5 0.65 0.0 Cl:0/2 MIBiG Source CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin B O OH NH
Xenocyloin D 34 0.51 0.51 0.63 0.0 Cl:0/2 MIBiG Source CCC(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)OC(C)=O view Xenocyloin D O NH O O
Xenocyloin A 35 0.5 0.49 0.63 0.0 Cl:0/2 MIBiG Source CC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin A O OH NH
pacidamycin 5 36 0.5 0.5 0.62 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
chaetoglobosins 37 0.5 0.53 0.6 0.0 Cl:0/2 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 7 38 0.49 0.5 0.61 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](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 0.49 0.5 0.6 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
pacidamycin 3 40 0.49 0.5 0.6 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](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
mureidomycin B 41 0.48 0.47 0.61 0.0 Cl:0/2 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
Myxoprincomide-c506 42 0.48 0.49 0.59 0.0 Cl:0/2 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
andrimid 43 0.46 0.46 0.58 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
13-desoxypaxilline 44 0.46 0.47 0.57 0.0 Cl:0/2 MIBiG Source CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O view 13-desoxypaxilline HO O NH O H H H
paspaline 45 0.46 0.47 0.56 0.0 Cl:0/2 MIBiG Source CC(C)(O)[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1 view paspaline HO NH O H H H
paxilline 46 0.45 0.46 0.56 0.0 Cl:0/2 MIBiG Source CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O view paxilline HO O HO NH O H H
paspaline B 47 0.45 0.47 0.55 0.0 Cl:0/2 MIBiG Source CC(C)(O)[C@@H]1CC[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1 view paspaline B HO O NH O H H H
nodularin 48 0.45 0.47 0.55 0.0 Cl:0/2 MIBiG Source C/C=C1/C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C view nodularin O NH O OH O NH N NH2 H2N O NH O O NH O HO O N
terpendole E 49 0.45 0.47 0.55 0.0 Cl:0/2 MIBiG Source CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1 view terpendole E HO OH NH O H H H

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