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Cluster scaffolds:

1

Putative metabolites:

Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure

itaconic acid 0 0.51 0.23 0.59 1.0 Non detected. MIBiG Source C=C(CC(=O)O)C(=O)O view itaconic acid
2-deoxystreptamine 25 0.36 0.11 0.38 1.0 Non detected. MIBiG Source NC1CC(N)C(O)C(O)C1O view 2-deoxystreptamine
2-amino-4-methoxy-trans-3-butenoic acid 1 0.47 0.14 0.59 1.0 Non detected. MIBiG Source CO/C=C/[C@H](N)C(=O)O view 2-amino-4-methoxy-trans-3-butenoic acid
methylenomycin 2 0.46 0.15 0.56 1.0 Non detected. MIBiG Source C=C1C(=O)C2(C)OC2(C)C1C(=O)O view methylenomycin
thiolactomycin 3 0.45 0.14 0.55 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O view thiolactomycin
4-deoxygadusol 4 0.44 0.1 0.56 1.0 Non detected. MIBiG Source COC1=C(O)C[C@@](O)(CO)CC1=O view 4-deoxygadusol
sodorifen 5 0.44 0.12 0.55 1.0 Non detected. MIBiG Source C=C1[C@H](C)[C@@]2(C)C(C)=C(C)[C@](C)(C2C)[C@@H]1C view sodorifen
depudecin 6 0.44 0.12 0.55 1.0 Non detected. MIBiG Source C=C[C@@H](O)[C@@H]1O[C@H]1/C=C/C1O[C@H]1[C@@H](C)O view depudecin
beta-trans-bergamotene 7 0.44 0.12 0.55 1.0 Non detected. MIBiG Source C=C1CC[C@H]2C[C@@H]1[C@]2(C)CCC=C(C)C view beta-trans-bergamotene
(+)-eremophilene 8 0.44 0.11 0.55 1.0 Non detected. MIBiG Source C=C(C)C1CCC2=CCCC(C)C2(C)C1 view (+)-eremophilene
Tu 3010 9 0.44 0.11 0.54 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(CC(N)=O)SC(=O)C(CC)=C1O view Tu 3010
1-heptadecene 10 0.43 0.09 0.55 1.0 Non detected. MIBiG Source C=CCCCCCCCCCCCCCCC view 1-heptadecene
cichorine 11 0.43 0.08 0.55 1.0 Non detected. MIBiG Source COc1c(C)c(O)cc2c1CNC2=O view cichorine
toxoflavin 12 0.43 0.08 0.55 1.0 Non detected. MIBiG Source Cn1ncnc2c(=O)n(C)c(=O)nc1-2 view toxoflavin
U-68204 13 0.43 0.1 0.54 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(CC)SC(=O)C(CC(N)=O)=C1O view U-68204
ent-pimara-8(14),15-diene 14 0.43 0.08 0.54 1.0 Non detected. MIBiG Source C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2CC1 view ent-pimara-8(14),15-diene
1-nonadecene 15 0.43 0.08 0.54 1.0 Non detected. MIBiG Source C=CCCCCCCCCCCCCCCCCC view 1-nonadecene
haliamide 16 0.43 0.08 0.54 1.0 Non detected. MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide
Bicyclomycin 17 0.42 0.09 0.53 1.0 Non detected. MIBiG Source C=C1CCO[C@@]2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@]1(O)NC2=O view Bicyclomycin
viguiepinol 18 0.42 0.08 0.53 1.0 Non detected. MIBiG Source C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]23C)C1 view viguiepinol
d-cycloserine 19 0.39 0.17 0.4 1.0 Non detected. MIBiG Source N[C@@H]1CONC1=O view d-cycloserine
Fosfomycin 20 0.38 0.17 0.39 1.0 Non detected. MIBiG Source C[C@@H]1O[C@@H]1P(=O)([O-])[O-].[Na+].[Na+] view Fosfomycin
Phosphinothricintripeptide 21 0.36 0.12 0.38 1.0 Non detected. MIBiG Source CP(=O)([O-])CCC([NH3+])C(=O)[O-] view Phosphinothricintripeptide
ectoine 22 0.36 0.12 0.38 1.0 Non detected. MIBiG Source CC1=NCC[C@@H](C(=O)O)N1 view ectoine
terrein 23 0.36 0.11 0.38 1.0 Non detected. MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein
2-Hydroxymethylclavam 24 0.36 0.11 0.38 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CO)CN12 view 2-Hydroxymethylclavam
FR900098 26 0.36 0.11 0.38 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098
Clavam-2-carboxylate 27 0.36 0.11 0.38 1.0 Non detected. MIBiG Source O=C(O)[C@H]1CN2C(=O)C[C@@H]2O1 view Clavam-2-carboxylate
terreic acid 28 0.35 0.1 0.38 1.0 Non detected. MIBiG Source CC1=C(O)C(=O)[C@@H]2O[C@@H]2C1=O view terreic acid
citrulline 29 0.35 0.1 0.38 1.0 Non detected. MIBiG Source NC(=O)NCCC[C@H](N)C(=O)O view citrulline
2-hydroxyethylclavam 30 0.35 0.1 0.38 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam
desosamine 31 0.35 0.1 0.38 1.0 Non detected. MIBiG Source CC1CC(N(C)C)C(O)C(O)O1 view desosamine
desosamine 32 0.35 0.1 0.38 1.0 Non detected. MIBiG Source C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](O)O1 view desosamine
2-methylisoborneol 33 0.35 0.11 0.37 1.0 Non detected. MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol
3-methylarginine 34 0.35 0.1 0.37 1.0 Non detected. MIBiG Source CC(CC[NH+]=C(N)N)C([NH3+])C(=O)[O-] view 3-methylarginine
asperlactone 35 0.35 0.1 0.37 1.0 Non detected. MIBiG Source C[C@@H]1O[C@H]1C1=C[C@H]([C@H](C)O)OC1=O view asperlactone
shanorellin 36 0.35 0.1 0.37 1.0 Non detected. MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin
2-Formyloxymethylclavam 37 0.34 0.09 0.37 1.0 Non detected. MIBiG Source O=COC[C@H]1CN2C(=O)C[C@@H]2O1 view 2-Formyloxymethylclavam
fusaric acid 38 0.34 0.09 0.37 1.0 Non detected. MIBiG Source CCCCc1ccc(C(=O)O)nc1 view fusaric acid
Anatoxin-a 39 0.34 0.09 0.37 1.0 Non detected. MIBiG Source CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Anatoxin-a
2,4-Diacetylphloroglucinol 40 0.34 0.09 0.37 1.0 Non detected. MIBiG Source CC(=O)c1c(O)cc(O)c(C(C)=O)c1O view 2,4-Diacetylphloroglucinol
clavulanic acid 41 0.34 0.08 0.37 1.0 Non detected. MIBiG Source O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 view clavulanic acid
Alanylclavam 42 0.34 0.08 0.37 1.0 Non detected. MIBiG Source N[C@@H](C[C@H]1CN2C(=O)C[C@@H]2O1)C(=O)O view Alanylclavam
geosmin 43 0.34 0.08 0.37 1.0 Non detected. MIBiG Source C[C@H]1CCC[C@@]2(C)CCCC[C@]12O view geosmin
holomycin 44 0.34 0.08 0.37 1.0 Non detected. MIBiG Source CC(=O)Nc1c2sscc-2[nH]c1=O view holomycin
(-)-Mellein 45 0.34 0.08 0.37 1.0 Non detected. MIBiG Source C[C@@H]1Cc2cccc(O)c2C(=O)O1 view (-)-Mellein
Argimycin PIX 46 0.34 0.08 0.37 1.0 Non detected. MIBiG Source C/C=C/C=C/CCC1CCCCN1 view Argimycin PIX
Homoanatoxin-a 47 0.34 0.08 0.37 1.0 Non detected. MIBiG Source CCC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Homoanatoxin-a
Argimycin PIII 48 0.34 0.08 0.37 1.0 Non detected. MIBiG Source C/C=C/C=C/C=C/C1=NCCCC1 view Argimycin PIII
thiolutin 49 0.34 0.08 0.37 1.0 Non detected. MIBiG Source CC(=O)Nc1c2sscc-2n(C)c1=O view thiolutin

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