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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 0.56 0.28 0.65 1.0 Non detected. MIBiG Source C=C(CC(=O)O)C(=O)O view itaconic acid
2-amino-4-methoxy-trans-3-butenoic acid 1 0.54 0.25 0.65 1.0 Non detected. MIBiG Source CO/C=C/[C@H](N)C(=O)O view 2-amino-4-methoxy-trans-3-butenoic acid
thiolactomycin 2 0.52 0.26 0.59 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O view thiolactomycin
methylenomycin 3 0.51 0.24 0.59 1.0 Non detected. MIBiG Source C=C1C(=O)C2(C)OC2(C)C1C(=O)O view methylenomycin
depudecin 4 0.5 0.22 0.58 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 5 0.5 0.22 0.58 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 6 0.49 0.21 0.58 1.0 Non detected. MIBiG Source C=C(C)C1CCC2=CCCC(C)C2(C)C1 view (+)-eremophilene
sodorifen 7 0.49 0.19 0.58 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
cetoniacytone A 8 0.49 0.19 0.58 1.0 Non detected. MIBiG Source CC(=O)NC1=CC(=O)[C@]2(CO)O[C@@H]2[C@H]1O view cetoniacytone A
Fosfomycin 9 0.49 0.3 0.51 1.0 Non detected. MIBiG Source C[C@@H]1O[C@@H]1P(=O)([O-])[O-].[Na+].[Na+] view Fosfomycin
thiolutin 10 0.48 0.15 0.59 1.0 Non detected. MIBiG Source CC(=O)Nc1c2sscc-2n(C)c1=O view thiolutin
1-heptadecene 11 0.48 0.18 0.58 1.0 Non detected. MIBiG Source C=CCCCCCCCCCCCCCCC view 1-heptadecene
Tu 3010 12 0.48 0.2 0.57 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(CC(N)=O)SC(=O)C(CC)=C1O view Tu 3010
U-68204 13 0.48 0.2 0.57 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(CC)SC(=O)C(CC(N)=O)=C1O view U-68204
d-cycloserine 14 0.48 0.23 0.54 1.0 Non detected. MIBiG Source N[C@@H]1CONC1=O view d-cycloserine
1-nonadecene 15 0.47 0.16 0.57 1.0 Non detected. MIBiG Source C=CCCCCCCCCCCCCCCCCC view 1-nonadecene
ent-pimara-8(14),15-diene 16 0.46 0.16 0.56 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
haliamide 17 0.46 0.16 0.56 1.0 Non detected. MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide
viguiepinol 18 0.46 0.16 0.56 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
phytocassane 19 0.46 0.15 0.55 1.0 Non detected. MIBiG Source C=CC1=CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)C(=O)[C@@H](O)C[C@]23C)[C@H]1C view phytocassane
Phosphinothricintripeptide 20 0.46 0.22 0.5 1.0 Non detected. MIBiG Source CP(=O)([O-])CCC([NH3+])C(=O)[O-] view Phosphinothricintripeptide
ectoine 21 0.46 0.22 0.5 1.0 Non detected. MIBiG Source CC1=NCC[C@@H](C(=O)O)N1 view ectoine
FR900098 22 0.44 0.2 0.49 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098
2-methylisoborneol 23 0.44 0.21 0.48 1.0 Non detected. MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol
Anatoxin-a 24 0.44 0.2 0.48 1.0 Non detected. MIBiG Source CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Anatoxin-a
desosamine 25 0.44 0.19 0.48 1.0 Non detected. MIBiG Source C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](O)O1 view desosamine
desosamine 26 0.44 0.19 0.48 1.0 Non detected. MIBiG Source CC1CC(N(C)C)C(O)C(O)O1 view desosamine
asperlactone 27 0.44 0.22 0.47 1.0 Non detected. MIBiG Source C[C@@H]1O[C@H]1C1=C[C@H]([C@H](C)O)OC1=O view asperlactone
2-Hydroxymethylclavam 28 0.43 0.15 0.5 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CO)CN12 view 2-Hydroxymethylclavam
2-deoxystreptamine 29 0.43 0.15 0.49 1.0 Non detected. MIBiG Source NC1CC(N)C(O)C(O)C1O view 2-deoxystreptamine
3-methylarginine 30 0.43 0.18 0.48 1.0 Non detected. MIBiG Source CC(CC[NH+]=C(N)N)C([NH3+])C(=O)[O-] view 3-methylarginine
fusaric acid 31 0.43 0.17 0.48 1.0 Non detected. MIBiG Source CCCCc1ccc(C(=O)O)nc1 view fusaric acid
Homoanatoxin-a 32 0.43 0.19 0.47 1.0 Non detected. MIBiG Source CCC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Homoanatoxin-a
2,4-Diacetylphloroglucinol 33 0.42 0.16 0.47 1.0 Non detected. MIBiG Source CC(=O)c1c(O)cc(O)c(C(C)=O)c1O view 2,4-Diacetylphloroglucinol
geosmin 34 0.42 0.16 0.47 1.0 Non detected. MIBiG Source C[C@H]1CCC[C@@]2(C)CCCC[C@]12O view geosmin
clavulanic acid 35 0.42 0.16 0.47 1.0 Non detected. MIBiG Source O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 view clavulanic acid
(-)-Mellein 36 0.42 0.15 0.47 1.0 Non detected. MIBiG Source C[C@@H]1Cc2cccc(O)c2C(=O)O1 view (-)-Mellein
coronafacic acid 37 0.42 0.18 0.46 1.0 Non detected. MIBiG Source CC[C@H]1C=C(C(=O)O)[C@H]2CCC(=O)[C@H]2C1 view coronafacic acid
terrein 38 0.41 0.26 0.37 1.0 Non detected. MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein
terreic acid 39 0.38 0.19 0.37 1.0 Non detected. MIBiG Source CC1=C(O)C(=O)[C@@H]2O[C@@H]2C1=O view terreic acid
Argimycin PIX 40 0.38 0.19 0.36 1.0 Non detected. MIBiG Source C/C=C/C=C/CCC1CCCCN1 view Argimycin PIX
Argimycin PIII 41 0.38 0.19 0.36 1.0 Non detected. MIBiG Source C/C=C/C=C/C=C/C1=NCCCC1 view Argimycin PIII
Argimycin PVI 42 0.37 0.18 0.36 1.0 Non detected. MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCCC[C@H]12 view Argimycin PVI
shanorellin 43 0.37 0.18 0.36 1.0 Non detected. MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin
Argimycin PV 44 0.37 0.18 0.35 1.0 Non detected. MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCCC[C@]12O view Argimycin PV
(-)-delta-cadinene 45 0.37 0.18 0.35 1.0 Non detected. MIBiG Source CC1=C[C@H]2C(=C(C)CC[C@@H]2C(C)C)CC1 view (-)-delta-cadinene
Argimycin PIV 46 0.36 0.17 0.35 1.0 Non detected. MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCC[C@@H](O)[C@]12O view Argimycin PIV
(+)-T-muurolol 47 0.36 0.17 0.35 1.0 Non detected. MIBiG Source CC1=C[C@@H]2[C@@H](C(C)C)CC[C@@](C)(O)[C@@H]2CC1 view (+)-T-muurolol
isotrichotriol 48 0.35 0.15 0.34 1.0 Non detected. MIBiG Source CC1=CC(O)[C@@](C)([C@@]2(C)C[C@@H](O)[C@@H](O)C23CO3)CC1 view isotrichotriol
apotrichodiol 49 0.35 0.15 0.34 1.0 Non detected. MIBiG Source CC1=C[C@@H]2O[C@]3(CO)C[C@H](O)C[C@]3(C)[C@@]2(C)CC1 view apotrichodiol

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