SeMPI 2.0

Cluster scaffolds:

NH2

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
d-cycloserine 0 0.58 0.31 0.68 1.0 Non detected. MIBiG Source N[C@@H]1CONC1=O view d-cycloserine H2N O NH O
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 O NH2 O OH
Phosphinothricintripeptide 2 0.5 0.17 0.62 1.0 Non detected. MIBiG Source CP(=O)([O-])CCC([NH3+])C(=O)[O-] view Phosphinothricintripeptide P O O- NH3+ O O-
2-deoxystreptamine 3 0.5 0.2 0.61 1.0 Non detected. MIBiG Source NC1CC(N)C(O)C(O)C1O view 2-deoxystreptamine NH2 H2N HO OH OH
Homoanatoxin-a 14 0.48 0.15 0.59 1.0 Non detected. MIBiG Source CCC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Homoanatoxin-a O NH H H
citrulline 4 0.5 0.19 0.61 1.0 Non detected. MIBiG Source NC(=O)NCCC[C@H](N)C(=O)O view citrulline H2N O NH NH2 O OH
Argimycin PIX 5 0.5 0.19 0.6 1.0 Non detected. MIBiG Source C/C=C/C=C/CCC1CCCCN1 view Argimycin PIX NH
Anatoxin-a 9 0.48 0.16 0.6 1.0 Non detected. MIBiG Source CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Anatoxin-a O NH H H
FR900098 6 0.49 0.15 0.61 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH
Argimycin PVI 7 0.49 0.18 0.59 1.0 Non detected. MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCCC[C@H]12 view Argimycin PVI NH H H
Argimycin PIV 15 0.48 0.17 0.58 1.0 Non detected. MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCC[C@@H](O)[C@]12O view Argimycin PIV NH OH HO H
thienamycin 16 0.48 0.19 0.57 1.0 Non detected. MIBiG Source C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCN)C[C@H]12 view thienamycin OH O N O HO S NH2 H
Argimycin PV 8 0.49 0.18 0.59 1.0 Non detected. MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCCC[C@]12O view Argimycin PV NH HO H
desosamine 10 0.48 0.14 0.6 1.0 Non detected. MIBiG Source C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](O)O1 view desosamine N OH OH O
desosamine 11 0.48 0.14 0.6 1.0 Non detected. MIBiG Source CC1CC(N(C)C)C(O)C(O)O1 view desosamine N OH OH O
3-methylarginine 12 0.48 0.14 0.6 1.0 Non detected. MIBiG Source CC(CC[NH+]=C(N)N)C([NH3+])C(=O)[O-] view 3-methylarginine NH+ H2N NH2 NH3+ O O-
Alanylclavam 13 0.48 0.16 0.59 1.0 Non detected. MIBiG Source N[C@@H](C[C@H]1CN2C(=O)C[C@@H]2O1)C(=O)O view Alanylclavam NH2 N O O O HO H
fusaric acid 17 0.47 0.12 0.6 1.0 Non detected. MIBiG Source CCCCc1ccc(C(=O)O)nc1 view fusaric acid O OH N
holomycin 18 0.46 0.12 0.59 1.0 Non detected. MIBiG Source CC(=O)Nc1c2sscc-2[nH]c1=O view holomycin O NH S S NH O
thiolutin 19 0.46 0.11 0.59 1.0 Non detected. MIBiG Source CC(=O)Nc1c2sscc-2n(C)c1=O view thiolutin O NH S S N O
cetoniacytone A 20 0.46 0.11 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 O NH O OH O OH H
huperzine A 21 0.46 0.14 0.57 1.0 Non detected. MIBiG Source C/C=C1\C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2 view huperzine A NH2 O NH
tabtoxin 22 0.46 0.15 0.56 1.0 Non detected. MIBiG Source C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC[C@]1(O)CNC1=O)C(=O)O view tabtoxin OH NH O NH2 OH NH O O OH
bacilysin 23 0.46 0.14 0.56 1.0 Non detected. MIBiG Source C[C@H](N)C(=O)OC(=O)[C@@H](N)CC1CCC(=O)[C@@H]2O[C@H]12 view bacilysin NH2 O O O NH2 O O H H
istamycin 24 0.45 0.13 0.56 1.0 Non detected. MIBiG Source CNC1C(OC)CC(N)C(OC2OC(CN)CCC2N)C1O view istamycin NH O NH2 O O NH2 NH2 OH
valclavam 25 0.45 0.13 0.55 1.0 Non detected. MIBiG Source CC(C)C(N)C(=O)NC(C(=O)O)C(O)CC1CN2C(=O)CC2O1 view valclavam NH2 O NH O OH OH N O O
bactobolin 26 0.44 0.12 0.55 1.0 Non detected. MIBiG Source C[C@H](N)C(=O)N[C@@H]1[C@H]2C(=C(O)C[C@@H](O)[C@@H]2O)C(=O)O[C@]1(C)C(Cl)Cl view bactobolin NH2 O NH HO OH OH O O Cl Cl H
isopenicillin N 27 0.44 0.12 0.55 1.0 Non detected. MIBiG Source CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O)N2[C@H]1C(=O)O view isopenicillin N S NH O NH2 O OH O N O OH H
belactosin C 28 0.44 0.12 0.55 1.0 Non detected. MIBiG Source CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@H](C)N)C(=O)O view belactosin C O O O NH NH O H2N O OH
belactosin A 29 0.44 0.11 0.55 1.0 Non detected. MIBiG Source CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@H](NC(=O)[C@H](C)N)C(=O)O view belactosin A O O O NH NH O NH2 O OH
kasugamycin 30 0.44 0.11 0.55 1.0 Non detected. MIBiG Source CC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(N)CC1N=C(N)C(=O)O view kasugamycin O O OH HO HO OH OH NH2 N H2N O OH
ectoine 31 0.44 0.16 0.5 1.0 Non detected. MIBiG Source CC1=NCC[C@@H](C(=O)O)N1 view ectoine N O OH NH
Argimycin PIII 32 0.41 0.11 0.48 1.0 Non detected. MIBiG Source C/C=C/C=C/C=C/C1=NCCCC1 view Argimycin PIII N
indigoidine 33 0.4 0.12 0.45 1.0 Non detected. MIBiG Source NC1=C/C(=C2/C=C(N)C(=O)NC2=O)C(=O)NC1=O view indigoidine NH2 NH2 O NH O O NH O
Fosfomycin 34 0.4 0.22 0.38 1.0 Non detected. MIBiG Source C[C@@H]1O[C@@H]1P(=O)([O-])[O-].[Na+].[Na+] view Fosfomycin O P O O- O- Na+ Na+
mitomycin 35 0.39 0.12 0.44 1.0 Non detected. MIBiG Source CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 view mitomycin O O H2N O O NH2 O N NH H H
coelimycin P1 36 0.39 0.11 0.44 1.0 Non detected. MIBiG Source C/C=C/C(=O)/C1=C/C(=C2/C=CCCN2)SCC(NC(C)=O)C(=O)O1 view coelimycin P1 O NH S NH O O O
terrein 37 0.37 0.15 0.37 1.0 Non detected. MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein O OH OH
terreic acid 38 0.36 0.14 0.37 1.0 Non detected. MIBiG Source CC1=C(O)C(=O)[C@@H]2O[C@@H]2C1=O view terreic acid OH O O O H H
2-methylisoborneol 39 0.36 0.15 0.36 1.0 Non detected. MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol OH
asperlactone 40 0.35 0.13 0.36 1.0 Non detected. MIBiG Source C[C@@H]1O[C@H]1C1=C[C@H]([C@H](C)O)OC1=O view asperlactone O OH O O
shanorellin 41 0.35 0.13 0.36 1.0 Non detected. MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin HO OH O O
geosmin 42 0.35 0.12 0.36 1.0 Non detected. MIBiG Source C[C@H]1CCC[C@@]2(C)CCCC[C@]12O view geosmin OH
(-)-Mellein 43 0.35 0.12 0.36 1.0 Non detected. MIBiG Source C[C@@H]1Cc2cccc(O)c2C(=O)O1 view (-)-Mellein OH O O
2,4-Diacetylphloroglucinol 44 0.34 0.12 0.35 1.0 Non detected. MIBiG Source CC(=O)c1c(O)cc(O)c(C(C)=O)c1O view 2,4-Diacetylphloroglucinol O HO OH O OH
itaconic acid 45 0.31 0.14 0.26 1.0 Non detected. MIBiG Source C=C(CC(=O)O)C(=O)O view itaconic acid O HO O HO
methylenomycin 46 0.3 0.14 0.24 1.0 Non detected. MIBiG Source C=C1C(=O)C2(C)OC2(C)C1C(=O)O view methylenomycin O O O OH
thiolactomycin 47 0.29 0.13 0.24 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O view thiolactomycin S O OH
sodorifen 48 0.28 0.11 0.23 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
beta-trans-bergamotene 49 0.28 0.11 0.23 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 H H

© 2018 Pharmaceutical Bioinformatics