SeMPI 2.0

Cluster scaffolds:

NH2 NH OH O

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
Anatoxin-a 0 0.77 0.5 0.92 1.0 Non detected. MIBiG Source CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Anatoxin-a O NH H H
Homoanatoxin-a 1 0.72 0.5 0.81 1.0 Non detected. MIBiG Source CCC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Homoanatoxin-a O NH H H
Argimycin PIV 2 0.71 0.47 0.82 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
Argimycin PV 3 0.71 0.52 0.78 1.0 Non detected. MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCCC[C@]12O view Argimycin PV NH HO H
Argimycin PIX 4 0.7 0.56 0.72 1.0 Non detected. MIBiG Source C/C=C/C=C/CCC1CCCCN1 view Argimycin PIX NH
Argimycin PVI 5 0.66 0.49 0.7 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
geosmin 6 0.64 0.36 0.77 1.0 Non detected. MIBiG Source C[C@H]1CCC[C@@]2(C)CCCC[C@]12O view geosmin OH
(+)-T-muurolol 7 0.64 0.35 0.76 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 OH H H
coronafacic acid 8 0.63 0.38 0.72 1.0 Non detected. MIBiG Source CC[C@H]1C=C(C(=O)O)[C@H]2CCC(=O)[C@H]2C1 view coronafacic acid O OH O H H
2-methylisoborneol 9 0.63 0.41 0.7 1.0 Non detected. MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol OH
salinosporamide A 10 0.62 0.39 0.7 1.0 Non detected. MIBiG Source C[C@@]12OC(=O)[C@]1(C(O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl view salinosporamide A O O OH NH O Cl
fumagillol 11 0.61 0.35 0.71 1.0 Non detected. MIBiG Source CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1O)CO2 view fumagillol O O OH O
depudecin 12 0.61 0.37 0.69 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 OH O O HO
rhizocticin 42 0.52 0.38 0.5 1.0 Non detected. MIBiG Source NC(N)=NCCCC(N)C(=O)NC(/C=C/CP(=O)(O)O)C(=O)O view rhizocticin H2N NH2 N NH2 O NH P O OH HO O HO
Argimycin PIII 13 0.61 0.42 0.65 1.0 Non detected. MIBiG Source C/C=C/C=C/C=C/C1=NCCCC1 view Argimycin PIII N
cycloheximide 14 0.59 0.36 0.66 1.0 Non detected. MIBiG Source C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1 view cycloheximide O OH O NH O
9-methylstreptimidone 15 0.59 0.38 0.64 1.0 Non detected. MIBiG Source C/C=C\C(C)=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 view 9-methylstreptimidone O OH O NH O
bacilysin 16 0.59 0.41 0.62 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
Malleilactone 17 0.58 0.36 0.64 1.0 Non detected. MIBiG Source CCCCCCC/C=C(C)/C(O)=C1\C=C(C(=O)CC)OC1=O view Malleilactone OH O O O
SCB2 18 0.58 0.37 0.63 1.0 Non detected. MIBiG Source CCCCCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB2 OH O O HO
apotrichodiol 19 0.57 0.36 0.63 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 O HO HO H
2-deoxystreptamine 20 0.57 0.36 0.63 1.0 Non detected. MIBiG Source NC1CC(N)C(O)C(O)C1O view 2-deoxystreptamine NH2 H2N HO OH OH
brefeldin A 21 0.57 0.38 0.61 1.0 Non detected. MIBiG Source C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C\C(=O)O1 view brefeldin A HO HO O O H H
SCB3 22 0.57 0.37 0.61 1.0 Non detected. MIBiG Source CCC(C)CCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB3 OH O O HO
isotrichotriol 23 0.57 0.37 0.61 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 OH OH OH O
Xenocoumacin II 24 0.57 0.39 0.6 1.0 Non detected. MIBiG Source CC(C)CC(NC(=O)C(O)C(O)C1CCCN1)C1Cc2cccc(O)c2C(=O)O1 view Xenocoumacin II NH O OH OH NH OH O O
A-factor 25 0.57 0.38 0.6 1.0 Non detected. MIBiG Source CC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO view A-factor O O O HO
SCB1 26 0.57 0.38 0.6 1.0 Non detected. MIBiG Source CC(C)CCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB1 OH O O HO
terrein 27 0.57 0.41 0.59 1.0 Non detected. MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein O OH OH
tabtoxin 28 0.57 0.41 0.58 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
Abyssomicin C 29 0.56 0.36 0.61 1.0 Non detected. MIBiG Source C[C@@H]1C/C=C\[C@@H]2[C@@H](O)[C@@H]3OC4=C(C(=O)O[C@]42C[C@H]3C)C(=O)[C@H](C)C1 view Abyssomicin C OH O O O O H H H H
Cinnabaramide 30 0.56 0.35 0.61 1.0 Non detected. MIBiG Source CCCCCC[C@H]1C(=O)N[C@@]2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@@]12C view Cinnabaramide O NH OH O O
phytocassane 31 0.56 0.37 0.6 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 O O OH H H H
asperlactone 32 0.56 0.36 0.6 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
zwittermycin A 33 0.56 0.35 0.6 1.0 Non detected. MIBiG Source NC(=O)NC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)C[C@H](O)[C@H](N)CO)C(N)=O view zwittermycin A NH2 O NH NH O OH OH NH2 OH OH NH2 OH NH2 O
mycosporine glycine 34 0.56 0.35 0.6 1.0 Non detected. MIBiG Source COC1=C(NCC(=O)O)C[C@@](O)(CO)CC1=O view mycosporine glycine O NH O OH OH OH O
2-hydroxyethylclavam 35 0.55 0.37 0.58 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam O O HO N H
cornexistin 36 0.55 0.36 0.58 1.0 Non detected. MIBiG Source C/C=C1/CC2=C(C(=O)OC2=O)[C@@H](CCC)[C@H](O)C(=O)C[C@@H]1O view cornexistin O O O HO O OH
lycosantalonol 37 0.55 0.36 0.58 1.0 Non detected. MIBiG Source CC(C)=CCCC(C)(O)C(=O)CC[C@]1(C)C2CC3C(C2)C31C view lycosantalonol HO O
xenolozoyenone 38 0.55 0.39 0.56 1.0 Non detected. MIBiG Source CCCCCC/C=C/C=C/C=C/C(O)=C1\C(=O)CN(O)C1=O view xenolozoyenone OH O N HO O
valclavam 39 0.54 0.4 0.52 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
thienamycin 40 0.54 0.42 0.51 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
coelimycin P1 41 0.52 0.37 0.51 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
thiolactomycin 43 0.52 0.4 0.48 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O view thiolactomycin S O OH
istamycin 44 0.52 0.43 0.47 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
spectinomycin 45 0.51 0.38 0.49 1.0 Non detected. MIBiG Source CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12 view spectinomycin NH HO NH OH O O O OH O H H H
Tu 3010 46 0.5 0.39 0.46 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(CC(N)=O)SC(=O)C(CC)=C1O view Tu 3010 H2N O S O OH
U-68204 47 0.5 0.38 0.46 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(CC)SC(=O)C(CC(N)=O)=C1O view U-68204 S O NH2 O OH
FR900098 48 0.49 0.41 0.42 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH
gentamicin 49 0.47 0.35 0.42 1.0 Non detected. MIBiG Source CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O view gentamicin NH OH O OH O O NH2 NH2 H2N NH2 O OH

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