SeMPI 2.0

Cluster scaffolds:

HO HO

2

H2N NH

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
naringenin 22 0.47 0.38 0.66 0.0 Glyco:0/1 MIBiG Source O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 view naringenin O HO O OH OH
dhurrin 0 0.62 0.35 0.72 1.0 Glyco:1/1 MIBiG Source N#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 view dhurrin N O O OH OH OH OH HO
pyoluteorin 1 0.55 0.39 0.8 0.0 Glyco:0/1 MIBiG Source O=C(c1cc(Cl)c(Cl)[nH]1)c1c(O)cccc1O view pyoluteorin O Cl Cl NH OH HO
1,6-dihydro-8-propylanthraquinone 23 0.47 0.4 0.64 0.0 Glyco:0/1 MIBiG Source CCCc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view 1,6-dihydro-8-propylanthraquinone HO O OH O
Fluostatin F 24 0.46 0.34 0.67 0.0 Glyco:0/1 MIBiG Source CO[C@@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@@]2(C)O[C@@H]12 view Fluostatin F O OH O OH O O H
1,8-dihydroxynaphthalene 2 0.55 0.44 0.77 0.0 Glyco:0/1 MIBiG Source Oc1cccc2cccc(O)c12 view 1,8-dihydroxynaphthalene OH OH
gaudimycin D 3 0.55 0.36 0.59 1.0 Glyco:1/1 MIBiG Source C[C@H]1O[C@@H](O[C@](C)(CC(=O)O)Cc2ccc3c(c2O)C(=O)c2cccc(O)c2C3=O)CC[C@@H]1N view gaudimycin D O O O OH OH O OH O H2N
Argimycin PIX 4 0.54 0.34 0.83 0.0 Glyco:0/1 MIBiG Source C/C=C/C=C/CCC1CCCCN1 view Argimycin PIX NH
myxochelin B 5 0.53 0.45 0.73 0.0 Glyco:0/1 MIBiG Source NC[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O view myxochelin B H2N NH O OH OH NH O OH OH
myxochelin A 6 0.52 0.41 0.73 0.0 Glyco:0/1 MIBiG Source O=C(NCCCC[C@@H](CO)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O view myxochelin A O NH HO NH O OH HO HO OH
2,5-dialkylresorcinols 7 0.52 0.42 0.72 0.0 Glyco:0/1 MIBiG Source CC(C)CCCc1cc(O)c(C(C)C)c(O)c1 view 2,5-dialkylresorcinols OH OH
Xenocyloin A 8 0.51 0.34 0.77 0.0 Glyco:0/1 MIBiG Source CC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin A O OH NH
Xenocyloin B 9 0.51 0.35 0.75 0.0 Glyco:0/1 MIBiG Source CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin B O OH NH
vanchrobactin 10 0.51 0.38 0.74 0.0 Glyco:0/1 MIBiG Source NC(N)=NCCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CO)C(=O)O view vanchrobactin H2N NH2 N NH O OH OH O NH OH O OH
dihydroxy tilivalline 11 0.5 0.36 0.72 0.0 Glyco:0/1 MIBiG Source O=C1c2cc(O)cc(O)c2N[C@@H](c2c[nH]c3ccccc23)[C@@H]2CCCN12 view dihydroxy tilivalline O HO OH NH NH N H
aspyridone A 12 0.5 0.4 0.7 0.0 Glyco:0/1 MIBiG Source CC[C@H](C)C[C@H](C)C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O view aspyridone A O OH HO NH O
tilivalline 13 0.49 0.34 0.73 0.0 Glyco:0/1 MIBiG Source O=C1c2cccc(O)c2N[C@@H](c2c[nH]c3ccccc23)[C@@H]2CCCN12 view tilivalline O OH NH NH N H
Obafluorin 14 0.49 0.37 0.7 0.0 Glyco:0/1 MIBiG Source O=C(N[C@@H]1C(=O)O[C@@H]1Cc1ccc([N+](=O)[O-])cc1)c1cccc(O)c1O view Obafluorin O NH O O N+ O O- HO HO
1,3,6,8-tetrahydroxynaphthalene 15 0.48 0.34 0.71 0.0 Glyco:0/1 MIBiG Source Oc1cc(O)c2c(O)cc(O)cc2c1 view 1,3,6,8-tetrahydroxynaphthalene HO OH OH OH
flaviolin 16 0.48 0.37 0.69 0.0 Glyco:0/1 MIBiG Source O=C1C=C(O)c2c(O)cc(O)cc2C1=O view flaviolin O OH OH OH O
(-)-Mellein 17 0.48 0.39 0.67 0.0 Glyco:0/1 MIBiG Source C[C@@H]1Cc2cccc(O)c2C(=O)O1 view (-)-Mellein OH O O
Xenocoumacin II 18 0.48 0.42 0.65 0.0 Glyco:0/1 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
nogalonic acid methyl ester 43 0.42 0.34 0.58 0.0 Glyco:0/1 MIBiG Source COC(=O)Cc1cc2c(c(O)c1C(=O)CC(C)=O)C(=O)c1c(O)cccc1C2=O view nogalonic acid methyl ester O O OH O O O OH O
isopropylstilbene 19 0.48 0.41 0.65 0.0 Glyco:0/1 MIBiG Source CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O view isopropylstilbene OH OH
dihydroxy-dehydro tilivallin 20 0.47 0.34 0.69 0.0 Glyco:0/1 MIBiG Source O=C1c2cc(O)cc(O)c2N[C@@H](c2c[nH]c3ccccc23)[C@@H]2CC=CN12 view dihydroxy-dehydro tilivallin O HO OH NH NH N H
AQ-256 21 0.47 0.35 0.67 0.0 Glyco:0/1 MIBiG Source O=C1c2cccc(O)c2C(=O)c2c(O)cc(O)cc21 view AQ-256 O OH O OH HO
Fluostatin G 25 0.46 0.34 0.67 0.0 Glyco:0/1 MIBiG Source CO[C@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@]2(C)O[C@H]12 view Fluostatin G O OH O OH O O H
AQ-270a 26 0.46 0.36 0.66 0.0 Glyco:0/1 MIBiG Source COc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view AQ-270a O HO O OH O
monodictyphenone 27 0.46 0.37 0.65 0.0 Glyco:0/1 MIBiG Source Cc1cc(O)c(C(=O)c2c(O)cccc2O)c(C(=O)O)c1 view monodictyphenone OH O OH OH O OH
dehydrocurvularin 28 0.46 0.35 0.65 0.0 Glyco:0/1 MIBiG Source C[C@H]1CCC/C=C\C(=O)c2c(O)cc(O)cc2CC(=O)O1 view dehydrocurvularin O OH OH O O
atromentin 29 0.46 0.36 0.64 0.0 Glyco:0/1 MIBiG Source O=C1C(O)=C(c2ccc(O)cc2)C(=O)C(O)=C1c1ccc(O)cc1 view atromentin O OH HO O OH OH
thalnumycin B 30 0.46 0.38 0.63 0.0 Glyco:0/1 MIBiG Source CCC1C(=O)c2c(cc3c(O)ccc(O)c3c2O)CC1(C)O view thalnumycin B O OH OH OH HO
thalnumycin A 31 0.46 0.41 0.62 0.0 Glyco:0/1 MIBiG Source CCC1C(=O)c2c(cc3cccc(O)c3c2O)CC1(C)O view thalnumycin A O OH OH HO
2,4-Diacetylphloroglucinol 44 0.42 0.37 0.57 0.0 Glyco:0/1 MIBiG Source CC(=O)c1c(O)cc(O)c(C(C)=O)c1O view 2,4-Diacetylphloroglucinol O HO OH O OH
emodin 32 0.45 0.33 0.66 0.0 Glyco:0/1 MIBiG Source Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O view emodin OH O OH OH O
tambromycin 33 0.45 0.33 0.65 0.0 Glyco:0/1 MIBiG Source Cn1cc(C2=N[C@](C)(C(=O)N[C@H](C(=O)N[C@@](C)(CO)C(=O)O)[C@H]3CCCN3)CO2)c2c(O)cc(Cl)cc21 view tambromycin N N O NH O NH OH O OH NH O HO Cl
Rishirilide B 34 0.45 0.34 0.64 0.0 Glyco:0/1 MIBiG Source CC(C)CCC1(O)c2cc3c(O)cccc3cc2C(=O)C(C)C1(O)C(=O)O view Rishirilide B OH OH O OH O HO
desmethylbassianin 35 0.45 0.34 0.64 0.0 Glyco:0/1 MIBiG Source CC[C@@H](C)/C=C/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O view desmethylbassianin O HO OH N OH O
nogalonic acid 48 0.41 0.35 0.56 0.0 Glyco:0/1 MIBiG Source CC(=O)CC(=O)c1c(CC(=O)O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O view nogalonic acid O O O HO OH O OH O
4-hydroxy-3-nitrosobenzamide 36 0.44 0.33 0.64 0.0 Glyco:0/1 MIBiG Source NC(=O)c1ccc(O)c(N=O)c1 view 4-hydroxy-3-nitrosobenzamide H2N O OH N O
Xenocoumacin 1 37 0.44 0.33 0.63 0.0 Glyco:0/1 MIBiG Source CC(C)CC(NC(=O)C(O)C(O)C(N)CCCN=C(N)N)C1Cc2cccc(O)c2C(=O)O1 view Xenocoumacin 1 NH O OH OH NH2 N NH2 NH2 HO O O
UWM6 38 0.44 0.38 0.6 0.0 Glyco:0/1 MIBiG Source C[C@]1(O)CC(=O)[C@@H]2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1 view UWM6 HO O OH OH O OH H
rabelomycin 39 0.44 0.36 0.6 0.0 Glyco:0/1 MIBiG Source C[C@]1(O)CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3=O)C1 view rabelomycin HO O OH O OH O
K1115A 40 0.44 0.38 0.59 0.0 Glyco:0/1 MIBiG Source CCCc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cccc1C2=O view K1115A O HO HO O OH O
prejadomycin 41 0.43 0.38 0.58 0.0 Glyco:0/1 MIBiG Source CC1=CC(=O)[C@@H]2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1 view prejadomycin O OH OH O OH H
gaudimycin A 42 0.42 0.33 0.6 0.0 Glyco:0/1 MIBiG Source CC1=CC(=O)[C@]2(O)C3=C(CC[C@]2(O)C1)C(=O)c1c(O)cccc1C3=O view gaudimycin A O OH OH O OH O
6-methylsalicyclic acid 45 0.42 0.38 0.55 0.0 Glyco:0/1 MIBiG Source Cc1cccc(O)c1C(=O)O view 6-methylsalicyclic acid OH O OH
nogalaviketone 46 0.41 0.33 0.57 0.0 Glyco:0/1 MIBiG Source COC(=O)[C@@H]1c2cc3c(c(O)c2C(=O)C[C@]1(C)O)C(=O)c1c(O)cccc1C3=O view nogalaviketone O O OH O OH O OH O
nogalavinone 47 0.41 0.33 0.57 0.0 Glyco:0/1 MIBiG Source COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O)C[C@]1(C)O)C(=O)c1c(O)cccc1C3=O view nogalavinone O O OH OH OH O OH O
Orsellinic acid 49 0.4 0.36 0.53 0.0 Glyco:0/1 MIBiG Source Cc1cc(O)cc(O)c1C(=O)O view Orsellinic acid HO OH O OH

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