SeMPI 2.0

Cluster scaffolds:

OH OH

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
alternariol 19 0.47 0.35 0.68 0.0 Glyco:0/2 MIBiG Source Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12 view alternariol HO O O OH OH
6-methylsalicyclic acid 0 0.61 0.55 0.81 0.0 Glyco:0/2 MIBiG Source Cc1cccc(O)c1C(=O)O view 6-methylsalicyclic acid OH O OH
1,8-dihydroxynaphthalene 1 0.57 0.45 0.81 0.0 Glyco:0/2 MIBiG Source Oc1cccc2cccc(O)c12 view 1,8-dihydroxynaphthalene OH OH
Orsellinic acid 2 0.57 0.47 0.78 0.0 Glyco:0/2 MIBiG Source Cc1cc(O)cc(O)c1C(=O)O view Orsellinic acid HO OH O OH
(-)-Mellein 3 0.55 0.49 0.74 0.0 Glyco:0/2 MIBiG Source C[C@@H]1Cc2cccc(O)c2C(=O)O1 view (-)-Mellein OH O O
4-hydroxy-3-nitrosobenzamide 4 0.54 0.46 0.73 0.0 Glyco:0/2 MIBiG Source NC(=O)c1ccc(O)c(N=O)c1 view 4-hydroxy-3-nitrosobenzamide H2N O OH N O
dhurrin 5 0.54 0.35 0.65 0.67 Glyco:1/2 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
1,3,6,8-tetrahydroxynaphthalene 6 0.52 0.38 0.76 0.0 Glyco:0/2 MIBiG Source Oc1cc(O)c2c(O)cc(O)cc2c1 view 1,3,6,8-tetrahydroxynaphthalene HO OH OH OH
flaviolin 7 0.52 0.41 0.74 0.0 Glyco:0/2 MIBiG Source O=C1C=C(O)c2c(O)cc(O)cc2C1=O view flaviolin O OH OH OH O
AQ-256 8 0.52 0.45 0.71 0.0 Glyco:0/2 MIBiG Source O=C1c2cccc(O)c2C(=O)c2c(O)cc(O)cc21 view AQ-256 O OH O OH HO
2,4-Diacetylphloroglucinol 9 0.51 0.42 0.71 0.0 Glyco:0/2 MIBiG Source CC(=O)c1c(O)cc(O)c(C(C)=O)c1O view 2,4-Diacetylphloroglucinol O HO OH O OH
monodictyphenone 17 0.48 0.4 0.66 0.0 Glyco:0/2 MIBiG Source Cc1cc(O)c(C(=O)c2c(O)cccc2O)c(C(=O)O)c1 view monodictyphenone OH O OH OH O OH
1,6-dihydro-8-propylanthraquinone 18 0.48 0.42 0.65 0.0 Glyco:0/2 MIBiG Source CCCc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view 1,6-dihydro-8-propylanthraquinone HO O OH O
cichorine 10 0.5 0.33 0.76 0.0 Glyco:0/2 MIBiG Source COc1c(C)c(O)cc2c1CNC2=O view cichorine O OH NH O
isopropylstilbene 11 0.5 0.44 0.68 0.0 Glyco:0/2 MIBiG Source CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O view isopropylstilbene OH OH
pyoluteorin 12 0.5 0.44 0.67 0.0 Glyco:0/2 MIBiG Source O=C(c1cc(Cl)c(Cl)[nH]1)c1c(O)cccc1O view pyoluteorin O Cl Cl NH OH HO
AQ-270a 13 0.5 0.44 0.66 0.0 Glyco:0/2 MIBiG Source COc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view AQ-270a O HO O OH O
2,5-dialkylresorcinols 14 0.49 0.4 0.68 0.0 Glyco:0/2 MIBiG Source CC(C)CCCc1cc(O)c(C(C)C)c(O)c1 view 2,5-dialkylresorcinols OH OH
Fluostatin G 15 0.48 0.37 0.69 0.0 Glyco:0/2 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
Fluostatin F 16 0.48 0.37 0.69 0.0 Glyco:0/2 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
norlichexanthone 20 0.47 0.35 0.68 0.0 Glyco:0/2 MIBiG Source Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12 view norlichexanthone HO O OH OH O
atromentin 21 0.47 0.36 0.67 0.0 Glyco:0/2 MIBiG Source O=C1C(O)=C(c2ccc(O)cc2)C(=O)C(O)=C1c1ccc(O)cc1 view atromentin O OH HO O OH OH
Obafluorin 22 0.47 0.43 0.62 0.0 Glyco:0/2 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
emodin 23 0.46 0.36 0.66 0.0 Glyco:0/2 MIBiG Source Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O view emodin OH O OH OH O
AQ-284a 24 0.46 0.37 0.65 0.0 Glyco:0/2 MIBiG Source COc1cc(OC)c2c(c1)C(=O)c1cccc(O)c1C2=O view AQ-284a O O O OH O
thalnumycin B 25 0.46 0.36 0.65 0.0 Glyco:0/2 MIBiG Source CCC1C(=O)c2c(cc3c(O)ccc(O)c3c2O)CC1(C)O view thalnumycin B O OH OH OH HO
Griseoxanthone B 26 0.46 0.35 0.65 0.0 Glyco:0/2 MIBiG Source COc1cc(O)c2c(=O)c3c(C)cc(O)cc3oc2c1C view Griseoxanthone B O OH O OH O
gaudimycin C 41 0.43 0.33 0.61 0.0 Glyco:0/2 MIBiG Source CC1=CC(=O)[C@]2(O)C3=C(C(=O)c4c(O)cccc4C3=O)[C@@H](O)C[C@]2(O)C1 view gaudimycin C O OH O OH O OH OH
nogalonic acid methyl ester 42 0.43 0.34 0.6 0.0 Glyco:0/2 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
nogalaviketone 43 0.43 0.34 0.6 0.0 Glyco:0/2 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 44 0.43 0.34 0.6 0.0 Glyco:0/2 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
3-(Z-2´-isocyanoethenyl)-indole 27 0.46 0.35 0.65 0.0 Glyco:0/2 MIBiG Source [C-]#[N+]/C=C\c1c[nH]c2ccccc12 view 3-(Z-2´-isocyanoethenyl)-indole C- N+ NH
K1115A 28 0.46 0.39 0.63 0.0 Glyco:0/2 MIBiG Source CCCc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cccc1C2=O view K1115A O HO HO O OH O
naringenin 29 0.46 0.39 0.63 0.0 Glyco:0/2 MIBiG Source O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 view naringenin O HO O OH OH
Dehydrorabelomycin 30 0.46 0.38 0.63 0.0 Glyco:0/2 MIBiG Source Cc1cc(O)c2c3c(c(O)cc2c1)C(=O)c1c(O)cccc1C3=O view Dehydrorabelomycin OH OH O OH O
thalnumycin A 31 0.46 0.39 0.62 0.0 Glyco:0/2 MIBiG Source CCC1C(=O)c2c(cc3cccc(O)c3c2O)CC1(C)O view thalnumycin A O OH OH HO
vanchrobactin 32 0.46 0.42 0.61 0.0 Glyco:0/2 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
frenolicin 33 0.45 0.32 0.66 0.0 Glyco:0/2 MIBiG Source CCC[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O view frenolicin O O O O OH O H H
Legioliulin 34 0.45 0.33 0.65 0.0 Glyco:0/2 MIBiG Source O=c1oc(/C=C/C=C/c2ccccc2)cc2cccc(O)c12 view Legioliulin O O OH
endocrocin 35 0.45 0.34 0.64 0.0 Glyco:0/2 MIBiG Source Cc1cc2c(c(O)c1C(=O)O)C(=O)c1c(O)cc(O)cc1C2=O view endocrocin OH O OH O OH OH O
rabelomycin 36 0.45 0.37 0.62 0.0 Glyco:0/2 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
myxochelin A 37 0.45 0.39 0.6 0.0 Glyco:0/2 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
myxochelin B 38 0.45 0.39 0.6 0.0 Glyco:0/2 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
gaudimycin A 39 0.44 0.34 0.62 0.0 Glyco:0/2 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
nogalonic acid 40 0.44 0.35 0.61 0.0 Glyco:0/2 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
UWM6 45 0.42 0.34 0.59 0.0 Glyco:0/2 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
benzoxazinone DIMBOA 46 0.42 0.36 0.58 0.0 Glyco:0/2 MIBiG Source COc1ccc2c(c1)OC(O)C(=O)N2O view benzoxazinone DIMBOA O O OH O N OH
lomofungin 47 0.42 0.36 0.57 0.0 Glyco:0/2 MIBiG Source COC(=O)c1ccc(O)c2[nH]c3c(C=O)c(O)cc(=O)c-3nc12 view lomofungin O O OH NH O OH O N
prejadomycin 48 0.41 0.34 0.56 0.0 Glyco:0/2 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
aspyridone A 49 0.41 0.34 0.56 0.0 Glyco:0/2 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

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