SeMPI 2.0

Cluster scaffolds:

HO HO

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
AQ-270a 21 0.57 0.38 0.6 1.0 Non detected. MIBiG Source COc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view AQ-270a O HO O OH O
monodictyphenone 17 0.58 0.41 0.6 1.0 Non detected. MIBiG Source Cc1cc(O)c(C(=O)c2c(O)cccc2O)c(C(=O)O)c1 view monodictyphenone OH O OH OH O OH
1,8-dihydroxynaphthalene 0 0.71 0.59 0.72 1.0 Non detected. MIBiG Source Oc1cccc2cccc(O)c12 view 1,8-dihydroxynaphthalene OH OH
6-methylsalicyclic acid 1 0.68 0.48 0.76 1.0 Non detected. MIBiG Source Cc1cccc(O)c1C(=O)O view 6-methylsalicyclic acid OH O OH
Orsellinic acid 2 0.66 0.46 0.73 1.0 Non detected. MIBiG Source Cc1cc(O)cc(O)c1C(=O)O view Orsellinic acid HO OH O OH
4-hydroxy-3-nitrosobenzamide 3 0.64 0.41 0.73 1.0 Non detected. MIBiG Source NC(=O)c1ccc(O)c(N=O)c1 view 4-hydroxy-3-nitrosobenzamide H2N O OH N O
dhurrin 18 0.57 0.33 0.64 1.0 Non detected. 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 4 0.63 0.44 0.68 1.0 Non detected. MIBiG Source Oc1cc(O)c2c(O)cc(O)cc2c1 view 1,3,6,8-tetrahydroxynaphthalene HO OH OH OH
(-)-Mellein 5 0.62 0.39 0.7 1.0 Non detected. MIBiG Source C[C@@H]1Cc2cccc(O)c2C(=O)O1 view (-)-Mellein OH O O
pyoluteorin 6 0.62 0.48 0.64 1.0 Non detected. MIBiG Source O=C(c1cc(Cl)c(Cl)[nH]1)c1c(O)cccc1O view pyoluteorin O Cl Cl NH OH HO
2,4-Diacetylphloroglucinol 7 0.6 0.38 0.67 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
Fluostatin F 8 0.59 0.32 0.69 1.0 Non detected. 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
Fluostatin G 9 0.59 0.32 0.69 1.0 Non detected. 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
vanchrobactin 19 0.57 0.33 0.64 1.0 Non detected. 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
aspyridone A 20 0.57 0.35 0.62 1.0 Non detected. 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
flaviolin 10 0.59 0.37 0.66 1.0 Non detected. MIBiG Source O=C1C=C(O)c2c(O)cc(O)cc2C1=O view flaviolin O OH OH OH O
Obafluorin 11 0.58 0.35 0.65 1.0 Non detected. 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
myxochelin A 12 0.58 0.37 0.64 1.0 Non detected. 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 13 0.58 0.37 0.64 1.0 Non detected. 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
2,5-dialkylresorcinols 14 0.58 0.36 0.64 1.0 Non detected. MIBiG Source CC(C)CCCc1cc(O)c(C(C)C)c(O)c1 view 2,5-dialkylresorcinols OH OH
isopropylstilbene 15 0.58 0.4 0.62 1.0 Non detected. MIBiG Source CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O view isopropylstilbene OH OH
AQ-256 16 0.58 0.4 0.61 1.0 Non detected. MIBiG Source O=C1c2cccc(O)c2C(=O)c2c(O)cc(O)cc21 view AQ-256 O OH O OH HO
naringenin 22 0.57 0.38 0.6 1.0 Non detected. MIBiG Source O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 view naringenin O HO O OH OH
Xenocyloin A 23 0.56 0.31 0.64 1.0 Non detected. MIBiG Source CC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin A O OH NH
atromentin 24 0.56 0.34 0.62 1.0 Non detected. MIBiG Source O=C1C(O)=C(c2ccc(O)cc2)C(=O)C(O)=C1c1ccc(O)cc1 view atromentin O OH HO O OH OH
alternariol 25 0.56 0.35 0.61 1.0 Non detected. MIBiG Source Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12 view alternariol HO O O OH OH
norlichexanthone 26 0.56 0.35 0.61 1.0 Non detected. MIBiG Source Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12 view norlichexanthone HO O OH OH O
desmethylbassianin 33 0.54 0.3 0.6 1.0 Non detected. 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
1,6-dihydro-8-propylanthraquinone 27 0.56 0.37 0.6 1.0 Non detected. MIBiG Source CCCc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view 1,6-dihydro-8-propylanthraquinone HO O OH O
emodin 28 0.55 0.34 0.6 1.0 Non detected. MIBiG Source Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O view emodin OH O OH OH O
thalnumycin B 29 0.55 0.35 0.59 1.0 Non detected. MIBiG Source CCC1C(=O)c2c(cc3c(O)ccc(O)c3c2O)CC1(C)O view thalnumycin B O OH OH OH HO
3-(Z-2´-isocyanoethenyl)-indole 30 0.54 0.32 0.6 1.0 Non detected. MIBiG Source [C-]#[N+]/C=C\c1c[nH]c2ccccc12 view 3-(Z-2´-isocyanoethenyl)-indole C- N+ NH
Griseoxanthone B 31 0.54 0.31 0.6 1.0 Non detected. MIBiG Source COc1cc(O)c2c(=O)c3c(C)cc(O)cc3oc2c1C view Griseoxanthone B O OH O OH O
AQ-284a 32 0.54 0.31 0.6 1.0 Non detected. MIBiG Source COc1cc(OC)c2c(c1)C(=O)c1cccc(O)c1C2=O view AQ-284a O O O OH O
A33853 34 0.54 0.31 0.59 1.0 Non detected. MIBiG Source O=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1ncccc1O view A33853 O NH HO N O OH O N OH
thalnumycin A 35 0.54 0.38 0.55 1.0 Non detected. MIBiG Source CCC1C(=O)c2c(cc3cccc(O)c3c2O)CC1(C)O view thalnumycin A O OH OH HO
lomofungin 36 0.53 0.31 0.58 1.0 Non detected. 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
endocrocin 37 0.53 0.3 0.58 1.0 Non detected. 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
Dehydrorabelomycin 38 0.53 0.33 0.57 1.0 Non detected. MIBiG Source Cc1cc(O)c2c3c(c(O)cc2c1)C(=O)c1c(O)cccc1C3=O view Dehydrorabelomycin OH OH O OH O
rabelomycin 39 0.53 0.32 0.57 1.0 Non detected. 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
UWM6 40 0.53 0.32 0.57 1.0 Non detected. 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
oviedomycin 41 0.52 0.32 0.56 1.0 Non detected. MIBiG Source Cc1c(O)c2cc(O)c3c(=O)c4c(O)cccc4c(=O)c3c2c(=O)c1=O view oviedomycin OH OH O OH O O O
K1115A 42 0.52 0.34 0.54 1.0 Non detected. MIBiG Source CCCc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cccc1C2=O view K1115A O HO HO O OH O
marinopyrrole A 43 0.52 0.33 0.54 1.0 Non detected. MIBiG Source O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccccc2O)cc(Cl)c1Cl view marinopyrrole A O OH NH Cl Cl N O OH Cl Cl
marinopyrrole B 44 0.52 0.32 0.54 1.0 Non detected. MIBiG Source O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(Cl)c(Cl)c(Br)c1C(=O)c1ccccc1O view marinopyrrole B O OH NH Cl Cl N Cl Cl Br O OH
marynopyrrole C 45 0.51 0.3 0.54 1.0 Non detected. MIBiG Source O=C(c1cc(Cl)ccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccccc2O)cc(Cl)c1Cl view marynopyrrole C O Cl HO NH Cl Cl N O OH Cl Cl
marynopyrrole D 46 0.51 0.3 0.54 1.0 Non detected. MIBiG Source O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2cc(Cl)ccc2O)cc(Cl)c1Cl view marynopyrrole D O OH NH Cl Cl N O Cl OH Cl Cl
marynopyrrole E 47 0.51 0.3 0.54 1.0 Non detected. MIBiG Source O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2cc(Br)ccc2O)cc(Cl)c1Cl view marynopyrrole E O OH NH Cl Cl N O Br OH Cl Cl
prejadomycin 48 0.51 0.33 0.53 1.0 Non detected. 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
nogalonic acid 49 0.5 0.31 0.52 1.0 Non detected. 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

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