SeMPI 2.0

Cluster scaffolds:

NH2 O OH

2

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
haliamide 21 0.62 0.37 0.71 1.0 Non detected. MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide NH O
Xenocoumacin II 19 0.62 0.36 0.72 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
naringenin 20 0.62 0.37 0.71 1.0 Non detected. MIBiG Source O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 view naringenin O HO O OH OH
monodictyphenone 0 0.7 0.42 0.83 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
K1115A 1 0.68 0.43 0.78 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
Obafluorin 2 0.67 0.38 0.8 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
endocrocin 3 0.65 0.35 0.79 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
mycophenolic acid 4 0.65 0.4 0.75 1.0 Non detected. MIBiG Source COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 view mycophenolic acid O OH O OH O O
dhurrin 5 0.64 0.36 0.76 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
6-methylsalicyclic acid 18 0.63 0.45 0.67 1.0 Non detected. MIBiG Source Cc1cccc(O)c1C(=O)O view 6-methylsalicyclic acid OH O OH
(-)-Mellein 6 0.64 0.38 0.75 1.0 Non detected. MIBiG Source C[C@@H]1Cc2cccc(O)c2C(=O)O1 view (-)-Mellein OH O O
lysergic acid 7 0.64 0.36 0.75 1.0 Non detected. MIBiG Source CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 view lysergic acid N O HO NH H
thalnumycin B 8 0.64 0.39 0.73 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
thalnumycin A 9 0.64 0.41 0.72 1.0 Non detected. MIBiG Source CCC1C(=O)c2c(cc3cccc(O)c3c2O)CC1(C)O view thalnumycin A O OH OH HO
1,8-dihydroxynaphthalene 10 0.64 0.41 0.72 1.0 Non detected. MIBiG Source Oc1cccc2cccc(O)c12 view 1,8-dihydroxynaphthalene OH OH
1,6-dihydro-8-propylanthraquinone 11 0.63 0.39 0.72 1.0 Non detected. MIBiG Source CCCc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view 1,6-dihydro-8-propylanthraquinone HO O OH O
aspyridone A 12 0.63 0.4 0.71 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
Rishirilide B 13 0.63 0.42 0.7 1.0 Non detected. 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
2,5-dialkylresorcinols 14 0.63 0.41 0.7 1.0 Non detected. MIBiG Source CC(C)CCCc1cc(O)c(C(C)C)c(O)c1 view 2,5-dialkylresorcinols OH OH
nogalonic acid 15 0.63 0.42 0.69 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
myxochelin B 16 0.63 0.45 0.68 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
gaudimycin D 17 0.63 0.44 0.68 1.0 Non detected. 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
isopropylstilbene 22 0.62 0.39 0.7 1.0 Non detected. MIBiG Source CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O view isopropylstilbene OH OH
myxochelin A 23 0.62 0.42 0.68 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
desmethylbassianin 39 0.58 0.36 0.65 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
lorneic acid A 24 0.62 0.43 0.66 1.0 Non detected. MIBiG Source CCCC/C=C/c1cc(C)ccc1/C=C/CC(=O)O view lorneic acid A O OH
Xenocoumacin 1 25 0.61 0.35 0.7 1.0 Non detected. 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
Platencin 26 0.6 0.37 0.68 1.0 Non detected. MIBiG Source C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)C2C[C@@H]1CC3 view Platencin O O NH OH O OH OH H
AQ-270a 27 0.6 0.35 0.68 1.0 Non detected. MIBiG Source COc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view AQ-270a O HO O OH O
dehydrocurvularin 28 0.6 0.37 0.67 1.0 Non detected. MIBiG Source C[C@H]1CCC/C=C\C(=O)c2c(O)cc(O)cc2CC(=O)O1 view dehydrocurvularin O OH OH O O
Xenocyloin B 29 0.6 0.36 0.67 1.0 Non detected. MIBiG Source CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin B O OH NH
UWM6 30 0.6 0.38 0.66 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
prejadomycin 31 0.6 0.4 0.65 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
Orsellinic acid 32 0.6 0.44 0.63 1.0 Non detected. MIBiG Source Cc1cc(O)cc(O)c1C(=O)O view Orsellinic acid HO OH O OH
atromentin 33 0.59 0.37 0.66 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
xiamycin A 34 0.59 0.36 0.66 1.0 Non detected. MIBiG Source C[C@]12CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CCc1cc3[nH]c4ccccc4c3cc12 view xiamycin A HO O OH NH H
gaudimycin A 35 0.59 0.35 0.66 1.0 Non detected. 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
nocardicin A 36 0.59 0.37 0.65 1.0 Non detected. MIBiG Source N[C@H](CCOc1ccc(/C(=N\O)C(=O)N[C@H]2CN([C@@H](C(=O)O)c3ccc(O)cc3)C2=O)cc1)C(=O)O view nocardicin A NH2 O N HO O NH N O OH OH O O HO
dihydroxy-dehydro tilivallin 37 0.59 0.37 0.65 1.0 Non detected. 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
dihydroxy tilivalline 38 0.59 0.37 0.65 1.0 Non detected. 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
fusaric acid 40 0.58 0.37 0.64 1.0 Non detected. MIBiG Source CCCCc1ccc(C(=O)O)nc1 view fusaric acid O OH N
rabelomycin 41 0.58 0.37 0.64 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
ochratoxin A 42 0.58 0.36 0.64 1.0 Non detected. MIBiG Source C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 view ochratoxin A Cl O NH O OH OH O O
Fluostatin F 43 0.58 0.35 0.64 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 44 0.58 0.35 0.64 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
tabtoxin 45 0.58 0.35 0.64 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
pyoluteorin 46 0.58 0.38 0.63 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 47 0.57 0.36 0.62 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
flaviolin 48 0.57 0.38 0.61 1.0 Non detected. MIBiG Source O=C1C=C(O)c2c(O)cc(O)cc2C1=O view flaviolin O OH OH OH O
vanchrobactin 49 0.57 0.45 0.56 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

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