SeMPI 2.0

Cluster scaffolds:

H2N OH

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
ochratoxin A 47 0.55 0.31 0.61 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
myxochelin B 48 0.55 0.34 0.6 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
anthramycin 49 0.54 0.3 0.6 1.0 Non detected. MIBiG Source Cc1ccc2c(c1O)NC(O)C1CC(/C=C/C(N)=O)=CN1C2=O view anthramycin OH NH OH NH2 O N O
aspyridone A 16 0.61 0.36 0.7 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
AQ-256 17 0.61 0.38 0.68 1.0 Non detected. MIBiG Source O=C1c2cccc(O)c2C(=O)c2c(O)cc(O)cc21 view AQ-256 O OH O OH HO
marinacarboline b 18 0.61 0.39 0.67 1.0 Non detected. MIBiG Source CC(=O)c1nc(C(=O)NCCc2ccc(O)cc2)cc2c1[nH]c1ccccc12 view marinacarboline b O N O NH HO NH
6-methylsalicyclic acid 0 0.74 0.48 0.86 1.0 Non detected. MIBiG Source Cc1cccc(O)c1C(=O)O view 6-methylsalicyclic acid OH O OH
4-hydroxy-3-nitrosobenzamide 1 0.7 0.45 0.82 1.0 Non detected. MIBiG Source NC(=O)c1ccc(O)c(N=O)c1 view 4-hydroxy-3-nitrosobenzamide H2N O OH N O
cichorine 2 0.69 0.32 0.89 1.0 Non detected. MIBiG Source COc1c(C)c(O)cc2c1CNC2=O view cichorine O OH NH O
Orsellinic acid 3 0.69 0.41 0.82 1.0 Non detected. MIBiG Source Cc1cc(O)cc(O)c1C(=O)O view Orsellinic acid HO OH O OH
Obafluorin 19 0.6 0.35 0.69 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
(-)-Mellein 4 0.69 0.46 0.78 1.0 Non detected. MIBiG Source C[C@@H]1Cc2cccc(O)c2C(=O)O1 view (-)-Mellein OH O O
3-(Z-2´-isocyanoethenyl)-indole 5 0.66 0.32 0.83 1.0 Non detected. MIBiG Source [C-]#[N+]/C=C\c1c[nH]c2ccccc12 view 3-(Z-2´-isocyanoethenyl)-indole C- N+ NH
1,8-dihydroxynaphthalene 6 0.66 0.39 0.77 1.0 Non detected. MIBiG Source Oc1cccc2cccc(O)c12 view 1,8-dihydroxynaphthalene OH OH
dhurrin 7 0.65 0.44 0.72 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 8 0.64 0.35 0.76 1.0 Non detected. MIBiG Source Oc1cc(O)c2c(O)cc(O)cc2c1 view 1,3,6,8-tetrahydroxynaphthalene HO OH OH OH
2,4-Diacetylphloroglucinol 9 0.63 0.34 0.75 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
pyoluteorin 10 0.63 0.39 0.71 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
Xenocyloin A 11 0.62 0.33 0.75 1.0 Non detected. MIBiG Source CC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin A O OH NH
fusaric acid 12 0.62 0.32 0.75 1.0 Non detected. MIBiG Source CCCCc1ccc(C(=O)O)nc1 view fusaric acid O OH N
naringenin 13 0.62 0.45 0.66 1.0 Non detected. MIBiG Source O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 view naringenin O HO O OH OH
Xenocyloin B 14 0.61 0.31 0.73 1.0 Non detected. MIBiG Source CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin B O OH NH
flaviolin 15 0.61 0.36 0.7 1.0 Non detected. MIBiG Source O=C1C=C(O)c2c(O)cc(O)cc2C1=O view flaviolin O OH OH OH O
2,5-dialkylresorcinols 20 0.6 0.37 0.68 1.0 Non detected. MIBiG Source CC(C)CCCc1cc(O)c(C(C)C)c(O)c1 view 2,5-dialkylresorcinols OH OH
chloramphenicol 21 0.59 0.34 0.68 1.0 Non detected. MIBiG Source O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl view chloramphenicol O NH HO OH N+ O O- Cl Cl
AQ-270a 22 0.59 0.37 0.66 1.0 Non detected. MIBiG Source COc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view AQ-270a O HO O OH O
1,6-dihydro-8-propylanthraquinone 23 0.59 0.38 0.65 1.0 Non detected. MIBiG Source CCCc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view 1,6-dihydro-8-propylanthraquinone HO O OH O
atromentin 24 0.59 0.41 0.63 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
isopropylstilbene 40 0.57 0.37 0.61 1.0 Non detected. MIBiG Source CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O view isopropylstilbene OH OH
alternariol 25 0.58 0.32 0.68 1.0 Non detected. MIBiG Source Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12 view alternariol HO O O OH OH
norlichexanthone 26 0.58 0.32 0.68 1.0 Non detected. MIBiG Source Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12 view norlichexanthone HO O OH OH O
desmethylbassianin 27 0.58 0.31 0.68 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
emodin 28 0.58 0.34 0.66 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
benzoxazinone DIMBOA 29 0.58 0.33 0.66 1.0 Non detected. MIBiG Source COc1ccc2c(c1)OC(O)C(=O)N2O view benzoxazinone DIMBOA O O OH O N OH
lomofungin 41 0.56 0.31 0.64 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
albonoursin 42 0.56 0.31 0.64 1.0 Non detected. MIBiG Source CC(C)/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O view albonoursin NH O NH O
thalnumycin A 30 0.58 0.35 0.65 1.0 Non detected. MIBiG Source CCC1C(=O)c2c(cc3cccc(O)c3c2O)CC1(C)O view thalnumycin A O OH OH HO
AQ-284a 31 0.58 0.34 0.65 1.0 Non detected. MIBiG Source COc1cc(OC)c2c(c1)C(=O)c1cccc(O)c1C2=O view AQ-284a O O O OH O
thalnumycin B 32 0.58 0.34 0.65 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
5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid 33 0.57 0.31 0.66 1.0 Non detected. MIBiG Source CC(=O)c1cccc2c1Nc1ccccc1N2C(C)=O view 5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid O NH N O
Legioliulin 34 0.57 0.33 0.65 1.0 Non detected. MIBiG Source O=c1oc(/C=C/C=C/c2ccccc2)cc2cccc(O)c12 view Legioliulin O O OH
5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylic acid 35 0.57 0.32 0.65 1.0 Non detected. MIBiG Source CC(=O)c1cccc2c1Nc1ccccc1N2C(=O)CO view 5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylic acid O NH N O OH
Griseoxanthone B 36 0.57 0.31 0.65 1.0 Non detected. MIBiG Source COc1cc(O)c2c(=O)c3c(C)cc(O)cc3oc2c1C view Griseoxanthone B O OH O OH O
nocardicin A 37 0.57 0.33 0.64 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
K1115A 38 0.57 0.34 0.63 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
monodictyphenone 39 0.57 0.36 0.62 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
Dehydrorabelomycin 43 0.56 0.31 0.63 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
Benzylpenicillin 44 0.56 0.31 0.63 1.0 Non detected. MIBiG Source CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] view Benzylpenicillin S NH O O N O O- Na+ H
Xenocoumacin II 45 0.55 0.3 0.63 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
rabelomycin 46 0.55 0.32 0.62 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

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