SeMPI 2.0

Cluster scaffolds:

HO O O OH

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
K1115A 45 0.45 0.38 0.36 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
Xenocyloin C 5 0.57 0.39 0.6 1.0 Non detected. MIBiG Source CC(=O)O[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(C)C view Xenocyloin C O O NH O
Fluostatin G 6 0.56 0.36 0.6 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
Fluostatin F 7 0.56 0.36 0.6 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
(-)-Mellein 0 0.74 0.48 0.87 1.0 Non detected. MIBiG Source C[C@@H]1Cc2cccc(O)c2C(=O)O1 view (-)-Mellein OH O O
naringenin 1 0.62 0.4 0.68 1.0 Non detected. MIBiG Source O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 view naringenin O HO O OH OH
benzoxazinone DIMBOA 2 0.62 0.45 0.65 1.0 Non detected. MIBiG Source COc1ccc2c(c1)OC(O)C(=O)N2O view benzoxazinone DIMBOA O O OH O N OH
dhurrin 3 0.59 0.39 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
Flaviolin rhamnoside 4 0.57 0.35 0.63 1.0 Non detected. MIBiG Source C[C@H]1O[C@H](Oc2cc(O)c3c(c2)C(=O)C(O)=CC3=O)[C@@H](O)[C@@H](O)[C@@H]1O view Flaviolin rhamnoside O O OH O OH O OH HO HO
Xenocyloin D 8 0.56 0.37 0.59 1.0 Non detected. MIBiG Source CCC(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)OC(C)=O view Xenocyloin D O NH O O
6-methylsalicyclic acid 9 0.56 0.41 0.57 1.0 Non detected. MIBiG Source Cc1cccc(O)c1C(=O)O view 6-methylsalicyclic acid OH O OH
cichorine 10 0.56 0.41 0.56 1.0 Non detected. MIBiG Source COc1c(C)c(O)cc2c1CNC2=O view cichorine O OH NH O
4-hydroxy-3-nitrosobenzamide 11 0.56 0.45 0.54 1.0 Non detected. MIBiG Source NC(=O)c1ccc(O)c(N=O)c1 view 4-hydroxy-3-nitrosobenzamide H2N O OH N O
tomaymycin 12 0.54 0.4 0.52 1.0 Non detected. MIBiG Source C/C=C1\CC2C(OC)Nc3cc(O)c(OC)cc3C(=O)N2C1 view tomaymycin O NH HO O O N
Obafluorin 13 0.53 0.36 0.54 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
1,8-dihydroxynaphthalene 14 0.53 0.38 0.53 1.0 Non detected. MIBiG Source Oc1cccc2cccc(O)c12 view 1,8-dihydroxynaphthalene OH OH
marinophenazine B 15 0.52 0.35 0.52 1.0 Non detected. MIBiG Source CC(C)=CCC/C(C)=C/COc1cccc2nc3c(O)cccc3nc12 view marinophenazine B O N OH N
marinophenazine A 16 0.52 0.36 0.51 1.0 Non detected. MIBiG Source CC(C)=CCC/C(C)=C/COc1cccc2c1nc1cccc(O)c1[n+]2[O-] view marinophenazine A O N OH N+ O-
2,4-Diacetylphloroglucinol 17 0.52 0.42 0.48 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
AQ-270a 18 0.52 0.42 0.48 1.0 Non detected. MIBiG Source COc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view AQ-270a O HO O OH O
flaviolin 19 0.52 0.42 0.48 1.0 Non detected. MIBiG Source O=C1C=C(O)c2c(O)cc(O)cc2C1=O view flaviolin O OH OH OH O
AQ-284a 20 0.51 0.41 0.47 1.0 Non detected. MIBiG Source COc1cc(OC)c2c(c1)C(=O)c1cccc(O)c1C2=O view AQ-284a O O O OH O
Xenocyloin A 21 0.51 0.42 0.45 1.0 Non detected. MIBiG Source CC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin A O OH NH
Xenocyloin B 22 0.5 0.4 0.44 1.0 Non detected. MIBiG Source CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin B O OH NH
2,5-dialkylresorcinols 23 0.49 0.36 0.46 1.0 Non detected. MIBiG Source CC(C)CCCc1cc(O)c(C(C)C)c(O)c1 view 2,5-dialkylresorcinols OH OH
pyoluteorin 24 0.49 0.38 0.45 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
Rishirilide B 25 0.49 0.39 0.43 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
porothramycin 26 0.48 0.36 0.44 1.0 Non detected. MIBiG Source COc1cccc2c1N[C@H](O)C1CC(/C=C/C(=O)N(C)C)=CN1C2=O view porothramycin O NH OH O N N O
isopropylstilbene 27 0.48 0.38 0.43 1.0 Non detected. MIBiG Source CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O view isopropylstilbene OH OH
aspyridone A 28 0.48 0.38 0.42 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 29 0.48 0.38 0.42 1.0 Non detected. MIBiG Source O=C1c2cccc(O)c2C(=O)c2c(O)cc(O)cc21 view AQ-256 O OH O OH HO
1,6-dihydro-8-propylanthraquinone 30 0.48 0.4 0.41 1.0 Non detected. MIBiG Source CCCc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view 1,6-dihydro-8-propylanthraquinone HO O OH O
thalnumycin A 31 0.48 0.43 0.38 1.0 Non detected. MIBiG Source CCC1C(=O)c2c(cc3cccc(O)c3c2O)CC1(C)O view thalnumycin A O OH OH HO
atromentin 32 0.47 0.37 0.42 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
nogalaviketone 33 0.47 0.36 0.42 1.0 Non detected. 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 34 0.47 0.36 0.42 1.0 Non detected. 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
myxochelin A 35 0.47 0.35 0.42 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
nogalonic acid methyl ester 36 0.47 0.35 0.42 1.0 Non detected. 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
monodictyphenone 37 0.47 0.37 0.41 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
thalnumycin B 38 0.47 0.39 0.4 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
chloramphenicol 39 0.47 0.39 0.39 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
gaudimycin A 40 0.46 0.36 0.41 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
gaudimycin C 41 0.46 0.36 0.4 1.0 Non detected. 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
rabelomycin 42 0.46 0.38 0.38 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 43 0.46 0.38 0.38 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 44 0.45 0.38 0.36 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
albonoursin 46 0.44 0.36 0.37 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
5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylic acid 47 0.44 0.38 0.35 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
JBIR-76 48 None 0.37 None 1.0 Non detected. MIBiG Source COc1c(O)cc2c(c1O)C(=O)c1c(coc1CO)C2OC view JBIR-76 None
JBIR-77 49 None 0.36 None 1.0 Non detected. MIBiG Source COc1c(O)cc2c(c1O)C(=O)c1c(coc1C)C2OC view JBIR-77 None

© 2018 Pharmaceutical Bioinformatics