SeMPI 2.0

Cluster scaffolds:

OH OH OH O O OH O * HO

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
naringenin 0 0.6 0.52 0.8 0.0 Glyco:0/3 MIBiG Source O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 view naringenin O HO O OH OH
K1115A 13 0.42 0.47 0.48 0.0 Glyco:0/3 MIBiG Source CCCc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cccc1C2=O view K1115A O HO HO O OH O
Fluostatin F 1 0.59 0.47 0.83 0.0 Glyco:0/3 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 2 0.59 0.47 0.83 0.0 Glyco:0/3 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
Enterocin 3 0.56 0.47 0.76 0.0 Glyco:0/3 MIBiG Source COc1cc([C@H]2[C@]3(O)[C@H](C(=O)c4ccccc4)C4(O)C(=O)O[C@H](C[C@@]24O)[C@H]3O)oc(=O)c1 view Enterocin O OH O HO O O OH OH O O H H
Fluostatin H 4 0.54 0.45 0.75 0.0 Glyco:0/3 MIBiG Source CCCC(C)C(=O)O[C@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@]2(C)O[C@H]12 view Fluostatin H O O OH O OH O O H
dothistromin 5 0.54 0.49 0.71 0.0 Glyco:0/3 MIBiG Source O=C1c2cc3c(c(O)c2C(=O)c2c(O)ccc(O)c21)[C@]1(O)C[C@H](O)O[C@@H]1O3 view dothistromin O OH O OH OH OH HO O O H
hexaricin A 6 0.53 0.45 0.73 0.0 Glyco:0/3 MIBiG Source COc1c2c(c(O)c3c1[C@H](O)Cc1cc4c(c(O)c1-3)C(=O)O[C@H](C)C4)C(=O)c1cccc(O)c1C2=O view hexaricin A O OH OH OH O O O OH O
doxorubicin 7 0.5 0.44 0.55 0.5 Glyco:1/3 MIBiG Source COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 view doxorubicin O O OH OH O OH O OH O NH2 OH O
pactamycin 8 0.49 0.45 0.64 0.0 Glyco:0/3 MIBiG Source CC(=O)c1cccc(N[C@H]2[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@](C)(O)[C@@]2(O)COC(=O)c2c(C)cccc2O)c1 view pactamycin O NH NH2 NH O N OH HO HO O O OH
7-deoxypactamycin 9 0.47 0.45 0.61 0.0 Glyco:0/3 MIBiG Source CC[C@]1(NC(=O)N(C)C)[C@@H](N)[C@H](Nc2cccc(C(C)=O)c2)[C@](O)(COC(=O)c2c(C)cccc2O)[C@]1(C)O view 7-deoxypactamycin NH O N NH2 NH O OH O O OH OH
AQ-270a 10 0.44 0.49 0.52 0.0 Glyco:0/3 MIBiG Source COc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view AQ-270a O HO O OH O
AQ-284a 11 0.42 0.45 0.51 0.0 Glyco:0/3 MIBiG Source COc1cc(OC)c2c(c1)C(=O)c1cccc(O)c1C2=O view AQ-284a O O O OH O
AQ-256 12 0.42 0.48 0.48 0.0 Glyco:0/3 MIBiG Source O=C1c2cccc(O)c2C(=O)c2c(O)cc(O)cc21 view AQ-256 O OH O OH HO
Obafluorin 14 0.42 0.51 0.46 0.0 Glyco:0/3 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
asparasone A 15 0.42 0.5 0.46 0.0 Glyco:0/3 MIBiG Source CC(=O)CC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O view asparasone A O OH HO OH O OH OH O
thalnumycin B 16 0.42 0.5 0.46 0.0 Glyco:0/3 MIBiG Source CCC1C(=O)c2c(cc3c(O)ccc(O)c3c2O)CC1(C)O view thalnumycin B O OH OH OH HO
nogalavinone 17 0.42 0.52 0.45 0.0 Glyco:0/3 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
1-(2,3,5,10-tetrahydroxy-7-methoxy-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl)pentane-2,4-dione 18 0.41 0.46 0.48 0.0 Glyco:0/3 MIBiG Source COc1cc(O)c2c(O)c3c(cc2c1)CC(O)(CC(=O)CC(C)=O)C(O)C3=O view 1-(2,3,5,10-tetrahydroxy-7-methoxy-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl)pentane-2,4-dione O OH OH OH O O OH O
thalnumycin A 19 0.41 0.49 0.45 0.0 Glyco:0/3 MIBiG Source CCC1C(=O)c2c(cc3cccc(O)c3c2O)CC1(C)O view thalnumycin A O OH OH HO
TAN-1612 20 0.4 0.46 0.46 0.0 Glyco:0/3 MIBiG Source COc1cc(O)c2c(O)c3c(cc2c1)CC1(O)CC(=O)C(C(C)=O)=C(O)C1(O)C3=O view TAN-1612 O OH OH OH O O OH OH O
monodictyphenone 21 0.4 0.44 0.46 0.0 Glyco:0/3 MIBiG Source Cc1cc(O)c(C(=O)c2c(O)cccc2O)c(C(=O)O)c1 view monodictyphenone OH O OH OH O OH
Rishirilide B 22 0.4 0.46 0.45 0.0 Glyco:0/3 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
UWM6 23 0.4 0.47 0.44 0.0 Glyco:0/3 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
nogalonic acid methyl ester 24 0.4 0.47 0.44 0.0 Glyco:0/3 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 25 0.4 0.49 0.43 0.0 Glyco:0/3 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
rabelomycin 26 0.4 0.51 0.41 0.0 Glyco:0/3 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
5-hydroxyanthrotainin 27 0.39 0.45 0.45 0.0 Glyco:0/3 MIBiG Source COc1cc(O)c2c(O)c3c(cc2c1)[C@H](O)[C@@]1(O)CC(O)=C(C(N)=O)C(=O)[C@@]1(O)C3=O view 5-hydroxyanthrotainin O OH OH OH OH OH NH2 O O OH O
tilivalline 47 0.32 0.44 0.31 0.0 Glyco:0/3 MIBiG Source O=C1c2cccc(O)c2N[C@@H](c2c[nH]c3ccccc23)[C@@H]2CCCN12 view tilivalline O OH NH NH N H
heterobactin A 48 0.32 0.47 0.28 0.0 Glyco:0/3 MIBiG Source N/C(=N\C(=O)c1cccc(O)c1O)NCCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)NCC(=O)N[C@H]1CCCN(O)C1=O view heterobactin A NH2 N O OH HO NH NH O OH OH O NH O NH N OH O
heterobactin S2 49 0.3 0.44 0.27 0.0 Glyco:0/3 MIBiG Source N/C(=N\C(=O)c1cccc(O)c1O)NCCC[C@@H](NC(=O)c1ccc(S(=O)(=O)O)c(O)c1O)C(=O)NCC(=O)N[C@H]1CCCN(O)C1=O view heterobactin S2 NH2 N O OH HO NH NH O S O O OH OH OH O NH O NH N OH O
isopropylstilbene 28 0.39 0.46 0.44 0.0 Glyco:0/3 MIBiG Source CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O view isopropylstilbene OH OH
aspyridone A 29 0.39 0.45 0.44 0.0 Glyco:0/3 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
nogalonic acid 30 0.39 0.47 0.43 0.0 Glyco:0/3 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
1,6-dihydro-8-propylanthraquinone 31 0.39 0.49 0.41 0.0 Glyco:0/3 MIBiG Source CCCc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view 1,6-dihydro-8-propylanthraquinone HO O OH O
atromentin 32 0.39 0.5 0.4 0.0 Glyco:0/3 MIBiG Source O=C1C(O)=C(c2ccc(O)cc2)C(=O)C(O)=C1c1ccc(O)cc1 view atromentin O OH HO O OH OH
Tetarimycin B 33 0.38 0.45 0.43 0.0 Glyco:0/3 MIBiG Source CC1(O)CC(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc(O)cc1C3(C)C view Tetarimycin B HO HO OH O OH OH
Tetarimycin A 34 0.38 0.45 0.43 0.0 Glyco:0/3 MIBiG Source Cc1cc(O)cc2c1C(=O)C1=C(C2=O)C(C)(C)c2cc(O)cc(O)c2C1=O view Tetarimycin A HO O O OH OH O
azicemicin 35 0.38 0.44 0.43 0.0 Glyco:0/3 MIBiG Source COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)CC1CC(O)(C2CN2)CC(=O)C31O view azicemicin O OH O OH OH O OH NH O OH
prejadomycin 36 0.38 0.46 0.42 0.0 Glyco:0/3 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
Dehydrorabelomycin 37 0.38 0.46 0.42 0.0 Glyco:0/3 MIBiG Source Cc1cc(O)c2c3c(c(O)cc2c1)C(=O)c1c(O)cccc1C3=O view Dehydrorabelomycin OH OH O OH O
desmethyl TAN-1612 38 0.38 0.46 0.41 0.0 Glyco:0/3 MIBiG Source CC(=O)C1=C(O)CC2(O)Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)C2(O)C1=O view desmethyl TAN-1612 O HO OH OH OH OH O OH O
Fimsbactin A 39 0.38 0.48 0.39 0.0 Glyco:0/3 MIBiG Source CC(=O)N(O)CCCCNC(=O)[C@H](COC(=O)c1cccc(O)c1O)NC(=O)[C@@H]1COC(c2cccc(O)c2O)=N1 view Fimsbactin A O N OH NH O O O OH HO NH O O OH HO N
myxochelin A 40 0.38 0.57 0.33 0.0 Glyco:0/3 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
8-O-desmethylanthrotainin 41 0.37 0.45 0.41 0.0 Glyco:0/3 MIBiG Source NC(=O)C1=C(O)C[C@]2(O)Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C1=O view 8-O-desmethylanthrotainin NH2 O HO OH OH OH OH O OH O
myxochelin B 42 0.37 0.54 0.33 0.0 Glyco:0/3 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
3,3´-diflaviolin 43 0.36 0.44 0.39 0.0 Glyco:0/3 MIBiG Source O=C1C(O)=CC(=O)c2c1cc(O)c(-c1c(O)cc3c(c1O)C(=O)C=C(O)C3=O)c2O view 3,3´-diflaviolin O HO O OH HO OH O OH O OH
5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylic acid 44 0.35 0.46 0.35 0.0 Glyco:0/3 MIBiG Source CC(=O)c1cccc2c1Nc1ccccc1N2C(=O)CO view 5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylic acid O NH N O OH
vanchrobactin 45 0.34 0.44 0.34 0.0 Glyco:0/3 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
endophenazine A1 46 0.33 0.44 0.33 0.0 Glyco:0/3 MIBiG Source CC(=O)c1cccc2nc3cccc(C/C=C(\C)CO)c3nc12 view endophenazine A1 O N OH N

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