SeMPI 2.0

Cluster scaffolds:

OH OH O NH

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
naringenin 32 0.52 0.39 0.5 1.0 Non detected. MIBiG Source O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 view naringenin O HO O OH OH
Obafluorin 0 0.71 0.55 0.75 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
vanchrobactin 1 0.71 0.57 0.74 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
myxochelin A 2 0.71 0.6 0.72 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 3 0.71 0.6 0.72 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
cichorine 4 0.69 0.42 0.82 1.0 Non detected. MIBiG Source COc1c(C)c(O)cc2c1CNC2=O view cichorine O OH NH O
aspyridone A 5 0.66 0.44 0.75 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
Xenocyloin A 6 0.65 0.41 0.75 1.0 Non detected. MIBiG Source CC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin A O OH NH
nogalaviketone 48 0.48 0.4 0.4 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
nogalonic acid 49 0.48 0.43 0.39 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
6-methylsalicyclic acid 7 0.65 0.47 0.69 1.0 Non detected. MIBiG Source Cc1cccc(O)c1C(=O)O view 6-methylsalicyclic acid OH O OH
Xenocyloin B 8 0.64 0.41 0.73 1.0 Non detected. MIBiG Source CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin B O OH NH
ochratoxin A 9 0.64 0.39 0.73 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
haliamide 10 0.64 0.45 0.69 1.0 Non detected. MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide NH O
pyoluteorin 11 0.63 0.39 0.72 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
desmethylbassianin 12 0.63 0.39 0.71 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
Xenocoumacin II 13 0.63 0.43 0.69 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
4-hydroxy-3-nitrosobenzamide 14 0.62 0.44 0.66 1.0 Non detected. MIBiG Source NC(=O)c1ccc(O)c(N=O)c1 view 4-hydroxy-3-nitrosobenzamide H2N O OH N O
Xenocoumacin 1 15 0.61 0.4 0.67 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
Fluostatin H 33 0.52 0.4 0.49 1.0 Non detected. 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
gaudimycin C 34 0.52 0.4 0.49 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
dehydrocurvularin 35 0.52 0.39 0.49 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
(-)-Mellein 16 0.61 0.48 0.61 1.0 Non detected. MIBiG Source C[C@@H]1Cc2cccc(O)c2C(=O)O1 view (-)-Mellein OH O O
Orsellinic acid 17 0.6 0.4 0.66 1.0 Non detected. MIBiG Source Cc1cc(O)cc(O)c1C(=O)O view Orsellinic acid HO OH O OH
heterobactin A 18 0.6 0.41 0.64 1.0 Non detected. 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
2,4-Diacetylphloroglucinol 19 0.58 0.45 0.58 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
vulnibactin 20 0.57 0.43 0.57 1.0 Non detected. MIBiG Source CC1O/C(=C2/C=CC=CC2=O)NC1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@H]1N/C(=C2\C=CC=CC2=O)O[C@@H]1C view vulnibactin O O NH O NH N NH O OH OH O NH O O
vibriobactin 21 0.55 0.42 0.53 1.0 Non detected. MIBiG Source CC1O/C(=C2/C=CC=C(O)C2=O)NC1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@H]1N/C(=C2\C=CC=C(O)C2=O)O[C@@H]1C view vibriobactin O OH O NH O NH N NH O OH OH O NH HO O O
Rishirilide B 36 0.52 0.43 0.47 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 22 0.55 0.49 0.49 1.0 Non detected. MIBiG Source CC(C)CCCc1cc(O)c(C(C)C)c(O)c1 view 2,5-dialkylresorcinols OH OH
frenolicin 23 0.54 0.39 0.53 1.0 Non detected. MIBiG Source CCC[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O view frenolicin O O O O OH O H H
Fluostatin F 24 0.54 0.41 0.52 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 25 0.54 0.41 0.52 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
1,6-dihydro-8-propylanthraquinone 26 0.54 0.46 0.49 1.0 Non detected. MIBiG Source CCCc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view 1,6-dihydro-8-propylanthraquinone HO O OH O
Fimsbactin A 27 0.53 0.39 0.52 1.0 Non detected. 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
Photopyrone B 28 0.53 0.39 0.52 1.0 Non detected. MIBiG Source CC(C)CCCCc1c(O)cc(CC(C)C)oc1=O view Photopyrone B HO O O
flaviolin 29 0.53 0.41 0.51 1.0 Non detected. MIBiG Source O=C1C=C(O)c2c(O)cc(O)cc2C1=O view flaviolin O OH OH OH O
AQ-270a 30 0.53 0.41 0.5 1.0 Non detected. MIBiG Source COc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view AQ-270a O HO O OH O
gaudimycin A 31 0.52 0.4 0.5 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
isopropylstilbene 37 0.52 0.43 0.46 1.0 Non detected. MIBiG Source CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O view isopropylstilbene OH OH
thalnumycin B 38 0.52 0.46 0.45 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 39 0.52 0.48 0.43 1.0 Non detected. MIBiG Source CCC1C(=O)c2c(cc3cccc(O)c3c2O)CC1(C)O view thalnumycin A O OH OH HO
rabelomycin 40 0.51 0.43 0.45 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
atromentin 41 0.5 0.39 0.46 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
AQ-256 42 0.5 0.4 0.45 1.0 Non detected. MIBiG Source O=C1c2cccc(O)c2C(=O)c2c(O)cc(O)cc21 view AQ-256 O OH O OH HO
K1115A 43 0.5 0.45 0.41 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
prejadomycin 44 0.49 0.41 0.43 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
UWM6 45 0.49 0.4 0.43 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
nogalonic acid methyl ester 46 0.49 0.4 0.43 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
nogalavinone 47 0.48 0.4 0.4 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

© 2018 Pharmaceutical Bioinformatics