SeMPI 2.0

Cluster scaffolds:

OH OH O NH HO 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
vanchrobactin 0 0.74 0.69 0.71 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
Obafluorin 1 0.72 0.54 0.79 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
myxochelin A 2 0.66 0.54 0.67 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
6-methylsalicyclic acid 3 0.66 0.53 0.67 1.0 Non detected. MIBiG Source Cc1cccc(O)c1C(=O)O view 6-methylsalicyclic acid OH O OH
cichorine 4 0.65 0.42 0.73 1.0 Non detected. MIBiG Source COc1c(C)c(O)cc2c1CNC2=O view cichorine O OH NH O
ochratoxin A 5 0.65 0.47 0.7 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
heterobactin A 13 0.58 0.39 0.61 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
pyoluteorin 14 0.58 0.39 0.61 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
enterobactin 15 0.57 0.36 0.63 1.0 Non detected. MIBiG Source O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC1=O)c1cccc(O)c1O view enterobactin O NH O O NH O OH OH O O NH O HO OH O O OH HO
benzoxazinone DIMBOA 6 0.64 0.38 0.74 1.0 Non detected. MIBiG Source COc1ccc2c(c1)OC(O)C(=O)N2O view benzoxazinone DIMBOA O O OH O N OH
myxochelin B 7 0.64 0.52 0.65 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
Orsellinic acid 8 0.62 0.47 0.64 1.0 Non detected. MIBiG Source Cc1cc(O)cc(O)c1C(=O)O view Orsellinic acid HO OH O OH
4-hydroxy-3-nitrosobenzamide 9 0.62 0.46 0.64 1.0 Non detected. MIBiG Source NC(=O)c1ccc(O)c(N=O)c1 view 4-hydroxy-3-nitrosobenzamide H2N O OH N O
nikkomycin 10 0.6 0.37 0.67 1.0 Non detected. MIBiG Source C[C@@H]([C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(O)[C@@H]1O)[C@H](O)c1ccc(O)cn1 view nikkomycin NH2 O NH O HO O N O NH O OH OH OH HO N
(-)-Mellein 11 0.6 0.46 0.6 1.0 Non detected. MIBiG Source C[C@@H]1Cc2cccc(O)c2C(=O)O1 view (-)-Mellein OH O O
lomofungin 12 0.58 0.36 0.65 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
heterobactin S2 16 0.57 0.39 0.59 1.0 Non detected. 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
2,4-Diacetylphloroglucinol 17 0.57 0.43 0.56 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
Xenocoumacin II 18 0.56 0.37 0.6 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
chloramphenicol 19 0.54 0.4 0.52 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
flaviolin 20 0.54 0.44 0.49 1.0 Non detected. MIBiG Source O=C1C=C(O)c2c(O)cc(O)cc2C1=O view flaviolin O OH OH OH O
argimycin PI 21 0.52 0.36 0.51 1.0 Non detected. MIBiG Source CC(=O)N[C@@H](CS/C(C)=C/C=C1\C=Cc2ncccc21)C(=O)O view argimycin PI O NH S N O HO
Argimycin PII 22 0.52 0.36 0.51 1.0 Non detected. MIBiG Source CC(=O)N[C@@H](CS/C(C)=C/C=C1/C=Cc2ncccc21)C(=O)O view Argimycin PII O NH S N O OH
AQ-270a 23 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
naringenin 24 0.52 0.4 0.48 1.0 Non detected. MIBiG Source O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 view naringenin O HO O OH OH
monodictyphenone 25 0.52 0.46 0.45 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
Fluostatin G 26 0.51 0.37 0.5 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 27 0.51 0.37 0.5 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
emodin 28 0.51 0.38 0.48 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
1,6-dihydro-8-propylanthraquinone 29 0.51 0.41 0.47 1.0 Non detected. MIBiG Source CCCc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view 1,6-dihydro-8-propylanthraquinone HO O OH O
endocrocin 30 0.51 0.42 0.45 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
AQ-256 31 0.51 0.43 0.44 1.0 Non detected. MIBiG Source O=C1c2cccc(O)c2C(=O)c2c(O)cc(O)cc21 view AQ-256 O OH O OH HO
gaudimycin A 32 0.5 0.37 0.48 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 33 0.5 0.37 0.48 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
AQ-284a 34 0.5 0.37 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
pestheic acid 35 0.5 0.38 0.46 1.0 Non detected. MIBiG Source COC(=O)c1cc(OC)c(Cl)c(O)c1Oc1cc(C)cc(O)c1C(=O)O view pestheic acid O O O Cl OH O OH O OH
Rishirilide B 36 0.5 0.41 0.45 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
Dehydrorabelomycin 37 0.49 0.39 0.44 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
atromentin 38 0.49 0.39 0.44 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
rabelomycin 39 0.49 0.4 0.43 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
K1115A 40 0.49 0.45 0.4 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
thalnumycin B 41 0.48 0.38 0.43 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 42 0.48 0.4 0.42 1.0 Non detected. MIBiG Source CCC1C(=O)c2c(cc3cccc(O)c3c2O)CC1(C)O view thalnumycin A O OH OH HO
prejadomycin 43 0.48 0.38 0.42 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
dhurrin 44 0.47 0.38 0.41 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
UWM6 45 0.47 0.37 0.41 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 46 0.47 0.42 0.37 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
gaudimycin D 47 0.46 0.36 0.41 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
nogalavinone 48 0.46 0.37 0.39 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
nogalaviketone 49 0.46 0.37 0.39 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

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