SeMPI 2.0

Cluster scaffolds:

OH OH O NH

2

H2N

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 10 0.67 0.48 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
Obafluorin 9 0.69 0.58 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
Xenortide B 12 0.66 0.47 0.71 1.0 Non detected. MIBiG Source CN[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12 view Xenortide B NH O N O NH NH
marinacarboline c 0 0.77 0.58 0.86 1.0 Non detected. MIBiG Source CC(=O)c1nc(C(=O)NCCc2ccccc2)cc2c1[nH]c1ccccc12 view marinacarboline c O N O NH NH
myxochelin B 1 0.77 0.57 0.86 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
myxochelin A 2 0.76 0.54 0.86 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
marinacarboline b 3 0.75 0.54 0.85 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
Xenortide C 4 0.74 0.6 0.78 1.0 Non detected. MIBiG Source CN[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1)C(C)C view Xenortide C NH O N O NH
Xenortide A 5 0.73 0.59 0.76 1.0 Non detected. MIBiG Source CN[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1 view Xenortide A NH O N O NH
marinacarboline a 6 0.72 0.49 0.83 1.0 Non detected. MIBiG Source COc1ccc(CCNC(=O)c2cc3c([nH]c4ccccc43)c(C(C)=O)n2)cc1 view marinacarboline a O NH O NH O N
A33853 7 0.69 0.4 0.83 1.0 Non detected. MIBiG Source O=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1ncccc1O view A33853 O NH HO N O OH O N OH
marinacarboline d 8 0.69 0.45 0.8 1.0 Non detected. MIBiG Source CC(=O)c1nc(C(=O)NCCc2c[nH]c3ccccc23)cc2c1[nH]c1ccccc12 view marinacarboline d O N O NH NH NH
Xenortide D 11 0.66 0.48 0.72 1.0 Non detected. MIBiG Source CN[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12)C(C)C view Xenortide D NH O N O NH NH
Sevadicin 13 0.66 0.47 0.71 1.0 Non detected. MIBiG Source CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O view Sevadicin NH O NH2 O NH NH O OH
Scytonemin 14 0.66 0.47 0.71 1.0 Non detected. MIBiG Source O=C1C(C2=C3c4ccccc4NC3/C(=C\c3ccc(O)cc3)C2=O)=C2C(=Nc3ccccc32)/C1=C\c1ccc(O)cc1 view Scytonemin O NH OH O N HO
tilivalline 15 0.65 0.41 0.74 1.0 Non detected. MIBiG Source O=C1c2cccc(O)c2N[C@@H](c2c[nH]c3ccccc23)[C@@H]2CCCN12 view tilivalline O OH NH NH N H
violacein 16 0.65 0.41 0.74 1.0 Non detected. MIBiG Source O=C1NC(c2c[nH]c3ccc(O)cc23)=C/C1=C1\C(=O)Nc2ccccc21 view violacein O NH NH OH O NH
isopropylstilbene 17 0.65 0.49 0.69 1.0 Non detected. MIBiG Source CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O view isopropylstilbene OH OH
dehydro tilivallin 18 0.64 0.41 0.72 1.0 Non detected. MIBiG Source O=C1c2cccc(O)c2N[C@@H](c2c[nH]c3ccccc23)[C@@H]2CC=CN12 view dehydro tilivallin O OH NH NH N H
erdasporine A 19 0.63 0.41 0.71 1.0 Non detected. MIBiG Source COC(=O)C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 view erdasporine A O O NH O NH NH
1,6-dihydro-8-propylanthraquinone 20 0.63 0.44 0.68 1.0 Non detected. MIBiG Source CCCc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view 1,6-dihydro-8-propylanthraquinone HO O OH O
naringenin 21 0.62 0.4 0.7 1.0 Non detected. MIBiG Source O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 view naringenin O HO O OH OH
AQ-256 22 0.62 0.41 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
Esmeraldin 23 0.62 0.4 0.68 1.0 Non detected. MIBiG Source Cc1cccc(O)c1C(=O)OC(C)c1cccc2nc3c(C(=O)O)cc4c(c3nc12)C(C)c1cccc2c1N4c1cccc(C(=O)O)c1N2 view Esmeraldin OH O O N O HO N N O HO NH
5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid 24 0.62 0.44 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 25 0.62 0.46 0.65 1.0 Non detected. MIBiG Source O=c1oc(/C=C/C=C/c2ccccc2)cc2cccc(O)c12 view Legioliulin O O OH
AQ-270a 26 0.61 0.42 0.66 1.0 Non detected. MIBiG Source COc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view AQ-270a O HO O OH O
heterobactin A 27 0.61 0.41 0.66 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
5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylic acid 28 0.61 0.44 0.64 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
marinopyrrole A 29 0.61 0.46 0.62 1.0 Non detected. MIBiG Source O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccccc2O)cc(Cl)c1Cl view marinopyrrole A O OH NH Cl Cl N O OH Cl Cl
thaxtomin 30 0.6 0.4 0.65 1.0 Non detected. MIBiG Source CN1C(=O)[C@](O)(Cc2cccc(O)c2)N(C)C(=O)[C@@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12 view thaxtomin N O HO HO N O NH N+ O O-
Ambactin 31 0.6 0.4 0.64 1.0 Non detected. MIBiG Source CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC1=O view Ambactin NH O NH O NH2 O NH O OH NH O NH2 NH O NH O
Dehydrorabelomycin 32 0.6 0.44 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
marinopyrrole B 33 0.6 0.45 0.61 1.0 Non detected. MIBiG Source O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(Cl)c(Cl)c(Br)c1C(=O)c1ccccc1O view marinopyrrole B O OH NH Cl Cl N Cl Cl Br O OH
nostamide A 34 0.6 0.44 0.61 1.0 Non detected. MIBiG Source CC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@H](CCc2ccccc2)NC1=O view nostamide A NH O NH O NH O OH NH O OH NH O N O NH O
virginiamycin 35 0.59 0.4 0.63 1.0 Non detected. MIBiG Source CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C1=O view virginiamycin NH O NH O N HO O O NH O O N O N O N O
vanchrobactin 36 0.59 0.41 0.62 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
anabaenopeptin NZ 857 37 0.59 0.42 0.61 1.0 Non detected. MIBiG Source CC[C@@H](C)[C@@H]1NC(=O)C(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)CN(C)C(=O)C(CCc2ccc(O)cc2)NC1=O view anabaenopeptin NZ 857 NH O NH O NH O OH NH O OH NH O N O HO NH O
beauvericin 38 0.59 0.44 0.6 1.0 Non detected. MIBiG Source CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O view beauvericin O O N O O O N O O O N O
enterobactin 39 0.59 0.47 0.58 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
rabelomycin 40 0.58 0.4 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
marynopyrrole E 41 0.58 0.41 0.61 1.0 Non detected. MIBiG Source O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2cc(Br)ccc2O)cc(Cl)c1Cl view marynopyrrole E O OH NH Cl Cl N O Br OH Cl Cl
marynopyrrole D 42 0.58 0.41 0.61 1.0 Non detected. MIBiG Source O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2cc(Cl)ccc2O)cc(Cl)c1Cl view marynopyrrole D O OH NH Cl Cl N O Cl OH Cl Cl
marynopyrrole C 43 0.58 0.41 0.61 1.0 Non detected. MIBiG Source O=C(c1cc(Cl)ccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccccc2O)cc(Cl)c1Cl view marynopyrrole C O Cl HO NH Cl Cl N O OH Cl Cl
atromentin 44 0.57 0.45 0.56 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
pacidamycin 5 45 0.56 0.41 0.57 1.0 Non detected. MIBiG Source C[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1 view pacidamycin 5 NH O NH O OH O NH O NH HO N O NH O O N O NH2 OH
K1115A 46 0.56 0.42 0.56 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
pacidamycin 7 47 0.55 0.4 0.55 1.0 Non detected. MIBiG Source C[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N(C)C(=O)[C@H](Cc1cccc(O)c1)NC(=O)CN view pacidamycin 7 NH O NH O HO O NH O NH HO N O NH O O N O OH NH O NH2
gaudimycin D 48 0.55 0.4 0.54 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
bacillibactin 49 0.55 0.42 0.53 1.0 Non detected. MIBiG Source C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc(O)c1O view bacillibactin O O NH O NH O HO OH O O NH O NH O OH OH O O NH O NH O OH HO

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