SeMPI 2.0

Cluster scaffolds:

O NH NH

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
dihydroxy tilivalline 18 0.7 0.5 0.78 1.0 Non detected. MIBiG Source O=C1c2cc(O)cc(O)c2N[C@@H](c2c[nH]c3ccccc23)[C@@H]2CCCN12 view dihydroxy tilivalline O HO OH NH NH N H
dihydroxy-dehydro tilivallin 19 0.7 0.5 0.78 1.0 Non detected. MIBiG Source O=C1c2cc(O)cc(O)c2N[C@@H](c2c[nH]c3ccccc23)[C@@H]2CC=CN12 view dihydroxy-dehydro tilivallin O HO OH NH NH N H
ergometrine 20 0.7 0.52 0.75 1.0 Non detected. MIBiG Source C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 view ergometrine HO NH O NH N H
Sevadicin 21 0.7 0.56 0.74 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
Xenocyloin D 22 0.7 0.68 0.64 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
cyclopiazonic acid 23 0.69 0.45 0.79 1.0 Non detected. MIBiG Source CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O view cyclopiazonic acid O OH NH N O H H H
3-(Z-2´-isocyanoethenyl)-indole 0 0.83 0.67 0.9 1.0 Non detected. MIBiG Source [C-]#[N+]/C=C\c1c[nH]c2ccccc12 view 3-(Z-2´-isocyanoethenyl)-indole C- N+ NH
brevianamide F 1 0.8 0.67 0.84 1.0 Non detected. MIBiG Source O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 view brevianamide F O NH NH O N H
Xenocyloin A 2 0.76 0.75 0.7 1.0 Non detected. MIBiG Source CC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin A O OH NH
indolmycin 3 0.75 0.63 0.77 1.0 Non detected. MIBiG Source CNC1=NC(=O)C(C(C)c2c[nH]c3ccccc23)O1 view indolmycin NH N O NH O
Xenocyloin B 4 0.74 0.73 0.68 1.0 Non detected. MIBiG Source CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin B O OH NH
Xenortide D 5 0.73 0.63 0.73 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
elymoclavine 6 0.72 0.49 0.82 1.0 Non detected. MIBiG Source CN1CC(CO)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 view elymoclavine N HO NH H H
terezine D 7 0.72 0.51 0.81 1.0 Non detected. MIBiG Source CC(C)=CCc1cccc2c(C[C@@H]3NC(=O)[C@H](C)NC3=O)c[nH]c12 view terezine D NH O NH O NH
lysergic acid 8 0.72 0.52 0.8 1.0 Non detected. MIBiG Source CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 view lysergic acid N O HO NH H
9-deoxy tilivalline 9 0.72 0.51 0.8 1.0 Non detected. MIBiG Source O=C1c2ccccc2N[C@@H](c2c[nH]c3ccccc23)[C@@H]2CCCN12 view 9-deoxy tilivalline O NH NH N H
methylarcyriarubin 10 0.72 0.51 0.8 1.0 Non detected. MIBiG Source CN1C(=O)C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C1=O view methylarcyriarubin N O NH NH O
marinacarboline d 11 0.72 0.6 0.74 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 B 12 0.72 0.62 0.73 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
dehydro tilivallin 13 0.71 0.5 0.79 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
tilivalline 14 0.71 0.5 0.79 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
tryprostatin B 15 0.71 0.51 0.78 1.0 Non detected. MIBiG Source CC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O view tryprostatin B NH NH O N O H
Xenocyloin C 16 0.71 0.7 0.65 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
12-epi-fischerindole U 17 0.7 0.47 0.79 1.0 Non detected. MIBiG Source [C-]#[N+][C@@H]1[C@@H]2c3c([nH]c4ccccc34)C(C)(C)[C@H]2CC[C@@]1(C)C=C view 12-epi-fischerindole U C- N+ NH H H
12-epi-fischerindole G 24 0.69 0.47 0.78 1.0 Non detected. MIBiG Source [C-]#[N+][C@@H]1[C@@H]2c3c([nH]c4ccccc34)C(C)(C)[C@H]2C[C@@H](Cl)[C@@]1(C)C=C view 12-epi-fischerindole G C- N+ NH Cl H H
12-epi-fischerindole I 25 0.69 0.47 0.78 1.0 Non detected. MIBiG Source [C-]#[N+]C1=C2c3c([nH]c4ccccc34)C(C)(C)[C@H]2C[C@@H](Cl)[C@@]1(C)C=C view 12-epi-fischerindole I C- N+ NH Cl H
demethoxyfumitremorgin C 26 0.69 0.47 0.78 1.0 Non detected. MIBiG Source CC(C)=C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 view demethoxyfumitremorgin C NH O N O N H H
12-epi-hapalindole C 27 0.69 0.55 0.72 1.0 Non detected. MIBiG Source [C-]#[N+][C@@H]1[C@H](c2c[nH]c3ccccc23)[C@@H](C(=C)C)CC[C@@]1(C)C=C view 12-epi-hapalindole C C- N+ NH
pendolmycin 28 0.68 0.43 0.78 1.0 Non detected. MIBiG Source C=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C view pendolmycin NH OH NH O N
marinacarboline c 29 0.68 0.49 0.75 1.0 Non detected. MIBiG Source CC(=O)c1nc(C(=O)NCCc2ccccc2)cc2c1[nH]c1ccccc12 view marinacarboline c O N O NH NH
marinacarboline b 30 0.68 0.49 0.74 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
12-epi-hapalindole E 31 0.68 0.54 0.71 1.0 Non detected. MIBiG Source [C-]#[N+][C@@H]1[C@H](c2c[nH]c3ccccc23)[C@@H](C(=C)C)C[C@@H](Cl)[C@@]1(C)C=C view 12-epi-hapalindole E C- N+ NH Cl
erdasporine A 32 0.67 0.41 0.78 1.0 Non detected. MIBiG Source COC(=O)C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 view erdasporine A O O NH O NH NH
methylpendolmycin 33 0.67 0.42 0.77 1.0 Non detected. MIBiG Source C=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H]([C@@H](C)CC)N2C view methylpendolmycin NH OH NH O N
marinacarboline a 34 0.67 0.48 0.73 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
cladoniamide C 35 0.66 0.42 0.76 1.0 Non detected. MIBiG Source COc1c2n(c3ccccc13)[C@]1(O)C(=O)N(C)C(=O)[C@]1(O)c1c-2[nH]c2ccccc12 view cladoniamide C O N OH O N O HO NH
cladoniamide D 36 0.66 0.42 0.75 1.0 Non detected. MIBiG Source CNC(=O)[C@]1(O)C(=O)c2c([nH]c3ccc(Cl)cc23)-c2c(OC)c3ccccc3n21 view cladoniamide D NH O OH O NH Cl O N
thaxtomin 37 0.66 0.44 0.73 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-
cladoniamide F 38 0.65 0.42 0.73 1.0 Non detected. MIBiG Source CNC(=O)[C@@]1(O)C(=O)n2c(c(OC)c3ccccc32)-c2[nH]c3ccc(Cl)cc3c21 view cladoniamide F NH O OH O N O NH Cl
violacein 39 0.65 0.47 0.7 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
hapalindole U 40 0.64 0.43 0.71 1.0 Non detected. MIBiG Source [C-]#[N+][C@@H]1[C@@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2CC[C@]1(C)C=C view hapalindole U C- N+ NH H H
thienodolin 41 0.63 0.41 0.71 1.0 Non detected. MIBiG Source NC(=O)c1cc2c([nH]c3cc(Cl)ccc32)s1 view thienodolin NH2 O NH Cl S
chaetoglobosins 42 0.62 0.42 0.68 1.0 Non detected. MIBiG Source CC[C@H]1[C@H]2[C@H]([C@@H](C)c3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C\C(=O)[C@H](O)/C(C)=C\[C@@H](C)C/C=C\[C@H]3[C@@H]2O[C@@]21C view chaetoglobosins NH NH O O O OH O H H H
Chondramid A 43 0.62 0.43 0.66 1.0 Non detected. MIBiG Source COC1C(=O)OC(C)C(C)/C=C(/C)CC(C)C(=O)NC(C)C(=O)N(C)C(Cc2c[nH]c3ccccc23)C(=O)NC1c1ccc(O)cc1 view Chondramid A O O O O NH O N NH O NH OH
xiamycin A 44 0.61 0.43 0.64 1.0 Non detected. MIBiG Source C[C@]12CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CCc1cc3[nH]c4ccccc4c3cc12 view xiamycin A HO O OH NH H
aurachin D 45 0.6 0.43 0.63 1.0 Non detected. MIBiG Source CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(C)[nH]c2ccccc2c1=O view aurachin D NH O
13-desoxypaxilline 46 0.59 0.42 0.61 1.0 Non detected. MIBiG Source CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O view 13-desoxypaxilline HO O NH O H H H
paxilline 47 0.59 0.42 0.61 1.0 Non detected. MIBiG Source CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O view paxilline HO O HO NH O H H
paspaline 48 0.57 0.41 0.59 1.0 Non detected. MIBiG Source CC(C)(O)[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1 view paspaline HO NH O H H H
paspaline B 49 0.57 0.41 0.58 1.0 Non detected. MIBiG Source CC(C)(O)[C@@H]1CC[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1 view paspaline B HO O NH O H H H

© 2018 Pharmaceutical Bioinformatics