SeMPI 2.0

Cluster scaffolds:

NH2 O NH O NH NH 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
9-deoxy tilivalline 22 0.64 0.56 0.61 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
12-epi-hapalindole C 41 0.56 0.44 0.53 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
pacidamycin 6 42 0.56 0.56 0.45 1.0 Non detected. MIBiG Source C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)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 6 NH O NH NH O HO O NH O NH OH N O NH O O N O HO NH O NH2
erdasporine A 9 0.71 0.46 0.82 1.0 Non detected. MIBiG Source COC(=O)C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 view erdasporine A O O NH O NH NH
pacidamycin 1 43 0.56 0.57 0.44 1.0 Non detected. MIBiG Source C[C@H](N)C(=O)N[C@@H](Cc1cccc(O)c1)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 view pacidamycin 1 NH2 O NH HO O N NH O NH O NH NH O HO O NH OH N O NH O O
Chondramid A 10 0.71 0.53 0.77 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
terezine D 11 0.69 0.55 0.71 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
Benzylpenicillin 12 0.68 0.46 0.77 1.0 Non detected. MIBiG Source CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] view Benzylpenicillin S NH O O N O O- Na+ H
brevianamide F 3 0.76 0.56 0.85 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
Xenortide B 4 0.76 0.68 0.77 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 b 5 0.74 0.5 0.86 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
marinacarboline a 6 0.74 0.51 0.85 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
Xenortide D 7 0.74 0.69 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
cladoniamide C 8 0.72 0.48 0.84 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
Sevadicin 0 1.0 1.0 1.0 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
marinacarboline d 1 0.79 0.55 0.91 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
marinacarboline c 2 0.78 0.56 0.88 1.0 Non detected. MIBiG Source CC(=O)c1nc(C(=O)NCCc2ccccc2)cc2c1[nH]c1ccccc12 view marinacarboline c O N O NH NH
nocardicin A 13 0.68 0.44 0.77 1.0 Non detected. MIBiG Source N[C@H](CCOc1ccc(/C(=N\O)C(=O)N[C@H]2CN([C@@H](C(=O)O)c3ccc(O)cc3)C2=O)cc1)C(=O)O view nocardicin A NH2 O N HO O NH N O OH OH O O HO
tryprostatin B 14 0.68 0.46 0.76 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
Xenortide A 15 0.67 0.51 0.7 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
fumiquinazoline C 16 0.66 0.46 0.72 1.0 Non detected. MIBiG Source C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]21C[C@@H]2C(=O)N[C@](C)(O1)c1nc3ccccc3c(=O)n12 view fumiquinazoline C NH N O O NH O N O N H H
fumiquinazoline A 17 0.65 0.46 0.71 1.0 Non detected. MIBiG Source C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21 view fumiquinazoline A NH N O OH O NH N O N H
fumiquinazoline D 18 0.65 0.45 0.71 1.0 Non detected. MIBiG Source C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H]4C(=O)N[C@](C)(c5nc6ccccc6c(=O)n54)N1[C@@H]23 view fumiquinazoline D O N OH O NH N O N N H H
ergotamine 19 0.65 0.49 0.69 1.0 Non detected. MIBiG Source CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 view ergotamine N O NH O OH N O N O NH H H
Xenortide C 20 0.64 0.52 0.65 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
thaxtomin 21 0.64 0.52 0.64 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-
3-(Z-2´-isocyanoethenyl)-indole 23 0.63 0.44 0.68 1.0 Non detected. MIBiG Source [C-]#[N+]/C=C\c1c[nH]c2ccccc12 view 3-(Z-2´-isocyanoethenyl)-indole C- N+ NH
lysergic acid 24 0.63 0.46 0.66 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
Xenocyloin A 25 0.63 0.54 0.6 1.0 Non detected. MIBiG Source CC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin A O OH NH
dehydro tilivallin 26 0.62 0.53 0.6 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 27 0.62 0.53 0.6 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
nostamide A 28 0.61 0.44 0.64 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
Microsclerodermin M 29 0.61 0.47 0.61 1.0 Non detected. MIBiG Source CN1CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)NC[C@H](O)CC(=O)N[C@H]([C@H](O)[C@@H](O)C/C=C/C=C/C=C/c2ccccc2)[C@H](O)C(=O)N[C@@H]2CC(=O)N[C@@]2(O)CC1=O view Microsclerodermin M N O NH NH O NH O NH OH O NH OH OH OH O NH O NH HO O H
Xenocyloin B 30 0.61 0.53 0.58 1.0 Non detected. MIBiG Source CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin B O OH NH
methylarcyriarubin 31 0.61 0.54 0.57 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
ergometrine 32 0.6 0.46 0.6 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
dihydroxy tilivalline 33 0.6 0.49 0.59 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 34 0.6 0.49 0.59 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
Xenocyloin C 35 0.6 0.56 0.54 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
ochratoxin A 36 0.59 0.54 0.53 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
Xenocyloin D 37 0.59 0.55 0.52 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
indolmycin 38 0.58 0.49 0.55 1.0 Non detected. MIBiG Source CNC1=NC(=O)C(C(C)c2c[nH]c3ccccc23)O1 view indolmycin NH N O NH O
pacidamycin 4 39 0.58 0.59 0.46 1.0 Non detected. MIBiG Source C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)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 4 NH O NH NH O HO O NH O NH OH N O NH O O N O H2N OH
violacein 40 0.57 0.52 0.5 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
pacidamycin D 44 0.56 0.56 0.44 1.0 Non detected. MIBiG Source C[C@H](N)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 view pacidamycin D H2N O N NH O NH O NH NH O HO O NH OH N O NH O O
xiamycin A 45 0.55 0.47 0.49 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
pacidamycin 5 46 0.55 0.51 0.47 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
pacidamycin 2 47 0.53 0.49 0.45 1.0 Non detected. MIBiG Source C[C@H](N)C(=O)N[C@@H](Cc1cccc(O)c1)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 view pacidamycin 2 H2N O NH HO O N NH O NH O NH O HO O NH OH N O NH O O
pacidamycin 7 48 0.53 0.48 0.45 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
pacidamycin 3 49 0.52 0.46 0.45 1.0 Non detected. MIBiG Source C[C@H](N)C(=O)N[C@@H](Cc1cccc(O)c1)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 view pacidamycin 3 H2N O NH HO O N NH O NH O NH HO O HO O NH OH N O NH O O

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