SeMPI 2.0

Cluster scaffolds:

O NH NH O NH HO

1

H2N

2

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
Xenortide A 2 0.76 0.55 0.85 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 b 0 0.78 0.6 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 c 1 0.77 0.59 0.85 1.0 Non detected. MIBiG Source CC(=O)c1nc(C(=O)NCCc2ccccc2)cc2c1[nH]c1ccccc12 view marinacarboline c O N O NH NH
Xenortide B 3 0.76 0.65 0.79 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
Sevadicin 4 0.75 0.67 0.75 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 a 5 0.74 0.52 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
marinacarboline d 6 0.74 0.57 0.81 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 C 7 0.74 0.56 0.8 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 D 8 0.74 0.66 0.74 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
brevianamide F 9 0.73 0.52 0.81 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
Chondramid A 10 0.73 0.52 0.81 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
tilivalline 11 0.73 0.52 0.81 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
terezine D 12 0.72 0.49 0.83 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
dehydro tilivallin 13 0.72 0.52 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
9-deoxy tilivalline 14 0.72 0.52 0.79 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 15 0.71 0.51 0.78 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
dihydroxy tilivalline 16 0.7 0.49 0.79 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 17 0.7 0.49 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
thaxtomin 18 0.7 0.51 0.76 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-
violacein 19 0.68 0.52 0.73 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
erdasporine A 20 0.67 0.45 0.76 1.0 Non detected. MIBiG Source COC(=O)C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 view erdasporine A O O NH O NH NH
ergotamine 21 0.66 0.47 0.71 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
Xenocyloin A 22 0.65 0.49 0.68 1.0 Non detected. MIBiG Source CC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin A O OH NH
cladoniamide D 23 0.64 0.42 0.72 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
cladoniamide C 24 0.64 0.45 0.7 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
myxochelin B 25 0.64 0.44 0.69 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
nostamide A 26 0.64 0.48 0.67 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
Scytonemin 27 0.63 0.47 0.66 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
anabaenopeptin NZ 857 28 0.63 0.46 0.66 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
ochratoxin A 29 0.62 0.44 0.67 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
marinopyrrole A 30 0.62 0.43 0.66 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
Xenocyloin B 31 0.62 0.49 0.63 1.0 Non detected. MIBiG Source CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin B O OH NH
Xenocyloin D 32 0.62 0.48 0.63 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
Legioliulin 33 0.61 0.42 0.66 1.0 Non detected. MIBiG Source O=c1oc(/C=C/C=C/c2ccccc2)cc2cccc(O)c12 view Legioliulin O O OH
nocardicin A 34 0.61 0.43 0.64 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
indolmycin 35 0.61 0.43 0.64 1.0 Non detected. MIBiG Source CNC1=NC(=O)C(C(C)c2c[nH]c3ccccc23)O1 view indolmycin NH N O NH O
Xenocyloin C 36 0.61 0.49 0.61 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
nostocyclopeptide 37 0.6 0.42 0.64 1.0 Non detected. MIBiG Source CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)/N=C\[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O view nostocyclopeptide NH O NH2 O NH O NH O HO N NH O N O OH NH O H
anabaenopeptin 38 0.6 0.42 0.64 1.0 Non detected. MIBiG Source CC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)N(C)C1=O view anabaenopeptin NH O NH O NH N NH2 NH2 O OH NH O NH O N O HO N O
Microsclerodermin M 39 0.6 0.46 0.6 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
pacidamycin 4 40 0.6 0.51 0.57 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
Microsclerodermin 41 0.59 0.43 0.61 1.0 Non detected. MIBiG Source CN1CC(=O)N[C@H](Cc2c[nH]c3cc(Cl)ccc23)C(=O)NCC(=O)NC[C@H](O)CC(=O)N[C@H]([C@H](O)[C@@H](O)C/C=C/c2ccccc2)[C@H](O)C(=O)N[C@@H]2CC(=O)N[C@@]2(O)CC1=O view Microsclerodermin N O NH NH Cl O NH O NH OH O NH OH OH OH O NH O NH HO O H
pacidamycin 6 42 0.59 0.5 0.55 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
atromentin 43 0.58 0.43 0.59 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 7 44 0.58 0.44 0.58 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 1 45 0.58 0.49 0.55 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
pacidamycin 2 46 0.57 0.43 0.57 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 5 47 0.57 0.45 0.56 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
marthiapeptide A 48 0.55 0.43 0.52 1.0 Non detected. MIBiG Source CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CSC(=N2)c2csc(n2)-c2csc(n2)-c2csc(n2)[C@@H](C)NC1=O view marthiapeptide A NH O NH O S N S N S N S N NH O H
pacidamycin D 49 0.53 0.42 0.5 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

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