SeMPI 2.0

Cluster scaffolds:

O NH OH OH OH OH OH OH OH O OH OH OH OH 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
Amphotericin B 2 0.65 0.51 0.67 1.0 6-Ring:1/1 MIBiG Source CC1OC(O[C@H]2/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C2)O3)C(O)C(N)C1O view Amphotericin B O O HO O O OH OH OH OH OH OH OH O OH O OH NH2 OH H
nystatin A1 3 0.64 0.53 0.64 1.0 6-Ring:1/1 MIBiG Source C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C\C=C/C=C\C=C/CC/C=C\C=C/[C@H](C)[C@@H](O)[C@H]1C)O2 view nystatin A1 O O HO OH OH OH OH OH OH O OH O O OH NH2 HO HO O H
stambomycin D 4 0.64 0.52 0.64 1.0 6-Ring:1/1 MIBiG Source CCCCCCC1/C=C(/C)C(O)CC(O)CCCC(O)C(C)C(O)C/C=C\C=C(\C)C(O)C(C)C2C[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3O)C(C)C(O)(CC(=O)OC(C)/C=C\C(O)CC(O)CCCC(O)C(C)C(O)CCC(C)C(O)CC(O)CC(C)CCC(O)C1O)O2 view stambomycin D OH OH OH OH OH O O OH N OH OH O O OH OH OH OH HO HO HO HO O
brasilinolide A 5 0.64 0.52 0.64 1.0 6-Ring:1/1 MIBiG Source CCCCC(=O)OC1CC(OC(C)C(C)C(O)C(C)C(O)C(C)C2OC(=O)/C=C\CC(O)CC(O)CC(O)CCC(C)C(O)C[C@@]3(O)O[C@H](CC(O)CC(OC(=O)CC(=O)O)CCCC(O)C4OC4C2C)C[C@H](O)[C@H]3O)OC(C)C1O view brasilinolide A O O O OH OH O O OH OH OH OH OH O OH O O O OH HO O OH OH O OH H
stambomycin A 6 0.64 0.52 0.64 1.0 6-Ring:1/1 MIBiG Source CCC(C)CCCC1/C=C(/C)C(O)CC(O)CCCC(O)C(C)C(O)C/C=C\C=C(\C)C(O)C(C)C2C[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3O)C(C)C(O)(CC(=O)OC(C)/C=C\C(O)CC(O)CCCC(O)C(C)C(O)CCC(C)C(O)CC(O)CC(C)CCC(O)C1O)O2 view stambomycin A OH OH OH OH OH O O OH N OH OH O O OH OH OH OH HO HO HO HO O
brasilinolide C 0 0.68 0.55 0.69 1.0 6-Ring:1/1 MIBiG Source C[C@@H]1O[C@@H](O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C\C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@]3(O)O[C@H](C[C@@H](O)C[C@H](O)CCC[C@H](O)[C@@H]4O[C@H]4[C@@H]2C)C[C@H](O)[C@H]3O)C[C@H](O)[C@@H]1O view brasilinolide C O O OH OH O O OH OH OH OH OH O OH OH HO O OH OH OH OH H H H
halstoctacosanolide 1 0.66 0.55 0.66 1.0 6-Ring:1/1 MIBiG Source CCC(O)C(C)C(O)CC(O)C(O)/C=C(\C)CC(C)C1CC(O)C(C)/C=C\C=C/CC(C)C(=O)CC2CCC(C)C(O)(C/C=C(C)\C=C(\C)C(O)C(=O)/C=C(/C)C(=O)O1)O2 view halstoctacosanolide OH OH OH OH HO O OH OH O O O O
stambomycin C 7 0.64 0.52 0.63 1.0 6-Ring:1/1 MIBiG Source C/C1=C/C(CCCC(C)C)C(O)C(O)CCC(C)CC(O)CC(O)C(C)CCC(O)C(C)C(O)CCCC(O)CC(O)/C=C\C(C)OC(=O)CC2(O)OC(C[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3O)C2C)C(C)C(O)/C(C)=C\C=C/CC(O)C(C)C(O)CCCC(O)CC1O view stambomycin C OH OH OH OH OH OH OH OH O O OH O O O OH N OH HO OH OH OH OH
stambomycin B 8 0.64 0.52 0.63 1.0 6-Ring:1/1 MIBiG Source C/C1=C/C(CCCCC(C)C)C(O)C(O)CCC(C)CC(O)CC(O)C(C)CCC(O)C(C)C(O)CCCC(O)CC(O)/C=C\C(C)OC(=O)CC2(O)OC(C[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3O)C2C)C(C)C(O)/C(C)=C\C=C/CC(O)C(C)C(O)CCCC(O)CC1O view stambomycin B OH OH OH OH OH OH OH OH O O OH O O O OH N OH HO OH OH OH OH
brasilinolide B 9 0.63 0.5 0.64 1.0 6-Ring:1/1 MIBiG Source CCCCC(C(=O)OC)C(=O)O[C@@H]1CCC[C@H](O)[C@@H]2O[C@H]2[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)O[C@H]2C[C@H](OC)[C@H](OC)[C@H](C)O2)OC(=O)/C=C\C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@]2(O)O[C@@H](C[C@H](O)[C@H]2O)C[C@@H](O)C1 view brasilinolide B O O O O HO O OH OH O O O O O O OH OH OH OH OH O OH OH OH H H H
PM100118 10 0.62 0.47 0.64 1.0 6-Ring:1/1 MIBiG Source CCC(OC1CC(C)(O)C(OC2CCC(OC(=O)C(C)C(OC3CCC(O)C(C)O3)c3ccc4c(c3)C(=O)C=C(C)C4=O)C(C)O2)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1OC(=O)/C=C\CC(O)CC(O)CCCC(O)CCC(C)C(O)C(=O)C2(O)CC(O)CC(CC(O)CC(O)CC(O)CCCC(O)CCC1C)O2 view PM100118 O OH O O O O OH O O O O O OH OH O O OH OH OH OH O OH OH OH OH OH HO O
PM100117 11 0.62 0.47 0.64 1.0 6-Ring:1/1 MIBiG Source CCC(OC1CC(C)(O)C(OC2OC(C)C(OC(=O)C(C)C(OC3CCC(O)C(C)O3)c3ccc4c(c3)C(=O)C=C(C)C4=O)CC2O)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1OC(=O)/C=C\CC(O)CC(O)CCCC(O)CCC(C)C(O)C(=O)C2(O)CC(O)CC(CC(O)CC(O)CC(O)CCCC(O)CCC1C)O2 view PM100117 O OH O O O O O OH O O O HO O HO OH O O OH OH HO HO O OH OH OH OH OH OH O
concanamycin A 12 0.6 0.44 0.63 1.0 6-Ring:1/1 MIBiG Source C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)C/C(C)=C\C=C/[C@@H]2OC)C[C@@H](O)[C@@H]1C view concanamycin A O OH OH O O O OH OH O OH
rimocidin 13 0.6 0.46 0.6 1.0 6-Ring:1/1 MIBiG Source CCC[C@@H]1C/C=C\C=C/C=C\C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)CCCC(=O)C[C@@H](O)[C@H](CC)C(=O)O1)C[C@H](O)[C@H]2C(=O)O view rimocidin O O OH H2N OH O OH OH O OH O O HO O HO H
filipin 14 0.58 0.6 0.71 0.0 6-Ring:0/1 MIBiG Source CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C\C=C/C=C\C=C/C=C(/C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O view filipin OH O O HO OH OH OH OH OH OH HO
oligomycin 15 0.58 0.46 0.65 0.67 6-Ring:2/1 MIBiG Source CC[C@@H]1/C=C\C=C/C[C@H](C)[C@@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)/C=C\C(=O)O[C@H]2[C@@H](C)[C@@H](CC1)O[C@@]1(CC[C@@H](C)[C@@H](C[C@H](C)O)O1)[C@@H]2C view oligomycin HO HO O HO O OH O O O OH O H H H
sanglifehrin A 16 0.58 0.53 0.51 1.0 6-Ring:1/1 MIBiG Source CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)[C@@H](C)CC/C=C/C=C(\C)[C@@H]1C/C=C\C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3cccc(O)c3)C(=O)N3CCC[C@H](N3)C(=O)O1)[C@H](C)[C@H](O)[C@@H]2C view sanglifehrin A NH O O OH OH OH O O NH O NH OH O N NH O O OH H
meridamycin 17 0.58 0.55 0.5 1.0 6-Ring:1/1 MIBiG Source CC/C1=C/C[C@@H](/C(C)=C/[C@@H](C)[C@@H](C)O)OC(=O)C2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](O)[C@H](C)[C@@H](O)C[C@@H](O)C[C@H](O)/C(C)=C\[C@@H](C)CC(C)[C@@H]1O view meridamycin OH O O N O O OH O HO HO HO OH OH H
Etnangien 18 0.54 0.5 0.71 0.0 6-Ring:0/1 MIBiG Source COC1C(C)C(O)CC(=O)OC(C(C)C(O)/C=C(C)/C=C/C=C/C=C/C=C/C=C/CC(O)/C=C(\C)CCC(=O)O)CC(O)CCCC(O)C/C=C\C=C/CC(C)C(O)C1C view Etnangien O OH O O OH OH O HO HO OH OH
candicidin 19 0.54 0.55 0.66 0.0 6-Ring:0/1 MIBiG Source CC1/C=C\C=C/C=C\C=C/C=C\C=C/C=C\C(OC2OC(C)C(O)C(N)C2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1 view candicidin O O OH H2N HO HO O OH HO O OH OH OH O O O O OH O NH2
dephosphonocalyculin A 20 0.54 0.47 0.48 1.0 6-Ring:1/1 MIBiG Source [C-]#[N+]/C=C(C)\C=C\C=C(C)\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](OC)[C@H]1OC2(C[C@@H](O)[C@H](C)[C@H](C/C=C/c3coc([C@@H](C)CCNC(=O)[C@@H](O)[C@@H](O)[C@H](COC)N(C)C)n3)O2)C(C)(C)[C@H]1O view dephosphonocalyculin A C- N+ OH OH O O OH O NH O OH OH O N N O OH
menaquinone 21 0.53 0.44 0.73 0.0 6-Ring:0/1 MIBiG Source CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O view menaquinone O O
calyculin A 22 0.53 0.46 0.46 1.0 6-Ring:1/1 MIBiG Source COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C\C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C view calyculin A O HO OH O NH N O OH O OH HO N O O P O HO OH O N
phosphocalyculin A 23 0.52 0.45 0.45 1.0 6-Ring:1/1 MIBiG Source [C-]#[N+]/C=C(C)\C=C\C=C(C)\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](OC)[C@H]1OC2(C[C@@H](O)[C@H](C)[C@H](C/C=C/c3coc([C@@H](C)CCNC(=O)[C@@H](O)[C@@H](O)[C@H](COC)N(C)C)n3)O2)C(C)(C)[C@H]1OP(=O)(O)OP(=O)(O)O view phosphocalyculin A C- N+ OH OH O O OH O NH O OH OH O N N O O P O HO O P O OH OH
macrobrevin 24 0.5 0.49 0.64 0.0 6-Ring:0/1 MIBiG Source CCC(C)C(O)/C=C/C(C)=C/C=C/C(C)CC(C)C1CC(O)C(C)/C=C\C=C/C(C)C/C=C(/C)C(O)/C=C\CC(O)C(C)/C=C\C(=O)O1 view macrobrevin OH OH HO OH O O
FD-891 25 0.48 0.44 0.63 0.0 6-Ring:0/1 MIBiG Source CO[C@@H](C)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)CCC(C)[C@@H]1C/C=C\C=C/CC(O)C2O[C@H]2[C@@H](O)[C@H](C)/C=C(C)\C=C(\C)C(=O)O1 view FD-891 O OH OH HO O HO O O H
naphthomycin 26 0.48 0.46 0.61 0.0 6-Ring:0/1 MIBiG Source C/C1=C/C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C(/C)C(=O)c2c(O)c(C)cc3c2C(=O)C(Cl)=C(NC(=O)/C(C)=C\C=C/C=C\[C@H](C)[C@@H](O)CC1=O)C3=O view naphthomycin OH OH O OH O Cl NH O HO O O H H H H H H
ECO-02301 27 0.48 0.51 0.57 0.0 6-Ring:0/1 MIBiG Source CC(/C=C/CC/C=C/C=C/C=C/C=C/C(=O)NC1=C(O)CCC1=O)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/CC(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(C)C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CCCN view ECO-02301 O NH OH O OH OH O O OH OH OH O HO HO HO HO HO HO HO HO HO H2N
chaxamycin B 28 0.47 0.44 0.61 0.0 6-Ring:0/1 MIBiG Source CC1=C2NC(=O)/C=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(/C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O view chaxamycin B NH O HO HO HO OH O OH O O H H H H H H H H H
Elansolid A1 29 0.47 0.45 0.6 0.0 6-Ring:0/1 MIBiG Source COC(c1ccc(O)cc1)C1C(/C=C\C=C\C=C/C(O)C(C)C(O)C/C=C(C)/C=C/C(=O)O)C(C)=CC2C1C(C)(C)C[C@]2(C)O view Elansolid A1 O OH HO OH O OH OH
phenalamide 30 0.43 0.48 0.5 0.0 6-Ring:0/1 MIBiG Source CC(/C=C/C=C/C=C/C=C(\C)C(=O)NC(C)CO)=C\C(C)C(O)/C(C)=C/C(C)CCc1ccccc1 view phenalamide O NH HO OH
patellazole 31 0.43 0.47 0.5 0.0 6-Ring:0/1 MIBiG Source CCC(C)OC(=O)C1(C)CCC(C)CC(O)C(C)C(=O)C(C)/C=C\CC(C)C(O)C(O)C(OC)/C(C)=C\C=C/C(C)C(C(C)(O)/C=C(/C)Cc2csc(C3(C)OC3C)n2)OC1=O view patellazole O O HO O OH OH O OH S O N O O
phormidolide 32 0.41 0.44 0.49 0.0 6-Ring:0/1 MIBiG Source C=C1/C=C(/C)C[C@H]2C[C@@H](OC(=O)/C=C(C)\C=C/C[C@@H](O)C1)[C@@](C)([C@H](O)/C=C(\C)C[C@@H](O)C(C)(C)[C@@H](O)C[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](CC(=C)/C(=C\Br)OC)OC(=O)CCCCCCCCCCCCCCC)O2 view phormidolide O O OH HO OH OH OH OH Br O O O O H H
thailandamide B 33 0.41 0.48 0.46 0.0 6-Ring:0/1 MIBiG Source CO[C@H](/C(C)=C/C=C/C=C(C)/C=C/C[C@H](O)CC(=O)/C=C\C=C(C)\C=C\[C@@H](C)NC(=O)[C@H](C)C/C=C/C[C@@H](O)Cc1ccc(O)cc1)[C@@H](C)C(=O)O view thailandamide B O OH O NH O HO HO O OH
thailandamide A 34 0.41 0.48 0.46 0.0 6-Ring:0/1 MIBiG Source CO[C@H](/C(C)=C/C=C/C=C(C)/C=C/C[C@H](O)CC(=O)/C=C/C=C(C)/C=C/[C@@H](C)NC(=O)[C@H](C)C/C=C/C[C@@H](O)Cc1ccc(O)cc1)[C@@H](C)C(=O)O view thailandamide A O OH O NH O HO OH O OH
thailandamide lactone 35 0.39 0.44 0.45 0.0 6-Ring:0/1 MIBiG Source CO[C@H]1[C@@H](C)C(=O)O[C@@]1(C)/C=C/C=C/C(C)=C/C=C/C(O)=C/C(=O)/C=C/C=C(C)/C=C/[C@@H](C)NC(=O)[C@H](C)C/C=C/C[C@@H](O)Cc1ccc(O)cc1 view thailandamide lactone O O O OH O NH O HO OH
Thuggacin A 36 0.39 0.44 0.45 0.0 6-Ring:0/1 MIBiG Source C/C=C(C)/C=C(\C)C(O)C(C)[C@@H](O)[C@H](O)[C@@H]1C/C=C\C=C/[C@@H](O)C[C@H](O)[C@@H](C)c2nc(cs2)/C=C(/CCCCCC)C(=O)O1 view Thuggacin A OH OH OH OH OH N S O O
mycolactone 37 0.39 0.48 0.42 0.0 6-Ring:0/1 MIBiG Source C/C1=C/C[C@H]([C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O)OC(=O)CCC[C@H](OC(=O)/C=C/C(C)=C/C(C)=C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O)[C@@H](C)C1 view mycolactone OH OH O O O O OH OH OH
elaiophylin 38 0.39 0.44 0.29 0.67 6-Ring:2/1 MIBiG Source CC[C@@H]1[C@@H](C)O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C\C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C\C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1 view elaiophylin O OH OH O O OH HO O HO OH O O O O O OH OH O
echinocandin B 39 0.32 0.5 0.26 0.0 6-Ring:0/1 MIBiG Source CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O view echinocandin B O NH OH OH NH O OH N O OH NH O HO OH HO NH O OH N O OH NH O H H
microcystin 40 0.3 0.44 0.27 0.0 6-Ring:0/1 MIBiG Source C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C view microcystin O NH O NH O NH O OH O NH N NH2 H2N O NH O O NH O HO O N
microcystin 41 0.3 0.44 0.27 0.0 6-Ring:0/1 MIBiG Source C=C1C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C view microcystin O NH O NH O NH O OH O NH N NH2 H2N O NH O O NH O HO O N
tubulysin D 42 0.3 0.44 0.27 0.0 6-Ring:0/1 MIBiG Source CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C view tubulysin D NH O N O N O O O O N O NH O OH S
Echinocandin B 43 0.3 0.47 0.24 0.0 6-Ring:0/1 MIBiG Source CCCCCCCCCCCCCCCC(=O)NC1CC(O)C(OCCCN)NC(=O)C2C(O)C(C)CN2C(=O)C(C(C)O)NC(=O)C(C(O)C(O)c2ccc(O)cc2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC1=O view Echinocandin B O NH OH O NH2 NH O OH N O OH NH O OH OH HO NH O OH N O HO NH O
Aeruginoside 126B 44 0.29 0.45 0.25 0.0 6-Ring:0/1 MIBiG Source CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H](C(=O)NCCCCNC(=N)N)C[C@@H]2CC[C@@H](OC3OCC(O)C(O)C3O)C[C@@H]21 view Aeruginoside 126B NH O OH O N O NH NH NH H2N O O OH OH OH H H
Aeruginoside 126A 45 0.29 0.45 0.24 0.0 6-Ring:0/1 MIBiG Source CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H](C(=O)NCCC2=CCN(C(=N)N)C2)C[C@@H]2CC[C@@H](OC3OCC(O)C(O)C3O)C[C@@H]21 view Aeruginoside 126A NH O OH O N O NH N HN NH2 O O OH OH OH H H
pneumocandin B0 46 0.29 0.49 0.22 0.0 6-Ring:0/1 MIBiG Source CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O view pneumocandin B0 O NH OH OH NH O OH N O OH H2N O NH O OH OH HO NH O OH N O OH NH O H H
pneumocandin A0 47 0.29 0.49 0.22 0.0 6-Ring:0/1 MIBiG Source CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H](C(O)[C@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O view pneumocandin A0 O NH OH OH NH O OH N O OH H2N O NH O OH OH HO NH O OH N O OH NH O H H
cyanopeptolin 48 0.27 0.44 0.21 0.0 6-Ring:0/1 MIBiG Source CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](O)COS(=O)(=O)O)[C@@H](C)OC1=O view cyanopeptolin NH O N O N O HO NH O N NH2 NH2 NH O NH O OH O S O O OH O O H
patellin 6 49 0.27 0.45 0.2 0.0 6-Ring:0/1 MIBiG Source C=CC(C)(C)O[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)OC(C)(C)C=C)NC(=O)[C@@H]2CSC(=N2)[C@H](C(C)C)NC1=O view patellin 6 O NH O N O NH O N O NH O O NH O S N NH O H H H

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