SeMPI 2.0

Cluster scaffolds:

OH OH OH 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
E-975 16 0.52 0.48 0.68 0.0 Glyco:0/3 MIBiG Source CC/C=C(\C)C(O)C(C)/C=C/C=C/CCC(O)CC1=C(C)C(=O)C(O)(C(C)O)O1 view E-975 OH OH O OH HO O
pimaricin 2 0.65 0.56 0.76 0.5 Glyco:1/3 MIBiG Source C[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)C[C@H]3O[C@@H]3/C=C\C(=O)O1)C[C@H](O)[C@H]2C(=O)O view pimaricin O O OH NH2 HO O OH OH O O O OH O OH H H H
nystatin A1 3 0.61 0.57 0.67 0.5 Glyco:1/3 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
E-492 17 0.52 0.47 0.68 0.0 Glyco:0/3 MIBiG Source C/C=C(\C)C(O)C(C)/C=C/C=C/CCC(O)CC1=C(C)C(=O)C(O)(C(C)O)O1 view E-492 OH OH O OH HO O
heronamide B 18 0.52 0.52 0.64 0.0 Glyco:0/3 MIBiG Source CCC/C=C/C=C/C[C@@H]1C[C@@H]2/C=C\C(C)=C/[C@@H]3C=C[C@H](O)[C@H](O)[C@H]3/C(C)=C\C=C/[C@H]2C(=O)N1 view heronamide B HO OH O NH H H H H
Borrelidin 19 0.51 0.46 0.68 0.0 Glyco:0/3 MIBiG Source C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)C/C=C\C=C(\C#N)[C@H](O)[C@@H](C)C[C@H](C)C1 view Borrelidin OH O O O HO N OH
Etnangien 10 0.55 0.57 0.68 0.0 Glyco:0/3 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
heronamide A 11 0.54 0.51 0.7 0.0 Glyco:0/3 MIBiG Source CCC/C=C/C=C/C[C@@H]1C[C@H](O)C2[C@@H]3/C(C)=C\[C@@H]4C=C[C@H](O)[C@H](O)[C@H]4/C(C)=C\C=C/[C@H]3C(=O)N21 view heronamide A OH OH OH O N H H H H
BE-14106 12 0.54 0.55 0.67 0.0 Glyco:0/3 MIBiG Source CCC/C=C/CC1C/C=C\C=C(C)/C=C\C=C/C(O)C(O)/C=C(C)\C=C/C=C\C(=O)N1 view BE-14106 OH OH O NH
filipin 0 0.71 0.7 0.89 0.0 Glyco:0/3 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
rimocidin 1 0.65 0.54 0.77 0.5 Glyco:1/3 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
heronamide C 13 0.54 0.57 0.65 0.0 Glyco:0/3 MIBiG Source CCC/C=C\C=C/C[C@H]1C/C=C\C=C(C)/C=C\C=C/[C@H](O)[C@H](O)/C=C(C)\C=C/C=C\C(=O)N1 view heronamide C OH OH O NH
Spirangien A1 14 0.53 0.5 0.69 0.0 Glyco:0/3 MIBiG Source C/C=C(\C)C[C@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@@]2(C[C@@H](OC)[C@H]1C)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)/C=C\C=C\C=C/C=C/C=C\[C@H](CC(=O)O)OC)[C@@H](C)C[C@@H]2O view Spirangien A1 OH O O O OH O HO O OH
alpha-lipomycin 15 0.53 0.52 0.54 0.5 Glyco:1/3 MIBiG Source CC(/C=C/C=C/C=C/C=C/C(=O)C1=C(O)C(CCC(=O)O)N(C)C1=O)=C\C(C)C(O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)C view alpha-lipomycin O OH O OH N O O OH OH O
Amphotericin B 4 0.6 0.55 0.67 0.5 Glyco:1/3 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
macrolactin 1a 5 0.59 0.58 0.74 0.0 Glyco:0/3 MIBiG Source C[C@@H]1CCC/C=C\C=C/[C@@H](O)C[C@@H](O)C/C=C\C=C/[C@H](O)C/C=C\C=C/C(=O)O1 view macrolactin 1a HO HO OH O O
macrolactin 1b 6 0.59 0.59 0.62 0.5 Glyco:1/3 MIBiG Source C[C@@H]1CCC/C=C\C=C/[C@H](O)C[C@@H](O)C/C=C\C=C/[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 view macrolactin 1b HO OH O O OH OH OH OH O O
macrolactin 1c 7 0.59 0.57 0.62 0.5 Glyco:1/3 MIBiG Source CC1CCC/C=C\C=C/C(OC2OC(CO)C(O)C(O)C2O)CC(O)C/C=C\C=C/C(O)C/C=C\C=C/C(=O)O1 view macrolactin 1c O O OH HO OH OH HO OH O O
macrolactin 3a 8 0.57 0.53 0.74 0.0 Glyco:0/3 MIBiG Source C[C@@H]1CCC/C=C\C=C/C(=O)C[C@@H](O)C/C=C\C=C/[C@@H](O)C/C=C\C=C/C(=O)O1 view macrolactin 3a O HO OH O O
candicidin 9 0.56 0.49 0.63 0.5 Glyco:1/3 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
Elansolid A1 20 0.51 0.49 0.66 0.0 Glyco:0/3 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 21 0.51 0.47 0.66 0.0 Glyco:0/3 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
FD-891 22 0.5 0.47 0.64 0.0 Glyco:0/3 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
Cmc-thuggacin B 23 0.5 0.5 0.63 0.0 Glyco:0/3 MIBiG Source C/C=C(C)/C=C(\C)CC(C)C1OC(=O)/C(C)=C\c2csc(n2)C(CO)C(O)CC(O)/C=C\C=C/CC(O)C1O view Cmc-thuggacin B O O S N HO HO HO OH OH
Cmc-thuggacin A 24 0.5 0.49 0.63 0.0 Glyco:0/3 MIBiG Source C/C=C(C)/C=C(\C)CC(C)C(O)C(O)C1C/C=C\C=C/C(O)CC(O)C(CO)c2nc(cs2)/C=C(/C)C(=O)O1 view Cmc-thuggacin A OH OH OH OH OH N S O O
heronamide E 25 0.5 0.51 0.62 0.0 Glyco:0/3 MIBiG Source C/C=C/C=C/C[C@@H]1C[C@@H]2/C=C\C(C)=C/[C@H]3C=C[C@@H](O)[C@@H](O)[C@@H]3/C(C)=C\C=C/[C@H]2C(=O)N1 view heronamide E HO OH O NH H H H H
heronamide D 26 0.49 0.5 0.61 0.0 Glyco:0/3 MIBiG Source C/C=C/C=C/CC1C[C@H](O)C2C3/C(C)=C\C4C=C[C@@H](O)[C@@H](O)C4/C(C)=C\C=C/C3C(=O)N12 view heronamide D OH OH OH O N
macrobrevin 27 0.49 0.51 0.6 0.0 Glyco:0/3 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
ECO-02301 28 0.49 0.47 0.51 0.5 Glyco:1/3 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
halstoctacosanolide 29 0.48 0.45 0.63 0.0 Glyco:0/3 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
fostriecin 30 0.48 0.45 0.62 0.0 Glyco:0/3 MIBiG Source C[C@@](O)(/C=C/[C@@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C\C=C/C=C/CO)OP(=O)(O)O view fostriecin OH O O OH HO O P O HO OH
difficidin 31 0.48 0.47 0.6 0.0 Glyco:0/3 MIBiG Source C=C/C=C(\C)CCC1C/C=C\C=C(\C)C(OP(=O)(O)O)CCC/C=C\C=C/C=C\CC(C)C(=C)CC(=O)O1 view difficidin O P O OH HO O O
Thuggacin A 32 0.48 0.5 0.58 0.0 Glyco:0/3 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
bongkrekic acid 33 0.47 0.45 0.6 0.0 Glyco:0/3 MIBiG Source COC(C/C=C\C=C\CC/C=C/CC(C)/C=C/C(=C\C(=O)O)CC(=O)O)/C(C)=C\C=C(/C)C(=O)O view bongkrekic acid O O HO O OH O OH
thailandamide A 34 0.46 0.49 0.55 0.0 Glyco:0/3 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 B 35 0.46 0.49 0.55 0.0 Glyco:0/3 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
myxalamid 36 0.46 0.51 0.53 0.0 Glyco:0/3 MIBiG Source CC(/C=C/C=C\C=C\C=C(/C)C(=O)N[C@@H](C)CO)=C\[C@@H](C)[C@@H](O)/C(C)=C/C(C)C view myxalamid O NH OH OH
non-acetylated open-chain sophorolipid 37 0.46 0.46 0.38 0.8 Glyco:2/3 MIBiG Source CC(CCCCCC/C=C\CCCCCCCC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O view non-acetylated open-chain sophorolipid O OH O O HO OH OH O O OH OH OH OH
enacyloxin 38 0.45 0.55 0.48 0.0 Glyco:0/3 MIBiG Source CC/C=C/[C@@H](OC(N)=O)[C@@H](Cl)[C@H](O)CC(=O)C(O)C(O)[C@H](C)/C(Cl)=C/C=C/C=C(C)/C=C/C=C/C(=O)O[C@@H]1C[C@@H](C(=O)O)CC[C@@H]1O view enacyloxin O NH2 O Cl OH O OH OH Cl O O O OH OH
xenolozoyenone 39 0.44 0.45 0.54 0.0 Glyco:0/3 MIBiG Source CCCCCC/C=C/C=C/C=C/C(O)=C1\C(=O)CN(O)C1=O view xenolozoyenone OH O N HO O
zeaxanthin 40 0.44 0.49 0.52 0.0 Glyco:0/3 MIBiG Source CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 view zeaxanthin HO OH
astaxanthin 41 0.43 0.45 0.53 0.0 Glyco:0/3 MIBiG Source CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O)CC2(C)C)C(C)(C)CC(O)C1=O view astaxanthin O HO OH O
beta-carotein 42 0.43 0.45 0.52 0.0 Glyco:0/3 MIBiG Source CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1 view beta-carotein
Dawenol 43 0.42 0.46 0.5 0.0 Glyco:0/3 MIBiG Source C/C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C(C)=C\C(C)C(O)C(C)C(C)OC(C)=O view Dawenol OH O O
mycolactone 44 0.42 0.47 0.49 0.0 Glyco:0/3 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
bacillaene 45 0.42 0.57 0.41 0.0 Glyco:0/3 MIBiG Source C/C(=C/C=C/C=C/C(C)C(=O)O)NC(=O)CC(O)/C(C)=C\C=C/C=C(C)/C=C/C=C\CCCNC(=O)C(O)CC(C)C view bacillaene O OH NH O OH NH O OH
isobongkrekic acid 46 0.41 0.47 0.47 0.0 Glyco:0/3 MIBiG Source CO[C@H](C/C=C\C=C\CC/C=C/C[C@H](C)/C=C/C(=C/C(=O)O)CC(=O)O)/C(C)=C\C=C(C)C view isobongkrekic acid O O HO O OH
kirromycin 47 0.4 0.45 0.46 0.0 Glyco:0/3 MIBiG Source C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(C)/C(O)=C3/C(=O)C=CNC3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C view kirromycin O OH O NH O O OH O NH O OH OH OH OH
fumagillin 48 0.4 0.45 0.46 0.0 Glyco:0/3 MIBiG Source CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CO2 view fumagillin O O O O O OH O
asukamycin 49 0.35 0.46 0.35 0.0 Glyco:0/3 MIBiG Source O=C(/C=C/C=C/C=C/C1CCCCC1)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O view asukamycin O NH OH O NH OH O O O H H

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