SeMPI 2.0

Cluster scaffolds:

OH

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
Marneral 18 0.51 0.46 0.67 0.0 Glyco:0/1 MIBiG Source CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@]1(C)[C@H](CCC=O)C(=C(C)C)CC[C@H]1C view Marneral O
tirucalla 14 0.52 0.44 0.72 0.0 Glyco:0/1 MIBiG Source CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C view tirucalla HO H H
Aurafuron A 15 0.52 0.48 0.67 0.0 Glyco:0/1 MIBiG Source CC1=C(CC(O)/C=C\C=C\C(C)C(O)/C(C)=C/CC(C)C)OC(C)(O)C1=O view Aurafuron A OH HO O OH O
naphthomycin 16 0.51 0.44 0.69 0.0 Glyco: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
bongkrekic acid 17 0.51 0.44 0.69 0.0 Glyco:0/1 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
alpha-lipomycin 0 0.65 0.5 0.67 1.0 Glyco:1/1 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
myxalamid 1 0.58 0.61 0.7 0.0 Glyco:0/1 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
Thalianol 2 0.56 0.46 0.78 0.0 Glyco:0/1 MIBiG Source CC(C)=CCC/C(C)=C/CC[C@@H](C)[C@@]1(C)CCC2=C1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C view Thalianol OH H
phenalamide 3 0.56 0.54 0.71 0.0 Glyco: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
heronamide E 4 0.56 0.55 0.7 0.0 Glyco:0/1 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
Dawenol 5 0.56 0.72 0.58 0.0 Glyco:0/1 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
E-837 6 0.55 0.47 0.74 0.0 Glyco:0/1 MIBiG Source C/C=C(\C)C(O)C(C)/C=C/C=C(\C)CCC(O)CC1=C(C)C(=O)C(C)(O)O1 view E-837 OH OH O OH O
fusarin 7 0.55 0.57 0.67 0.0 Glyco:0/1 MIBiG Source C/C=C(C)\C=C(C)\C=C(C)\C=C\C=C(/C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O view fusarin O O HO OH NH O H
vicenistatin 8 0.55 0.48 0.5 1.0 Glyco:1/1 MIBiG Source CN[C@H]1[C@@H](O)C[C@H](O[C@H]2C/C=C(/C)C/C(C)=C\C=C/CC[C@H](C)CNC(=O)/C=C\C=C/[C@@H]2C)O[C@@H]1C view vicenistatin NH OH O NH O O
isobongkrekic acid 9 0.54 0.49 0.71 0.0 Glyco:0/1 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
E-975 10 0.53 0.48 0.71 0.0 Glyco:0/1 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
E-492 11 0.53 0.46 0.71 0.0 Glyco:0/1 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
Elansolid A1 12 0.53 0.47 0.7 0.0 Glyco: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
heronamide D 13 0.53 0.51 0.67 0.0 Glyco:0/1 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
difficidin 19 0.51 0.48 0.66 0.0 Glyco:0/1 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
heronamide B 20 0.51 0.53 0.63 0.0 Glyco:0/1 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
macrobrevin 21 0.51 0.51 0.63 0.0 Glyco: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
BE-14106 22 0.51 0.62 0.56 0.0 Glyco:0/1 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
heronamide C 23 0.51 0.61 0.56 0.0 Glyco:0/1 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
macrolactin 1b 24 0.51 0.43 0.45 1.0 Glyco:1/1 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 25 0.51 0.43 0.45 1.0 Glyco:1/1 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
Cmc-thuggacin B 26 0.49 0.45 0.65 0.0 Glyco:0/1 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 27 0.49 0.44 0.65 0.0 Glyco:0/1 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
lankacidin 28 0.49 0.47 0.63 0.0 Glyco:0/1 MIBiG Source CC(=O)C(=O)N[C@@H]1/C=C(C)\C=C/[C@@H](O)C/C=C(C)\C=C/[C@@H](O)C[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C view lankacidin O O NH OH OH O O O H H H H H
Thuggacin A 29 0.48 0.44 0.62 0.0 Glyco: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
heronamide A 30 0.48 0.48 0.6 0.0 Glyco:0/1 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
bacillaene 31 0.48 0.61 0.5 0.0 Glyco:0/1 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
beta-carotein 32 0.48 0.62 0.49 0.0 Glyco:0/1 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
zeaxanthin 33 0.48 0.63 0.48 0.0 Glyco:0/1 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
filipin 34 0.47 0.45 0.6 0.0 Glyco: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
mycolactone 35 0.47 0.5 0.57 0.0 Glyco: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
astaxanthin 36 0.47 0.62 0.47 0.0 Glyco:0/1 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
kirromycin 37 0.46 0.44 0.59 0.0 Glyco:0/1 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
Spirangien A1 38 0.46 0.43 0.59 0.0 Glyco:0/1 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
corallopyronin 39 0.46 0.5 0.55 0.0 Glyco:0/1 MIBiG Source C/C=C/C/C=C(\C)C(O)CC/C(C)=C/C=C(C)/C(O)=C1/C(=O)C=C([C@H](C)CC/C=C/NC(=O)OC)OC1=O view corallopyronin OH OH O NH O O O O
thailandamide lactone 40 0.46 0.51 0.54 0.0 Glyco: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
isorenieratene 41 0.46 0.55 0.51 0.0 Glyco:0/1 MIBiG Source CC(/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1c(C)ccc(C)c1C view isorenieratene
FD-891 42 0.45 0.46 0.56 0.0 Glyco: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
macrolactin 3a 43 0.44 0.47 0.52 0.0 Glyco:0/1 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
macrolactin 1a 44 0.44 0.47 0.52 0.0 Glyco:0/1 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
enacyloxin 45 0.44 0.48 0.51 0.0 Glyco:0/1 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
Pellasoren 46 0.41 0.5 0.45 0.0 Glyco:0/1 MIBiG Source CC/C=C(\OC)C(=O)N[C@@H](C)/C=C(C)/C=C(C)/C=C/C[C@H](C)[C@H]1OC(=O)[C@H](C)C[C@@H]1C view Pellasoren O O NH O O
thailandamide A 47 0.4 0.5 0.42 0.0 Glyco: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 B 48 0.4 0.5 0.42 0.0 Glyco: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
oxazolomycin 49 0.3 0.45 0.27 0.0 Glyco:0/1 MIBiG Source CO[C@@H](C[C@@H](C)C(O)/C=C/C=C/CNC(=O)C(C)(C)C(O)/C(C)=C\C=C/C=C/Cc1cnco1)[C@]1(O)[C@@H](C)C(=O)N(C)C12COC2=O view oxazolomycin O OH NH O OH N O OH O N O O

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