SeMPI 2.0

Cluster scaffolds:

NH2 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
metatricycloene 8 0.54 0.5 0.71 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source NC(=O)/C=C/C=C/C1C=CC2C=CC3OC(/C=C/C=C/C=C/C(=O)O)C1C23 view metatricycloene NH2 O O O HO
heronamide C 0 0.59 0.55 0.77 0.0 Glyco:0/3 * NO2:0/1 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
isorenieratene 1 0.59 0.55 0.76 0.0 Glyco:0/3 * NO2:0/1 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
Elansolid A1 2 0.58 0.53 0.77 0.0 Glyco:0/3 * NO2:0/1 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
BE-14106 3 0.58 0.55 0.75 0.0 Glyco:0/3 * NO2:0/1 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
xanthomonadin 4 0.56 0.52 0.73 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source COc1cc(/C(Br)=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)OCC(C)C)ccc1Br view xanthomonadin O Br O O Br
beta-carotein 5 0.55 0.47 0.75 0.0 Glyco:0/3 * NO2:0/1 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
Spirangien A1 6 0.54 0.44 0.74 0.0 Glyco:0/3 * NO2:0/1 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
astaxanthin 7 0.54 0.48 0.73 0.0 Glyco:0/3 * NO2:0/1 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
hitachimycin 9 0.54 0.51 0.69 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CO[C@H]1C[C@@H]2/C=C(C)\C=C/C=C\C(=O)N[C@@H](c3ccccc3)C/C=C\CC[C@H](O)CC(=O)C2=C1O view hitachimycin O O NH OH O OH H
APE Ec 10 0.53 0.48 0.71 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source COC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/c1ccc(O)c(C)c1 view APE Ec O O OH
phenalamide 11 0.53 0.66 0.56 0.0 Glyco:0/3 * NO2:0/1 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 D 12 0.52 0.42 0.72 0.0 Glyco:0/3 * NO2:0/1 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
APE Vf 13 0.52 0.47 0.69 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source COC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/c1cc(C)c(O)c(C)c1 view APE Vf O O OH
Soraphen 14 0.5 0.44 0.66 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source *[C@@H]1/C=C\C(C)[C@@H]2O[C@@](O)([C@H](C)C(=O)O[C@H](c3ccccc3)CCCC[C@@H]1*)[C@H](*)[C@@H](O)[C@@H]2C view Soraphen * O OH O O * * OH H
myxalamid 15 0.5 0.54 0.6 0.0 Glyco:0/3 * NO2:0/1 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
naphthomycin 16 0.49 0.42 0.66 0.0 Glyco:0/3 * NO2:0/1 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
heronamide B 17 0.49 0.45 0.64 0.0 Glyco:0/3 * NO2:0/1 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
flexirubin 18 0.49 0.46 0.63 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CCCCCCCCCCCCc1c(O)cc(C)cc1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/c1ccc(O)c(C)c1 view flexirubin HO O O OH
bongkrekic acid 19 0.48 0.44 0.64 0.0 Glyco:0/3 * NO2:0/1 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
macrobrevin 20 0.48 0.42 0.64 0.0 Glyco:0/3 * NO2:0/1 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
isobongkrekic acid 21 0.48 0.46 0.61 0.0 Glyco:0/3 * NO2:0/1 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
heronamide E 22 0.48 0.46 0.61 0.0 Glyco:0/3 * NO2:0/1 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
thailandamide B 23 0.48 0.55 0.55 0.0 Glyco:0/3 * NO2:0/1 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 24 0.48 0.55 0.55 0.0 Glyco:0/3 * NO2:0/1 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
azaspirene 25 0.47 0.46 0.6 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CC/C=C/C=C/C1=C(C)C(=O)C2(O1)C(=O)N[C@@](O)(Cc1ccccc1)[C@@H]2O view azaspirene O O O NH OH OH
Etnangien 26 0.46 0.43 0.6 0.0 Glyco:0/3 * NO2:0/1 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
alpha-lipomycin 27 0.46 0.47 0.47 0.4 Glyco:1/3 * NO2:0/1 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
enacyloxin 28 0.45 0.43 0.58 0.0 Glyco:0/3 * NO2:0/1 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
Dawenol 29 0.45 0.53 0.5 0.0 Glyco:0/3 * NO2:0/1 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
cytochalasin E 30 0.44 0.44 0.54 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source C[C@H]1C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23OC(=O)O/C=C\[C@@](C)(O)C1=O view cytochalasin E O NH O O O O OH O H H H
zeaxanthin 31 0.44 0.48 0.53 0.0 Glyco:0/3 * NO2:0/1 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
cytochalasin K 32 0.44 0.47 0.53 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)O/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@H]3[C@@H]1O view cytochalasin K NH O O O O HO O HO H H
thailandamide lactone 33 0.43 0.54 0.46 0.0 Glyco:0/3 * NO2:0/1 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
crocacin 34 0.42 0.47 0.48 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source COC(=O)CNC(=O)/C=C\C/C=C\NC(=O)/C=C(C)/C=C/[C@H](C)[C@H](OC)[C@H](C)[C@H](/C=C/c1ccccc1)OC view crocacin O O NH O NH O O O
bacillaene 35 0.42 0.53 0.44 0.0 Glyco:0/3 * NO2:0/1 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
citreoviridin 36 0.39 0.42 0.46 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source COc1cc(=O)oc(/C=C/C=C/C=C/C(C)=C/[C@]2(C)O[C@H](C)[C@](C)(O)[C@H]2O)c1C view citreoviridin O O O O OH OH
fumagillin 37 0.39 0.49 0.41 0.0 Glyco:0/3 * NO2:0/1 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
Chivosazol 38 0.39 0.43 0.35 0.4 Glyco:1/3 * NO2:0/1 MIBiG Source COC1CC(O)/C=C\C=C/C=C\C(C)C(C(C)C(O)CC(C)O)OC(=O)/C=C\C=C/C=C\C(C)=C/C(C)C(OC2O[C@H](C)[C@@H](O)[C@H](OC)[C@H]2OC)/C=C\C=C/c2coc(n2)C1C view Chivosazol O OH OH OH O O O O OH O O O N
colabomycin E 39 0.36 0.42 0.4 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source C/C=C/C=C\C=C\C=C\C=C\C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)C2OC2C1=O view colabomycin E O NH OH O NH HO O O O
AK-toxin 40 0.36 0.53 0.33 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CC(=O)NC(C(=O)OC(/C=C/C=C\C=C\C(=O)O)C1(C)CO1)C(C)c1ccccc1 view AK-toxin O NH O O O HO O
Hapalosin 41 0.34 0.43 0.36 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CCCCCCC[C@H]1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C view Hapalosin O O OH N O O O
asukamycin 42 0.33 0.41 0.35 0.0 Glyco:0/3 * NO2:0/1 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
oxazolomycin 43 0.33 0.42 0.34 0.0 Glyco:0/3 * NO2:0/1 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
AF-toxin 44 0.33 0.45 0.33 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CCC(C)C(OC(=O)C(O)C(C)(C)O)C(=O)OC(/C=C/C=C/C=C/C(=O)O)C1(C)CO1 view AF-toxin O O OH OH O O O OH O
andrimid 45 0.32 0.48 0.27 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source C/C=C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C)C(C)C)c1ccccc1 view andrimid O NH O NH O O NH O
haliamide 46 0.31 0.45 0.28 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide NH O
Rhabdopeptide 1 47 0.28 0.43 0.23 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CN[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C view Rhabdopeptide 1 NH O N O NH O N O NH
Rhabdopeptide 2 48 0.28 0.43 0.23 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CN[C@@H](C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C(=O)N(C)[C@@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C view Rhabdopeptide 2 NH O N O N O N O NH
vulnibactin 49 0.25 0.42 0.18 0.0 Glyco:0/3 * NO2:0/1 MIBiG Source CC1O/C(=C2/C=CC=CC2=O)NC1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@H]1N/C(=C2\C=CC=CC2=O)O[C@@H]1C view vulnibactin O O NH O NH N NH O OH OH O NH O O

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