SeMPI 2.0

Cluster scaffolds:

NH2 O OH

2

H2N

3

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
isorenieratene 0 0.74 0.57 0.81 1.0 Non detected. 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
flexirubin 1 0.71 0.47 0.82 1.0 Non detected. 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
thailandamide A 2 0.7 0.5 0.77 1.0 Non detected. 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 3 0.7 0.5 0.77 1.0 Non detected. 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
heronamide C 4 0.69 0.51 0.75 1.0 Non detected. 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
beta-carotein 5 0.68 0.44 0.77 1.0 Non detected. 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
BE-14106 6 0.68 0.49 0.74 1.0 Non detected. 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
phenalamide 7 0.68 0.57 0.69 1.0 Non detected. 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
xanthomonadin 8 0.67 0.45 0.75 1.0 Non detected. 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
zeaxanthin 9 0.66 0.44 0.75 1.0 Non detected. 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 10 0.66 0.44 0.73 1.0 Non detected. 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
thailandamide lactone 11 0.66 0.5 0.69 1.0 Non detected. 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
Elansolid A1 12 0.64 0.47 0.67 1.0 Non detected. 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
Xenortide A 13 0.64 0.51 0.64 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
hitachimycin 14 0.63 0.44 0.68 1.0 Non detected. 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
bacillaene 15 0.63 0.48 0.65 1.0 Non detected. 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
Xenortide C 16 0.63 0.51 0.62 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
Dawenol 17 0.62 0.45 0.66 1.0 Non detected. 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
APE Ec 18 0.61 0.41 0.67 1.0 Non detected. 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
Xenortide B 19 0.61 0.43 0.64 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
communesin C 20 0.6 0.41 0.65 1.0 Non detected. MIBiG Source C/C=C/C=C/C(=O)N1CC[C@@]23c4ccccc4N[C@@H]4Nc5cccc6c5[C@@]42CCN([C@@H]6[C@H]2OC2(C)C)[C@@H]13 view communesin C O N NH NH N O H H
isobongkrekic acid 21 0.6 0.42 0.64 1.0 Non detected. 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
alpha-lipomycin 22 0.6 0.42 0.64 1.0 Non detected. 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
communesin B 23 0.6 0.41 0.64 1.0 Non detected. MIBiG Source C/C=C/C=C/C(=O)N1CC[C@@]23c4ccccc4N[C@@H]4N(C)c5cccc6c5[C@@]42CCN([C@@H]6[C@H]2OC2(C)C)[C@@H]13 view communesin B O N NH N N O H H
communesin D communesin E 24 0.6 0.43 0.63 1.0 Non detected. MIBiG Source C/C=C/C=C/C(=O)N1CC[C@@]23c4ccccc4N[C@@H]4N(C=O)c5cccc6c5[C@@]42CCN([C@@H]6[C@H]2OC2(C)C)[C@@H]13 view communesin D communesin E O N NH N O N O H H
Sevadicin 25 0.6 0.42 0.63 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
metatricycloene 26 0.59 0.41 0.63 1.0 Non detected. 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
haliamide 27 0.59 0.41 0.63 1.0 Non detected. MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide NH O
Xenortide D 28 0.59 0.42 0.62 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
difficidin 29 0.59 0.41 0.62 1.0 Non detected. 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
crocacin 30 0.59 0.42 0.61 1.0 Non detected. 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
myxalamid 31 0.59 0.44 0.6 1.0 Non detected. 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
AK-toxin 32 0.59 0.46 0.59 1.0 Non detected. 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
nannocystin a 33 0.58 0.41 0.6 1.0 Non detected. MIBiG Source CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@@H](C(C)(C)O)C(=O)O[C@H](c2ccccc2)[C@H](C)/C=C\C=C(\C)[C@H](OC)C[C@@H]2O[C@@]2(C)C(=O)N1C view nannocystin a O NH Cl HO Cl O NH OH O O O O O N H
cryptophyicin 1 34 0.57 0.41 0.59 1.0 Non detected. MIBiG Source COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1Cl view cryptophyicin 1 O NH O O O O O O NH O Cl
fumagillin 35 0.57 0.43 0.57 1.0 Non detected. 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
andrimid 36 0.57 0.43 0.57 1.0 Non detected. 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
Ambactin 37 0.54 0.46 0.48 1.0 Non detected. MIBiG Source CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC1=O view Ambactin NH O NH O NH2 O NH O OH NH O NH2 NH O NH O
azaspirene 38 0.53 0.42 0.49 1.0 Non detected. 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
beauvericin 39 0.52 0.44 0.46 1.0 Non detected. MIBiG Source CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O view beauvericin O O N O O O N O O O N O
nostamide A 40 0.52 0.44 0.46 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
anabaenopeptin 41 0.51 0.42 0.46 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
anabaenopeptin NZ 857 42 0.51 0.41 0.46 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
pacidamycin 5 43 0.51 0.43 0.45 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
virginiamycin 44 0.5 0.41 0.45 1.0 Non detected. MIBiG Source CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C1=O view virginiamycin NH O NH O N HO O O NH O O N O N O N O
pacidamycin 2 45 0.5 0.42 0.44 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 7 46 0.5 0.42 0.44 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
mureidomycin A 47 0.5 0.41 0.44 1.0 Non detected. MIBiG Source CSCC[C@H](NC(=O)NC(Cc1cccc(O)c1)C(=O)O)C(=O)N(/C=C1\CC(O)C(n2ccc(=O)[nH]c2=O)O1)C(=O)C(N)C(C)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1 view mureidomycin A S NH O NH OH O HO O N HO N O NH O O O NH2 N O NH2 OH
Rhabdopeptide 1 48 0.49 0.41 0.43 1.0 Non detected. 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 49 0.49 0.41 0.43 1.0 Non detected. 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

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