SeMPI 2.0

Cluster scaffolds:

O N O O O

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
FK520 17 0.61 0.51 0.59 1.0 Non detected. MIBiG Source CC[C@@H]1/C=C(/C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC view FK520 O O OH O O N O O OH O OH O O H H
corallopyronin 18 0.61 0.51 0.58 1.0 Non detected. 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
nemadectin 19 0.61 0.51 0.58 1.0 Non detected. MIBiG Source CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C4\CO[C@H]([C@@H]1O)[C@@]42O)OC1(C3)C[C@H](O)[C@H](C)[C@@H](/C(C)=C/C(C)C)O1 view nemadectin O O O HO HO O OH O H H H H
FK506 20 0.6 0.49 0.59 1.0 Non detected. MIBiG Source C=CC[C@@H]1/C=C(/C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC view FK506 O O OH O O N O O OH O OH O O H H
lipstatin 21 0.6 0.49 0.58 1.0 Non detected. MIBiG Source CCCCC/C=C/C/C=C/C[C@@H](CC1OC(=O)C1CCCCCC)OC(=O)[C@@H](NC=O)C(C)CC view lipstatin O O O O NH O
Jamaicamide 46 0.54 0.51 0.45 1.0 Non detected. MIBiG Source CO/C(=C/C(=O)N1C(=O)C=C[C@@H]1C)CCNC(=O)CC/C=C/C(C)CC/C(=C/Cl)CCCC#CBr view Jamaicamide O O N O NH O Cl Br
jamaicamide c 47 0.54 0.53 0.44 1.0 Non detected. MIBiG Source C=CCCC/C(=C\Cl)CCC(C)/C=C/CCC(=O)NCC/C(=C\C(=O)N1C(=O)C=C[C@@H]1C)OC view jamaicamide c Cl O NH O N O O
Rakicidin A 48 0.53 0.5 0.44 1.0 Non detected. MIBiG Source C=C1/C=C\C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)OC([C@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 view Rakicidin A O N O NH HO NH2 O O O O NH
tautomycin 22 0.6 0.48 0.58 1.0 Non detected. MIBiG Source CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@@]2(CC[C@@H]1C)CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C view tautomycin O OH O OH O O O O O HO O O O
ansatrienin (mycotrienin) 23 0.6 0.51 0.57 1.0 Non detected. MIBiG Source COC1/C=C\C=C/C=C\CC(OC(=O)[C@@H](C)NC(=O)C2CCCCC2)C(C)C(O)/C(C)=C\CCC2=CC(=O)C=C(NC(=O)C1)C2=O view ansatrienin (mycotrienin) O O O NH O HO O NH O O
ankaflavin 24 0.59 0.49 0.57 1.0 Non detected. MIBiG Source C/C=C/C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H](C(=O)CCCCCCC)[C@H]1C2 view ankaflavin O O O O O H
cremimycin 25 0.59 0.5 0.56 1.0 Non detected. MIBiG Source CCCCCCC1CC(=O)CCCC(O)CC(=O)C2=C(O)C(OC3CC(OC)C(O)C(C)O3)CC2/C=C(C)\C=C/C=C\C(=O)N1 view cremimycin O OH O OH O O HO O O NH
difficidin 26 0.58 0.48 0.55 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
halstoctacosanolide 27 0.58 0.5 0.54 1.0 Non detected. 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
yanuthone D 16 0.61 0.5 0.6 1.0 Non detected. MIBiG Source CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1C(=O)C(COC(=O)CC(C)(O)CC(=O)O)=CC2=O view yanuthone D O O O O HO O OH O H
maklamicin 0 0.68 0.48 0.75 1.0 Non detected. MIBiG Source C[C@H]1CC[C@@H]2[C@H](C=C[C@H]3[C@H](C)/C=C\C[C@]4(C)C=C(CO)[C@H](C[C@@H](C)O)C[C@]45OC(=O)/C(=C(\O)[C@@]23C)C5=O)C1 view maklamicin OH OH O O OH O H H H
Thalianol 1 0.68 0.52 0.73 1.0 Non detected. 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
Bafilomycin B1 2 0.66 0.48 0.71 1.0 Non detected. MIBiG Source CO/C1=C/C(C)=C\[C@@H](C)[C@@H](O)[C@H](C)C/C(C)=C\C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O view Bafilomycin B1 O HO O OH HO OH O O O
tirucalla 3 0.66 0.51 0.69 1.0 Non detected. 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
JBIR-100 4 0.64 0.48 0.68 1.0 Non detected. MIBiG Source C/C1=C/C(C)C(O)C(C)C/C(C)=C\C=C/CC(C(C)C(O)C(C)C2(O)CC(OC(=O)/C=C/C(=O)O)C(C)C(C(C)C)O2)OC(=O)\C(C)=C/1 view JBIR-100 HO OH HO O O O OH O O O
8,9-dihydro-LTM 5 0.64 0.48 0.67 1.0 Non detected. MIBiG Source C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C\CC/C=C\CC[C@@H]1C view 8,9-dihydro-LTM O OH O NH O O O
Dawenol 6 0.64 0.49 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
myxovirescin 7 0.64 0.54 0.63 1.0 Non detected. MIBiG Source CCC[C@@H]1OC(=O)[C@@H](C)C[C@H](C)CCCCC(=O)CCC[C@@H](CC)/C=C\C=C(\COC)CC[C@@H](O)[C@@H](O)C[C@H](O)CNC1=O view myxovirescin O O O O OH OH OH NH O
Marneral 8 0.64 0.55 0.62 1.0 Non detected. 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
iso-migrastatin 9 0.63 0.48 0.65 1.0 Non detected. MIBiG Source CO[C@H]1/C=C\CC/C=C\C(=O)O[C@@H](/C(C)=C/[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O view iso-migrastatin O O O O O NH O OH
tetronomycin 10 0.63 0.51 0.62 1.0 Non detected. MIBiG Source C=C1OC(=O)C(C(=O)[C@H](C)[C@@H]2[C@@H](C)CCC[C@H]2/C=C(\CO)[C@H]2O[C@@H](/C=C/C[C@@H]3CC[C@@H]([C@@H](C)OC)O3)CC[C@@H]2C)=C1[O-].[Na+] view tetronomycin O O O HO O O O O- Na+
FD-891 11 0.62 0.49 0.63 1.0 Non detected. 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
clavaric acid 12 0.62 0.5 0.62 1.0 Non detected. MIBiG Source C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CC(C)(O)CC(=O)O)C(=O)C(C)(C)[C@@H]1CC3 view clavaric acid HO OH O O HO O OH O H
migrastatin 13 0.62 0.48 0.62 1.0 Non detected. MIBiG Source CO[C@H]1/C=C\CC/C=C\C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C(C)=C\[C@@H](C)[C@@H]1O view migrastatin O O O O O NH O HO
tetronasin 14 0.62 0.52 0.61 1.0 Non detected. MIBiG Source CO[C@@H](C)[C@H]1C[C@H](C)[C@H]([C@@H](C)/C=C/[C@@H]2CC[C@@H](C)[C@H](/C(=C/[C@H]3CCC[C@@H](C)[C@@H]3[C@H](C)/C(O)=C3/C(=O)COC3=O)CO)O2)O1 view tetronasin O OH O O O OH O O
helvolic acid 15 0.62 0.52 0.61 1.0 Non detected. MIBiG Source CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@]2(C)C(=O)[C@@H](OC(C)=O)[C@H]2[C@H](C)C(=O)C=C[C@@]23C)/C1=C(\CCC=C(C)C)C(=O)O view helvolic acid O O O O O O O HO H H H
Streptolydigin 28 0.57 0.48 0.53 1.0 Non detected. MIBiG Source CNC(=O)[C@@H](C)[C@H]1C(=O)C(C(=O)/C=C/C(C)=C/[C@@H](C)[C@@H]2O[C@]3(C)O[C@@H](C=C[C@]34CO4)[C@@H]2C)=C(O)N1[C@@H]1CC[C@H](O)[C@H](C)O1 view Streptolydigin NH O O O O O O OH N OH O H
alpha-lipomycin 29 0.57 0.48 0.53 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
Kalimantacin A 30 0.57 0.48 0.53 1.0 Non detected. MIBiG Source C=C(CCC=CC=CCC(C)CC(=O)CC(O)CNC(=O)C(C)C(C)OC(N)=O)CC(C)CC(C)=CC(=O)O view Kalimantacin A O OH NH O O NH2 O O OH
reveromycin 31 0.57 0.48 0.53 1.0 Non detected. MIBiG Source CCCC[C@@]1(OC(=O)CCC(=O)O)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)C(C)/C=C/C(=O)O)O2)O[C@H]1/C=C/C(C)=C/C(=O)O view reveromycin O O O HO OH O HO O O O OH
Pellasoren 32 0.57 0.5 0.52 1.0 Non detected. 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
tautomycetin 33 0.56 0.5 0.5 1.0 Non detected. MIBiG Source C=C/C(=C/C(=O)CC(C)CC(C)CCC(O)C(C)C(=O)CC(O)C(C)C(C)OC(=O)CC(O)C1=C(C)C(=O)OC1=O)CC view tautomycetin O OH O HO O O OH O O O
tautomycetin 34 0.56 0.5 0.5 1.0 Non detected. MIBiG Source C=C/C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)CC view tautomycetin O OH O HO O O OH O O O
BE-43547B2 35 0.55 0.49 0.49 1.0 Non detected. MIBiG Source C=C1/C=C\C(=O)N(C)CC(=O)O[C@@H](CCCCCCCCCCCC(C)C)[C@H](C)C(=O)[C@](C)(O)C(=O)NCC(=O)N1 view BE-43547B2 O N O O O OH O NH O NH
BE-43547C1 36 0.55 0.48 0.49 1.0 Non detected. MIBiG Source C=C1/C=C\C(=O)N(C)CC(=O)O[C@@H](CCCCCCCCCCCCCCC)[C@H](C)C(=O)[C@](C)(O)C(=O)NCC(=O)N1 view BE-43547C1 O N O O O OH O NH O NH
BE-43547B1 37 0.55 0.5 0.48 1.0 Non detected. MIBiG Source C=C1/C=C\C(=O)N(C)CC(=O)O[C@@H](CCCCCCCCCCC(C)CC)[C@H](C)C(=O)[C@](C)(O)C(=O)NCC(=O)N1 view BE-43547B1 O N O O O OH O NH O NH
Rakicidin B 38 0.55 0.5 0.48 1.0 Non detected. MIBiG Source C=C1/C=C\C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)OC([C@H](C)CCCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 view Rakicidin B O N O NH HO NH2 O O O O NH
mycolactone 39 0.55 0.52 0.47 1.0 Non detected. 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
Jamaicamide b 40 0.55 0.52 0.45 1.0 Non detected. MIBiG Source C#CCCC/C(=C\Cl)CCC(C)/C=C/CCC(=O)NCC/C(=C\C(=O)N1C(=O)C=C[C@@H]1C)OC view Jamaicamide b Cl O NH O N O O
BE-43547B3 41 0.54 0.48 0.48 1.0 Non detected. MIBiG Source C=C1/C=C\C(=O)N(C)CC(=O)O[C@@H](CCCCCCCCCCCCCC)[C@H](C)C(=O)[C@](C)(O)C(=O)NCC(=O)N1 view BE-43547B3 O N O O O OH O NH O NH
BE-43547C2 42 0.54 0.49 0.47 1.0 Non detected. MIBiG Source C=C1/C=C\C(=O)N(C)CC(=O)O[C@@H](CCCCCCCCCCCCC(C)C)[C@H](C)C(=O)[C@](C)(O)C(=O)NCC(=O)N1 view BE-43547C2 O N O O O OH O NH O NH
BE-43547A1 43 0.54 0.49 0.46 1.0 Non detected. MIBiG Source C=C1/C=C\C(=O)N(C)CC(=O)OC(CCCCCCCCCCC(C)C)C(C)C(=O)C(C)(O)C(=O)NCC(=O)N1 view BE-43547A1 O N O O O OH O NH O NH
BE-43547A1 44 0.54 0.49 0.46 1.0 Non detected. MIBiG Source C=C1/C=C\C(=O)N(C)CC(=O)O[C@@H](CCCCCCCCCCC(C)C)[C@H](C)C(=O)[C@](C)(O)C(=O)NCC(=O)N1 view BE-43547A1 O N O O O OH O NH O NH
BE-43547A2 45 0.54 0.48 0.46 1.0 Non detected. MIBiG Source C=C1/C=C\C(=O)N(C)CC(=O)O[C@@H](CCCCCCCCCCCCC)[C@H](C)C(=O)[C@](C)(O)C(=O)NCC(=O)N1 view BE-43547A2 O N O O O OH O NH O NH
destruxin 49 0.42 0.48 0.22 1.0 Non detected. MIBiG Source C=CCC1OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)CC)NC(=O)C2CCCN2C1=O view destruxin O O NH O N O N O NH O N O

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