SeMPI 2.0

Cluster scaffolds:

NH2 NH O * O NH HS O 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
fusarin 15 0.4 0.44 0.47 0.0 Cl:0/2 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
coronatine 0 0.53 0.48 0.7 0.0 Cl:0/2 MIBiG Source CC[C@H]1C[C@@]1(NC(=O)C1=C[C@H](CC)C[C@@H]2C(=O)CC[C@H]12)C(=O)O view coronatine NH O O O OH H H
Xenocoumacin II 1 0.48 0.43 0.63 0.0 Cl:0/2 MIBiG Source CC(C)CC(NC(=O)C(O)C(O)C1CCCN1)C1Cc2cccc(O)c2C(=O)O1 view Xenocoumacin II NH O OH OH NH OH O O
Wortmanamide 2 0.45 0.42 0.59 0.0 Cl:0/2 MIBiG Source C[C@@H](O)C/C=C/CCCCCCCC/C=C/C(=O)NCCCCC(=O)O view Wortmanamide OH O NH O OH
9-methylstreptimidone 3 0.45 0.49 0.54 0.0 Cl:0/2 MIBiG Source C/C=C\C(C)=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 view 9-methylstreptimidone O OH O NH O
belactosin A 4 0.45 0.48 0.54 0.0 Cl:0/2 MIBiG Source CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@H](NC(=O)[C@H](C)N)C(=O)O view belactosin A O O O NH NH O NH2 O OH
tambromycin 5 0.44 0.44 0.39 0.67 Cl:1/2 MIBiG Source Cn1cc(C2=N[C@](C)(C(=O)N[C@H](C(=O)N[C@@](C)(CO)C(=O)O)[C@H]3CCCN3)CO2)c2c(O)cc(Cl)cc21 view tambromycin N N O NH O NH OH O OH NH O HO Cl
geldanamycin 6 0.43 0.42 0.55 0.0 Cl:0/2 MIBiG Source COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(/C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(\C)C(=O)NC(=CC1=O)C2=O view geldanamycin O O OH O H2N O O O NH O O
Rakicidin D 7 0.43 0.42 0.55 0.0 Cl:0/2 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)CCCCCC)[C@H](C)C(=O)N1 view Rakicidin D O N O NH HO NH2 O O O O NH
valclavam 8 0.42 0.48 0.48 0.0 Cl:0/2 MIBiG Source CC(C)C(N)C(=O)NC(C(=O)O)C(O)CC1CN2C(=O)CC2O1 view valclavam NH2 O NH O OH OH N O O
tabtoxin 9 0.41 0.42 0.51 0.0 Cl:0/2 MIBiG Source C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC[C@]1(O)CNC1=O)C(=O)O view tabtoxin OH NH O NH2 OH NH O O OH
myxalamid 10 0.41 0.45 0.49 0.0 Cl:0/2 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
belactosin C 11 0.41 0.46 0.47 0.0 Cl:0/2 MIBiG Source CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@H](C)N)C(=O)O view belactosin C O O O NH NH O H2N O OH
botryenalol 12 0.4 0.42 0.49 0.0 Cl:0/2 MIBiG Source CC(=O)O[C@H]1C[C@@H](C)C(C=O)=C2[C@@H]1C(C)(C)C[C@]2(C)CO view botryenalol O O O HO H
phytocassane 13 0.4 0.43 0.48 0.0 Cl:0/2 MIBiG Source C=CC1=CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)C(=O)[C@@H](O)C[C@]23C)[C@H]1C view phytocassane O O OH H H H
Pellasoren 14 0.4 0.42 0.48 0.0 Cl:0/2 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
lankacidin 16 0.4 0.46 0.45 0.0 Cl:0/2 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
actinonin 17 0.4 0.46 0.45 0.0 Cl:0/2 MIBiG Source CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C view actinonin O NH OH O NH O N HO
ebelactone 18 0.39 0.45 0.44 0.0 Cl:0/2 MIBiG Source CC[C@@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@H](C)[C@@H]1OC(=O)[C@H]1C view ebelactone OH O O O
Thailanstatin A 19 0.38 0.44 0.44 0.0 Cl:0/2 MIBiG Source CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)O)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C view Thailanstatin A O O O NH O O OH O OH O
Malleilactone 20 0.38 0.42 0.44 0.0 Cl:0/2 MIBiG Source CCCCCCC/C=C(C)/C(O)=C1\C=C(C(=O)CC)OC1=O view Malleilactone OH O O O
syringolin A 21 0.38 0.42 0.44 0.0 Cl:0/2 MIBiG Source CC(C)C1/C=C\C(=O)NCC/C=C\C(NC(=O)C(NC(=O)NC(C(=O)O)C(C)C)C(C)C)C(=O)N1 view syringolin A O NH NH O NH O NH O OH O NH
13-epi-Dorrigocin A 22 0.38 0.45 0.42 0.0 Cl:0/2 MIBiG Source CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 view 13-epi-Dorrigocin A O O HO OH OH O O NH O
Dorrigocin A 23 0.38 0.45 0.42 0.0 Cl:0/2 MIBiG Source CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 view Dorrigocin A O O HO OH OH O O NH O
Lactimidomycin 24 0.37 0.42 0.43 0.0 Cl:0/2 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\C=C/[C@@H]1C view Lactimidomycin O OH O NH O O O
8,9-dihydro-LTM 25 0.37 0.42 0.43 0.0 Cl:0/2 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
delta-(L-alpha-aminoadipyl)-L-cysteine-D-valine 26 0.37 0.43 0.42 0.0 Cl:0/2 MIBiG Source CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] view delta-(L-alpha-aminoadipyl)-L-cysteine-D-valine NH O SH NH O NH3+ O O- O O-
coelimycin P1 27 0.37 0.45 0.41 0.0 Cl:0/2 MIBiG Source C/C=C/C(=O)/C1=C/C(=C2/C=CCCN2)SCC(NC(C)=O)C(=O)O1 view coelimycin P1 O NH S NH O O O
isopenicillin N 28 0.37 0.44 0.41 0.0 Cl:0/2 MIBiG Source CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O)N2[C@H]1C(=O)O view isopenicillin N S NH O NH2 O OH O N O OH H
Dorrigocin B 29 0.37 0.45 0.4 0.0 Cl:0/2 MIBiG Source CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)[C@@H](O)/C(C)=C/[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 view Dorrigocin B O O HO OH OH O O NH O
eponemycin 30 0.37 0.49 0.37 0.0 Cl:0/2 MIBiG Source C=C(C)C[C@H](NC(=O)C(CO)NC(=O)CCCCC(C)C)C(=O)[C@@]1(CO)CO1 view eponemycin NH O OH NH O O OH O
Kalimantacin A 31 0.36 0.43 0.39 0.0 Cl:0/2 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
galbonolide A 32 0.36 0.44 0.38 0.0 Cl:0/2 MIBiG Source C=C1/C=C(/C)[C@H](CC)OC(=O)[C@H](C)C(=O)C(O)(CO)C/C(OC)=C\[C@@H](C)C1 view galbonolide A O O O OH OH O
tirandamycin 33 0.36 0.44 0.38 0.0 Cl:0/2 MIBiG Source CC(/C=C/C(=O)C1=C(O)NCC1=O)=C\[C@@H](C)[C@H]1O[C@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C view tirandamycin O OH NH O O O O O H H
cephalosporin C 34 0.36 0.44 0.38 0.0 Cl:0/2 MIBiG Source CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1 view cephalosporin C O O O OH N O NH O NH2 O OH S H
Abyssomicin C 35 0.35 0.42 0.39 0.0 Cl:0/2 MIBiG Source C[C@@H]1C/C=C\[C@@H]2[C@@H](O)[C@@H]3OC4=C(C(=O)O[C@]42C[C@H]3C)C(=O)[C@H](C)C1 view Abyssomicin C OH O O O O H H H H
4´-oxomacrophorin A 36 0.35 0.42 0.39 0.0 Cl:0/2 MIBiG Source C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1C(=O)C(CO)=CC2=O view 4´-oxomacrophorin A O O OH O H H
monascin 37 0.35 0.42 0.39 0.0 Cl:0/2 MIBiG Source C/C=C/C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H](C(=O)CCCCC)[C@H]1C2 view monascin O O O O O H
jerangolid A 38 0.35 0.42 0.39 0.0 Cl:0/2 MIBiG Source CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2CC(OC)=C(CO)C(=O)O2)CC=C1C view jerangolid A O O OH O O
botcinic acid 39 0.35 0.43 0.37 0.0 Cl:0/2 MIBiG Source CCCC[C@H](O)/C=C/C(=O)O[C@H]1[C@H](C)O[C@](C)([C@@H](O)[C@@H](C)C(=O)O)[C@@H](O)[C@@H]1C view botcinic acid OH O O O OH O OH OH
cystargolide A 40 0.35 0.46 0.35 0.0 Cl:0/2 MIBiG Source CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1OC(=O)[C@H]1C(C)C)C(C)C)C(=O)O view cystargolide A NH O NH O O O O OH
cystargolide B 41 0.34 0.45 0.35 0.0 Cl:0/2 MIBiG Source CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1OC(=O)[C@H]1C(C)C)C(C)C)C(=O)O view cystargolide B NH O NH O O O O OH
4´-oxomacrophorin E 42 0.34 0.44 0.35 0.0 Cl:0/2 MIBiG Source C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1C(=O)C(COC(=O)CC(=O)O)=CC2=O view 4´-oxomacrophorin E O O O O O OH O H H
Spiruchostatin A 43 0.33 0.42 0.35 0.0 Cl:0/2 MIBiG Source CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C\[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)C[C@@H]1O view Spiruchostatin A NH O S S O NH O NH O O OH H H H
yersiniabactin 44 0.33 0.43 0.33 0.0 Cl:0/2 MIBiG Source CC(C)(C1=N[C@@](C)(C(=O)O)CS1)[C@H](O)[C@@H]1CSC([C@H]2CS/C(=C3\C=CC=CC3=O)N2)N1 view yersiniabactin N O OH S OH S S O NH NH
herboxidiene 45 0.32 0.42 0.33 0.0 Cl:0/2 MIBiG Source CO[C@@H]([C@@H](C)O)[C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)O)CC[C@@H]1C view herboxidiene O HO O O O OH
coelichelin 46 0.32 0.44 0.32 0.0 Cl:0/2 MIBiG Source C[C@@H](O)[C@@H](NC(=O)[C@H](N)CCCN(O)C=O)C(=O)N(O)CCC[C@H](NC(=O)[C@H](N)CCCN(O)C=O)C(=O)O view coelichelin HO NH O NH2 N OH O O N OH NH O NH2 N OH O O HO
yanuthone D 47 0.32 0.43 0.32 0.0 Cl:0/2 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
fortimicin 48 0.32 0.43 0.31 0.0 Cl:0/2 MIBiG Source CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H](C(C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN.O=S(=O)(O)O.O=S(=O)(O)O view fortimicin O HO NH2 O O H2N NH2 OH N O NH2 O S O OH OH O S O OH OH
AF-toxin 49 0.31 0.41 0.32 0.0 Cl:0/2 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

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