SeMPI 2.0

Cluster scaffolds:

O NH O O OH O NH 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
AK-toxin 10 0.57 0.45 0.56 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
Obafluorin 3 0.62 0.42 0.67 1.0 Non detected. MIBiG Source O=C(N[C@@H]1C(=O)O[C@@H]1Cc1ccc([N+](=O)[O-])cc1)c1cccc(O)c1O view Obafluorin O NH O O N+ O O- HO HO
ochratoxin A 4 0.61 0.49 0.6 1.0 Non detected. MIBiG Source C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 view ochratoxin A Cl O NH O OH OH O O
ustiloxin B 5 0.6 0.41 0.65 1.0 Non detected. MIBiG Source CC[C@@]1(C)Oc2cc(c([S@](=O)C[C@@H](O)C[C@H](N)C(=O)O)cc2O)[C@@H](O)[C@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(=O)O view ustiloxin B O S O OH NH2 O OH OH OH NH O NH O NH O NH O HO
tomaymycin 6 0.6 0.39 0.65 1.0 Non detected. MIBiG Source C/C=C1\CC2C(OC)Nc3cc(O)c(OC)cc3C(=O)N2C1 view tomaymycin O NH HO O O N
nocardicin A 11 0.57 0.44 0.55 1.0 Non detected. MIBiG Source N[C@H](CCOc1ccc(/C(=N\O)C(=O)N[C@H]2CN([C@@H](C(=O)O)c3ccc(O)cc3)C2=O)cc1)C(=O)O view nocardicin A NH2 O N HO O NH N O OH OH O O HO
myxochelin A 12 0.56 0.4 0.57 1.0 Non detected. MIBiG Source O=C(NCCCC[C@@H](CO)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O view myxochelin A O NH HO NH O OH HO HO OH
quinocarcin 13 0.56 0.4 0.57 1.0 Non detected. MIBiG Source COc1cccc2c1[C@@H]1CO[C@@H]3[C@@H]4C[C@@H](C(=O)O)[C@H]([C@H](C2)N13)N4C view quinocarcin O O O OH N N H H H H H
haliamide 14 0.56 0.43 0.55 1.0 Non detected. MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide NH O
physostigmine 7 0.59 0.39 0.64 1.0 Non detected. MIBiG Source CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C view physostigmine NH O O N N H
tabtoxin 8 0.59 0.39 0.63 1.0 Non detected. 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
porothramycin 9 0.58 0.41 0.61 1.0 Non detected. MIBiG Source COc1cccc2c1N[C@H](O)C1CC(/C=C/C(=O)N(C)C)=CN1C2=O view porothramycin O NH OH O N N O
Xenocyloin C 0 0.63 0.39 0.71 1.0 Non detected. MIBiG Source CC(=O)O[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(C)C view Xenocyloin C O O NH O
vanchrobactin 1 0.63 0.54 0.61 1.0 Non detected. MIBiG Source NC(N)=NCCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CO)C(=O)O view vanchrobactin H2N NH2 N NH O OH OH O NH OH O OH
Xenocyloin D 2 0.62 0.4 0.69 1.0 Non detected. MIBiG Source CCC(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)OC(C)=O view Xenocyloin D O NH O O
Antimycin 15 0.56 0.44 0.54 1.0 Non detected. MIBiG Source CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C view Antimycin O O NH O NH O OH O O O O
cystargolide B 16 0.56 0.47 0.52 1.0 Non detected. 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
myxochelin B 17 0.55 0.4 0.55 1.0 Non detected. MIBiG Source NC[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O view myxochelin B H2N NH O OH OH NH O OH OH
Benzylpenicillin 18 0.55 0.46 0.51 1.0 Non detected. MIBiG Source CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] view Benzylpenicillin S NH O O N O O- Na+ H
cystargolide A 19 0.55 0.45 0.51 1.0 Non detected. 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
4-desmethylgriseofulvin 20 0.54 0.4 0.53 1.0 Non detected. MIBiG Source COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(O)c1C2=O view 4-desmethylgriseofulvin O O O Cl O OH O
nikkomycin 21 0.54 0.39 0.53 1.0 Non detected. MIBiG Source C[C@@H]([C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(O)[C@@H]1O)[C@H](O)c1ccc(O)cn1 view nikkomycin NH2 O NH O HO O N O NH O OH OH OH HO N
mycophenolic acid 22 0.54 0.41 0.52 1.0 Non detected. MIBiG Source COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 view mycophenolic acid O OH O OH O O
aspirochlorine 23 0.54 0.4 0.52 1.0 Non detected. MIBiG Source CON1C(=O)[C@H]2NC(=O)[C@]13Oc1cc(O)c(Cl)cc1[C@@H]3SS2 view aspirochlorine O N O NH O O OH Cl S S H H
frenolicin 24 0.53 0.41 0.51 1.0 Non detected. MIBiG Source CCC[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O view frenolicin O O O O OH O H H
Fluostatin H 25 0.53 0.4 0.51 1.0 Non detected. MIBiG Source CCCC(C)C(=O)O[C@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@]2(C)O[C@H]12 view Fluostatin H O O OH O OH O O H
Xenocoumacin II 26 0.53 0.39 0.51 1.0 Non detected. 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
terezine D 27 0.52 0.4 0.5 1.0 Non detected. MIBiG Source CC(C)=CCc1cccc2c(C[C@@H]3NC(=O)[C@H](C)NC3=O)c[nH]c12 view terezine D NH O NH O NH
hygromycin B 28 0.52 0.39 0.5 1.0 Non detected. MIBiG Source CC(=O)[C@H]1O[C@@H](Oc2ccc(/C=C(\C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)cc2O)[C@@H](O)[C@@H]1O view hygromycin B O O O O NH OH OH O O OH OH OH OH H H
andrimid 29 0.52 0.4 0.49 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
belactosin A 30 0.52 0.42 0.47 1.0 Non detected. 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
AM-toxin 31 0.52 0.48 0.43 1.0 Non detected. MIBiG Source C=C1NC(=O)C(CCc2ccc(OC)cc2)NC(=O)C(C(C)C)OC(=O)C(C)NC1=O view AM-toxin NH O O NH O O O NH O
Welwitindolinone B isothiocyanate 32 0.51 0.39 0.47 1.0 Non detected. MIBiG Source C=C[C@]1(C)[C@H](Cl)C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3c1[C@H](C(=O)N3)C2(C)C view Welwitindolinone B isothiocyanate Cl O N S O NH H H
welwitindolinone C isothiocyanate 33 0.51 0.39 0.47 1.0 Non detected. MIBiG Source C=C[C@]1(C)C(Cl)=C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3c1C(C(=O)N3)C2(C)C view welwitindolinone C isothiocyanate Cl O N S O NH H
Mensacaricin 34 0.51 0.41 0.46 1.0 Non detected. MIBiG Source COc1cccc2c1[C@H](OC)[C@]13O[C@@]1(C2=O)[C@H](O)[C@H](C)[C@@](O)(C(=O)[C@@H]1O[C@H]1C)[C@@H]3O view Mensacaricin O O O O OH OH O O OH
Argimycin PII 35 0.51 0.42 0.45 1.0 Non detected. MIBiG Source CC(=O)N[C@@H](CS/C(C)=C/C=C1/C=Cc2ncccc21)C(=O)O view Argimycin PII O NH S N O OH
argimycin PI 36 0.51 0.42 0.45 1.0 Non detected. MIBiG Source CC(=O)N[C@@H](CS/C(C)=C/C=C1\C=Cc2ncccc21)C(=O)O view argimycin PI O NH S N O HO
tambromycin 37 0.5 0.39 0.46 1.0 Non detected. 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
Sevadicin 38 0.5 0.4 0.45 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
belactosin C 39 0.5 0.42 0.44 1.0 Non detected. 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
pyridomycin 40 0.5 0.4 0.44 1.0 Non detected. MIBiG Source CC/C(C)=C1\OC(=O)[C@H](C)[C@@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O view pyridomycin O O OH N NH O NH O N OH O O
F9775B 41 0.49 0.38 0.45 1.0 Non detected. MIBiG Source CC1=CC(=O)C2(O)C(=O)C3=C(O)C(=O)C4=C(Oc5c(O)cc(C)cc5O4)C3(C)C12 view F9775B O HO O OH O O OH O
F9775A 42 0.49 0.38 0.45 1.0 Non detected. MIBiG Source CC1=CC(=O)C2(O)C(=O)C3=C(O)C(=O)C4=C(Oc5cc(C)cc(O)c5O4)C3(C)C12 view F9775A O HO O OH O O OH O
cahuitamycin B 43 0.48 0.4 0.42 1.0 Non detected. MIBiG Source O=CN(O)CCC[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)c1ccccc1O)C(=O)N1NCCC[C@@H]1C(=O)NCCC(=O)O view cahuitamycin B O N OH NH O OH NH O OH NH O OH O N NH O NH O OH
Deoxy-Cyclochlorotine 44 0.47 0.38 0.41 1.0 Non detected. MIBiG Source CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H](C)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view Deoxy-Cyclochlorotine NH O Cl Cl N O NH O NH O OH NH O H
gaudimycin D 45 0.47 0.39 0.39 1.0 Non detected. MIBiG Source C[C@H]1O[C@@H](O[C@](C)(CC(=O)O)Cc2ccc3c(c2O)C(=O)c2cccc(O)c2C3=O)CC[C@@H]1N view gaudimycin D O O O OH OH O OH O H2N
Rishirilide B 46 0.46 0.42 0.36 1.0 Non detected. MIBiG Source CC(C)CCC1(O)c2cc3c(O)cccc3cc2C(=O)C(C)C1(O)C(=O)O view Rishirilide B OH OH O OH O HO
nogalonic acid methyl ester 47 0.45 0.39 0.35 1.0 Non detected. MIBiG Source COC(=O)Cc1cc2c(c(O)c1C(=O)CC(C)=O)C(=O)c1c(O)cccc1C2=O view nogalonic acid methyl ester O O OH O O O OH O
nogalaviketone 48 0.45 0.39 0.35 1.0 Non detected. MIBiG Source COC(=O)[C@@H]1c2cc3c(c(O)c2C(=O)C[C@]1(C)O)C(=O)c1c(O)cccc1C3=O view nogalaviketone O O OH O OH O OH O
nogalonic acid 49 0.43 0.42 0.3 1.0 Non detected. MIBiG Source CC(=O)CC(=O)c1c(CC(=O)O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O view nogalonic acid O O O HO OH O OH O

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