SeMPI 2.0

Cluster scaffolds:

O NH 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
Obafluorin 12 0.57 0.39 0.6 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
aspirochlorine 13 0.55 0.41 0.54 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
Xenocyloin C 14 0.55 0.44 0.52 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
tomaymycin 15 0.55 0.43 0.52 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
Xenocyloin D 16 0.55 0.44 0.51 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
AM-toxin 17 0.54 0.41 0.52 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
azaspirene 18 0.53 0.39 0.52 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
marinophenazine A 9 0.58 0.4 0.62 1.0 Non detected. MIBiG Source CC(C)=CCC/C(C)=C/COc1cccc2c1nc1cccc(O)c1[n+]2[O-] view marinophenazine A O N OH N+ O-
marinophenazine B 10 0.58 0.39 0.62 1.0 Non detected. MIBiG Source CC(C)=CCC/C(C)=C/COc1cccc2nc3c(O)cccc3nc12 view marinophenazine B O N OH N
ochratoxin A 11 0.58 0.39 0.61 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
(-)-Mellein 0 0.69 0.42 0.81 1.0 Non detected. MIBiG Source C[C@@H]1Cc2cccc(O)c2C(=O)O1 view (-)-Mellein OH O O
dihydroisoflavipucine 1 0.67 0.41 0.79 1.0 Non detected. MIBiG Source Cc1cc2c(c(=O)[nH]1)OC(C(O)CC(C)C)O2 view dihydroisoflavipucine O NH O OH O
isoflavipucine 2 0.67 0.41 0.79 1.0 Non detected. MIBiG Source Cc1cc2c(c(=O)[nH]1)OC(C(=O)CC(C)C)O2 view isoflavipucine O NH O O O
Xenocoumacin II 3 0.64 0.44 0.69 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
frenolicin 4 0.63 0.4 0.71 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
dehydrocurvularin 5 0.62 0.39 0.69 1.0 Non detected. MIBiG Source C[C@H]1CCC/C=C\C(=O)c2c(O)cc(O)cc2CC(=O)O1 view dehydrocurvularin O OH OH O O
Xenocoumacin 1 6 0.61 0.41 0.66 1.0 Non detected. MIBiG Source CC(C)CC(NC(=O)C(O)C(O)C(N)CCCN=C(N)N)C1Cc2cccc(O)c2C(=O)O1 view Xenocoumacin 1 NH O OH OH NH2 N NH2 NH2 HO O O
lasiodiplodin 7 0.59 0.39 0.64 1.0 Non detected. MIBiG Source COc1cc(O)cc2c1C(=O)O[C@@H](C)CCCCCCC2 view lasiodiplodin O HO O O
4-desmethylgriseofulvin 8 0.59 0.4 0.63 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
4-hydroxy-3-nitrosobenzamide 19 0.53 0.43 0.49 1.0 Non detected. MIBiG Source NC(=O)c1ccc(O)c(N=O)c1 view 4-hydroxy-3-nitrosobenzamide H2N O OH N O
cichorine 20 0.52 0.4 0.5 1.0 Non detected. MIBiG Source COc1c(C)c(O)cc2c1CNC2=O view cichorine O OH NH O
brevianamide F 21 0.51 0.4 0.47 1.0 Non detected. MIBiG Source O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 view brevianamide F O NH NH O N H
physostigmine 22 0.51 0.42 0.46 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
nocardicin A 23 0.5 0.4 0.45 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
Benzylpenicillin 24 0.5 0.44 0.41 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
tryprostatin B 25 0.49 0.39 0.44 1.0 Non detected. MIBiG Source CC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O view tryprostatin B NH NH O N O H
2,4-Diacetylphloroglucinol 26 0.49 0.39 0.43 1.0 Non detected. MIBiG Source CC(=O)c1c(O)cc(O)c(C(C)=O)c1O view 2,4-Diacetylphloroglucinol O HO OH O OH
porothramycin 27 0.49 0.41 0.42 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
tryprostatin A 28 0.48 0.39 0.42 1.0 Non detected. MIBiG Source COc1ccc2c(CC3NC(=O)C4CCCN4C3=O)c(CC=C(C)C)[nH]c2c1 view tryprostatin A O NH O N O NH
AQ-270a 29 0.48 0.39 0.41 1.0 Non detected. MIBiG Source COc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view AQ-270a O HO O OH O
2,5-dialkylresorcinols 30 0.48 0.41 0.4 1.0 Non detected. MIBiG Source CC(C)CCCc1cc(O)c(C(C)C)c(O)c1 view 2,5-dialkylresorcinols OH OH
AQ-284a 31 0.48 0.4 0.4 1.0 Non detected. MIBiG Source COc1cc(OC)c2c(c1)C(=O)c1cccc(O)c1C2=O view AQ-284a O O O OH O
Xenocyloin B 32 0.48 0.43 0.38 1.0 Non detected. MIBiG Source CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin B O OH NH
Xenocyloin A 33 0.47 0.41 0.39 1.0 Non detected. MIBiG Source CC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin A O OH NH
vanchrobactin 34 0.47 0.4 0.39 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
Rishirilide B 35 0.47 0.42 0.37 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
haliamide 36 0.47 0.43 0.36 1.0 Non detected. MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide NH O
nogalonic acid methyl ester 37 0.46 0.39 0.38 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
aspyridone A 38 0.46 0.41 0.36 1.0 Non detected. MIBiG Source CC[C@H](C)C[C@H](C)C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O view aspyridone A O OH HO NH O
K1115A 39 0.46 0.4 0.36 1.0 Non detected. MIBiG Source CCCc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cccc1C2=O view K1115A O HO HO O OH O
myxochelin A 40 0.45 0.39 0.36 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
myxochelin B 41 0.45 0.39 0.36 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
thalnumycin B 42 0.45 0.39 0.35 1.0 Non detected. MIBiG Source CCC1C(=O)c2c(cc3c(O)ccc(O)c3c2O)CC1(C)O view thalnumycin B O OH OH OH HO
1,6-dihydro-8-propylanthraquinone 43 0.45 0.39 0.35 1.0 Non detected. MIBiG Source CCCc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view 1,6-dihydro-8-propylanthraquinone HO O OH O
nogalonic acid 44 0.45 0.4 0.34 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
thalnumycin A 45 0.45 0.43 0.33 1.0 Non detected. MIBiG Source CCC1C(=O)c2c(cc3cccc(O)c3c2O)CC1(C)O view thalnumycin A O OH OH HO
meleagrin 46 0.44 0.39 0.34 1.0 Non detected. MIBiG Source C=CC(C)(C)C12C=C(O)C(=O)N3/C(=C\c4cnc[nH]4)C(=O)NC31N(OC)c1ccccc12 view meleagrin OH O N N NH O NH N O
rabelomycin 47 0.44 0.4 0.33 1.0 Non detected. MIBiG Source C[C@]1(O)CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3=O)C1 view rabelomycin HO O OH O OH O
UWM6 48 0.44 0.39 0.33 1.0 Non detected. MIBiG Source C[C@]1(O)CC(=O)[C@@H]2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1 view UWM6 HO O OH OH O OH H
prejadomycin 49 0.43 0.39 0.31 1.0 Non detected. MIBiG Source CC1=CC(=O)[C@@H]2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1 view prejadomycin O OH OH O OH H

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