SeMPI 2.0

Cluster scaffolds:

HO O O HO

1

O NH O

2

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
F9775A 14 0.48 0.42 0.65 0.0 Glyco:0/2 * Cl:0/2 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
F9775B 15 0.48 0.42 0.65 0.0 Glyco:0/2 * Cl:0/2 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
Fluostatin H 16 0.48 0.41 0.65 0.0 Glyco:0/2 * Cl:0/2 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
Xenocyloin B 17 0.48 0.42 0.64 0.0 Glyco:0/2 * Cl:0/2 MIBiG Source CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin B O OH NH
chloramphenicol 18 0.48 0.41 0.49 0.67 Glyco:0/2 * Cl:2/2 MIBiG Source O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl view chloramphenicol O NH HO OH N+ O O- Cl Cl
Mensacaricin 19 0.47 0.41 0.64 0.0 Glyco:0/2 * Cl:0/2 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
nogalonic acid methyl ester 35 0.42 0.43 0.51 0.0 Glyco:0/2 * Cl:0/2 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
nogalavinone 36 0.42 0.43 0.51 0.0 Glyco:0/2 * Cl:0/2 MIBiG Source COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O)C[C@]1(C)O)C(=O)c1c(O)cccc1C3=O view nogalavinone O O OH OH OH O OH O
aspyridone A 33 0.42 0.4 0.54 0.0 Glyco:0/2 * Cl:0/2 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
1-(2,3,5,10-tetrahydroxy-7-methoxy-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl)pentane-2,4-dione 34 0.42 0.43 0.52 0.0 Glyco:0/2 * Cl:0/2 MIBiG Source COc1cc(O)c2c(O)c3c(cc2c1)CC(O)(CC(=O)CC(C)=O)C(O)C3=O view 1-(2,3,5,10-tetrahydroxy-7-methoxy-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl)pentane-2,4-dione O OH OH OH O O OH O
Xenocyloin A 12 0.48 0.4 0.66 0.0 Glyco:0/2 * Cl:0/2 MIBiG Source CC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin A O OH NH
physostigmine 13 0.48 0.42 0.65 0.0 Glyco:0/2 * Cl:0/2 MIBiG Source CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C view physostigmine NH O O N N H
4-desmethylgriseofulvin 0 0.56 0.41 0.72 0.4 Glyco:0/2 * Cl:1/2 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
aspirochlorine 1 0.56 0.42 0.71 0.4 Glyco:0/2 * Cl:1/2 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 2 0.55 0.44 0.76 0.0 Glyco:0/2 * Cl:0/2 MIBiG Source CC(=O)O[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(C)C view Xenocyloin C O O NH O
Xenocyloin D 3 0.54 0.44 0.74 0.0 Glyco:0/2 * Cl:0/2 MIBiG Source CCC(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)OC(C)=O view Xenocyloin D O NH O O
Xenocoumacin II 4 0.53 0.43 0.74 0.0 Glyco:0/2 * 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
hygromycin B 5 0.53 0.42 0.74 0.0 Glyco:0/2 * Cl:0/2 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
frenolicin 6 0.53 0.43 0.73 0.0 Glyco:0/2 * Cl:0/2 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
dhurrin 7 0.53 0.41 0.65 0.4 Glyco:1/2 * Cl:0/2 MIBiG Source N#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 view dhurrin N O O OH OH OH OH HO
hypothemycin 8 0.5 0.41 0.7 0.0 Glyco:0/2 * Cl:0/2 MIBiG Source COc1cc(O)c2c(c1)[C@H](O)C(O)CC1OC1C(=O)/C=C\CC(C)OC2=O view hypothemycin O OH OH OH O O O O
tomaymycin 9 0.5 0.41 0.69 0.0 Glyco:0/2 * Cl:0/2 MIBiG Source C/C=C1\CC2C(OC)Nc3cc(O)c(OC)cc3C(=O)N2C1 view tomaymycin O NH HO O O N
dehydrocurvularin 10 0.5 0.4 0.69 0.0 Glyco:0/2 * Cl:0/2 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 11 0.49 0.41 0.67 0.0 Glyco:0/2 * Cl:0/2 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
4-hydroxy-3-nitrosobenzamide 20 0.47 0.41 0.63 0.0 Glyco:0/2 * Cl:0/2 MIBiG Source NC(=O)c1ccc(O)c(N=O)c1 view 4-hydroxy-3-nitrosobenzamide H2N O OH N O
celesticetin 21 0.47 0.41 0.63 0.0 Glyco:0/2 * Cl:0/2 MIBiG Source CO[C@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C)[C@H]1O[C@H](SCCOC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@H]1O view celesticetin O NH O N O S O O OH OH OH HO
vanchrobactin 22 0.47 0.45 0.61 0.0 Glyco:0/2 * Cl:0/2 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
nocardicin A 23 0.46 0.4 0.63 0.0 Glyco:0/2 * Cl:0/2 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
pseurotin 24 0.46 0.43 0.6 0.0 Glyco:0/2 * Cl:0/2 MIBiG Source CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O view pseurotin HO OH O O O NH O O OH
AM-toxin 25 0.46 0.42 0.6 0.0 Glyco:0/2 * Cl:0/2 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
Obafluorin 26 0.45 0.41 0.6 0.0 Glyco:0/2 * Cl:0/2 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
benzoxazinone DIMBOA 27 0.45 0.41 0.59 0.0 Glyco:0/2 * Cl:0/2 MIBiG Source COc1ccc2c(c1)OC(O)C(=O)N2O view benzoxazinone DIMBOA O O OH O N OH
myxochelin A 28 0.45 0.42 0.58 0.0 Glyco:0/2 * Cl:0/2 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
azaspirene 29 0.45 0.43 0.57 0.0 Glyco:0/2 * Cl:0/2 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
Benzylpenicillin 30 0.45 0.45 0.56 0.0 Glyco:0/2 * Cl:0/2 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
porothramycin 31 0.44 0.42 0.57 0.0 Glyco:0/2 * Cl:0/2 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
Promysalin 32 0.43 0.41 0.56 0.0 Glyco:0/2 * Cl:0/2 MIBiG Source CCCCCCC(CCCCCC(O)C(N)=O)OC(=O)C1CC=CN1C(=O)c1ccccc1O view Promysalin OH NH2 O O O N O OH
nogalaviketone 37 0.42 0.43 0.51 0.0 Glyco:0/2 * Cl:0/2 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
gaudimycin A 38 0.42 0.44 0.5 0.0 Glyco:0/2 * Cl:0/2 MIBiG Source CC1=CC(=O)[C@]2(O)C3=C(CC[C@]2(O)C1)C(=O)c1c(O)cccc1C3=O view gaudimycin A O OH OH O OH O
Rishirilide B 39 0.41 0.42 0.51 0.0 Glyco:0/2 * Cl:0/2 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
TAN-1612 40 0.41 0.42 0.5 0.0 Glyco:0/2 * Cl:0/2 MIBiG Source COc1cc(O)c2c(O)c3c(cc2c1)CC1(O)CC(=O)C(C(C)=O)=C(O)C1(O)C3=O view TAN-1612 O OH OH OH O O OH OH O
gaudimycin C 41 0.41 0.43 0.49 0.0 Glyco:0/2 * Cl:0/2 MIBiG Source CC1=CC(=O)[C@]2(O)C3=C(C(=O)c4c(O)cccc4C3=O)[C@@H](O)C[C@]2(O)C1 view gaudimycin C O OH O OH O OH OH
thalnumycin A 42 0.41 0.43 0.49 0.0 Glyco:0/2 * Cl:0/2 MIBiG Source CCC1C(=O)c2c(cc3cccc(O)c3c2O)CC1(C)O view thalnumycin A O OH OH HO
5-hydroxyanthrotainin 43 0.4 0.41 0.5 0.0 Glyco:0/2 * Cl:0/2 MIBiG Source COc1cc(O)c2c(O)c3c(cc2c1)[C@H](O)[C@@]1(O)CC(O)=C(C(N)=O)C(=O)[C@@]1(O)C3=O view 5-hydroxyanthrotainin O OH OH OH OH OH NH2 O O OH O
UWM6 44 0.4 0.42 0.48 0.0 Glyco:0/2 * Cl:0/2 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
rabelomycin 45 0.4 0.42 0.48 0.0 Glyco:0/2 * Cl:0/2 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
haliamide 46 0.39 0.41 0.48 0.0 Glyco:0/2 * Cl:0/2 MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide NH O
meleagrin 47 0.39 0.41 0.47 0.0 Glyco:0/2 * Cl:0/2 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
nogalonic acid 48 0.39 0.43 0.46 0.0 Glyco:0/2 * Cl:0/2 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
prejadomycin 49 0.39 0.43 0.46 0.0 Glyco:0/2 * Cl:0/2 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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