SeMPI 2.0

Cluster scaffolds:

OH O NH O NH OH 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
Cyclotine 12 0.47 0.53 0.54 0.0 Cl:0/2 MIBiG Source CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view Cyclotine NH O N O OH NH O NH O OH NH O H
cyclochlorotine 0 0.58 0.52 0.53 1.0 Cl:2/2 MIBiG Source CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H](CO)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view cyclochlorotine NH O Cl Cl N O OH NH O NH O OH NH O H
Hydroxy-cyclochlorotine 1 0.58 0.51 0.53 1.0 Cl:2/2 MIBiG Source CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H](CO)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view Hydroxy-cyclochlorotine NH O Cl Cl N O OH NH O NH O OH NH O H
Deoxy-Cyclochlorotine 2 0.57 0.51 0.51 1.0 Cl:2/2 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
Cyclochlorotine B 3 0.55 0.53 0.54 0.67 Cl:1/2 MIBiG Source CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)CCN2C(=O)[C@H](CO)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view Cyclochlorotine B NH O Cl N O OH NH O NH O OH NH O H
tambromycin 4 0.53 0.42 0.58 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
ustiloxin B 5 0.52 0.46 0.7 0.0 Cl:0/2 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
vanchrobactin 6 0.52 0.48 0.67 0.0 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
AM-toxin 7 0.52 0.52 0.64 0.0 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
Fimsbactin A 8 0.49 0.43 0.65 0.0 Cl:0/2 MIBiG Source CC(=O)N(O)CCCCNC(=O)[C@H](COC(=O)c1cccc(O)c1O)NC(=O)[C@@H]1COC(c2cccc(O)c2O)=N1 view Fimsbactin A O N OH NH O O O OH HO NH O O OH HO N
celesticetin 9 0.48 0.45 0.62 0.0 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
Xenocoumacin II 10 0.48 0.5 0.58 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
pyridomycin 11 0.47 0.45 0.6 0.0 Cl:0/2 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
delta-(L-alpha-aminoadipyl)-L-cysteine-D-valine 13 0.46 0.46 0.58 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-
Benzylpenicillin 14 0.46 0.45 0.58 0.0 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
Xenocoumacin 1 15 0.46 0.48 0.55 0.0 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
Promysalin 16 0.45 0.43 0.58 0.0 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
tomaymycin 17 0.45 0.42 0.58 0.0 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
Xenotetrapeptide 18 0.45 0.45 0.57 0.0 Cl:0/2 MIBiG Source CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC1=O view Xenotetrapeptide NH O NH O NH O NH O
pseurotin 19 0.44 0.44 0.55 0.0 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
azaspirene 20 0.44 0.43 0.55 0.0 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
Desmethylsalinamide E 21 0.43 0.42 0.55 0.0 Cl:0/2 MIBiG Source CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@@H](C)OC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](c2ccc(O)cc2)NC1=O view Desmethylsalinamide E NH O NH O OH O O OH NH O HO NH O N O OH NH O
eponemycin 22 0.43 0.5 0.49 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
terezine D 23 0.42 0.44 0.5 0.0 Cl:0/2 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
cahuitamycin B 24 0.42 0.47 0.48 0.0 Cl:0/2 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
cahuitamycin A 25 0.42 0.47 0.48 0.0 Cl:0/2 MIBiG Source O=CN(O)CCC[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1COC(c2ccccc2O)=N1)C(=O)N1NCCC[C@@H]1C(=O)NCCC(=O)O view cahuitamycin A O N OH NH O HO NH O O OH N O N NH O NH O OH
frenolicin 26 0.41 0.43 0.5 0.0 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
methylpendolmycin 27 0.41 0.42 0.5 0.0 Cl:0/2 MIBiG Source C=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H]([C@@H](C)CC)N2C view methylpendolmycin NH OH NH O N
spumigin E 28 0.4 0.42 0.49 0.0 Cl:0/2 MIBiG Source C[C@H]1C[C@@H](C(=O)NC(C=O)CCCN=C(N)N)N(C(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(O)cc2)C1 view spumigin E O NH O N H2N NH2 N O OH NH O OH OH
cahuitamycin C 29 0.4 0.44 0.48 0.0 Cl:0/2 MIBiG Source Cc1cccc(O)c1C1=N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](CCCN(O)C=O)C(=O)N2NCCC[C@@H]2C(=O)NCCC(=O)O)CO1 view cahuitamycin C OH N O NH OH O NH N OH O O N NH O NH O OH O
nocardicin A 30 0.4 0.43 0.48 0.0 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
Chondrochloren 31 0.4 0.42 0.32 0.67 Cl:1/2 MIBiG Source CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)/C(C)=C/[C@@H](OC)[C@@H](O)[C@@H](OC)C(=O)N/C=C\c1ccc(O)c(Cl)c1 view Chondrochloren HO O O OH O O NH OH Cl
pendolmycin 32 0.39 0.42 0.47 0.0 Cl:0/2 MIBiG Source C=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C view pendolmycin NH OH NH O N
amychelin 33 0.39 0.43 0.45 0.0 Cl:0/2 MIBiG Source CC(O)[C@@H](NC(=O)C[C@@H](O)C[C@@H](O)[C@@H](CO)NC(=O)c1ccccc1O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc2cc(O)c(O)cc2[N+](C)(C)C1 view amychelin HO NH O OH OH OH NH O HO O NH OH O NH HO O NH OH OH N+
hypothemycin 34 0.38 0.42 0.45 0.0 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
heterobactin A 35 0.38 0.42 0.44 0.0 Cl:0/2 MIBiG Source N/C(=N\C(=O)c1cccc(O)c1O)NCCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)NCC(=O)N[C@H]1CCCN(O)C1=O view heterobactin A NH2 N O OH HO NH NH O OH OH O NH O NH N OH O
Ambactin 36 0.38 0.42 0.44 0.0 Cl:0/2 MIBiG Source CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC1=O view Ambactin NH O NH O NH2 O NH O OH NH O NH2 NH O NH O
F9775A 37 0.37 0.43 0.42 0.0 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 38 0.37 0.43 0.42 0.0 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 39 0.37 0.42 0.42 0.0 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
Mensacaricin 40 0.36 0.42 0.41 0.0 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
hygromycin B 41 0.36 0.44 0.4 0.0 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
7-deoxypactamycin 42 0.36 0.43 0.39 0.0 Cl:0/2 MIBiG Source CC[C@]1(NC(=O)N(C)C)[C@@H](N)[C@H](Nc2cccc(C(C)=O)c2)[C@](O)(COC(=O)c2c(C)cccc2O)[C@]1(C)O view 7-deoxypactamycin NH O N NH2 NH O OH O O OH OH
myxochelin A 43 0.35 0.42 0.39 0.0 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
furaquinocin A 44 0.35 0.42 0.39 0.0 Cl:0/2 MIBiG Source COC1=C(C)C(=O)c2c(cc(O)c3c2OC(C)C3(C)C(O)C/C=C(\C)CO)C1=O view furaquinocin A O O HO O OH OH O
andrimid 45 0.34 0.43 0.36 0.0 Cl:0/2 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
Rishirilide B 46 0.31 0.44 0.29 0.0 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
gaudimycin A 47 0.31 0.45 0.28 0.0 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
gaudimycin C 48 0.31 0.44 0.28 0.0 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
1-(2,3,5,10-tetrahydroxy-7-methoxy-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl)pentane-2,4-dione 49 0.3 0.42 0.29 0.0 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

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