SeMPI 2.0

Cluster scaffolds:

O NH HS 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
(-)-Mellein 0 0.7 0.4 0.84 1.0 Non detected. MIBiG Source C[C@@H]1Cc2cccc(O)c2C(=O)O1 view (-)-Mellein OH O O
dhurrin 1 0.61 0.44 0.64 1.0 Non detected. 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 2 0.6 0.39 0.66 1.0 Non detected. 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
Xenocoumacin II 3 0.6 0.44 0.62 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
Enterocin 4 0.59 0.39 0.64 1.0 Non detected. MIBiG Source COc1cc([C@H]2[C@]3(O)[C@H](C(=O)c4ccccc4)C4(O)C(=O)O[C@H](C[C@@]24O)[C@H]3O)oc(=O)c1 view Enterocin O OH O HO O O OH OH O O H H
Flaviolin rhamnoside 5 0.59 0.42 0.62 1.0 Non detected. MIBiG Source C[C@H]1O[C@H](Oc2cc(O)c3c(c2)C(=O)C(O)=CC3=O)[C@@H](O)[C@@H](O)[C@@H]1O view Flaviolin rhamnoside O O OH O OH O OH HO HO
pactamycin 6 0.58 0.38 0.63 1.0 Non detected. MIBiG Source CC(=O)c1cccc(N[C@H]2[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@](C)(O)[C@@]2(O)COC(=O)c2c(C)cccc2O)c1 view pactamycin O NH NH2 NH O N OH HO HO O O OH
Promysalin 21 0.51 0.39 0.47 1.0 Non detected. MIBiG Source CCCCCCC(CCCCCC(O)C(N)=O)OC(=O)C1CC=CN1C(=O)c1ccccc1O view Promysalin OH NH2 O O O N O OH
Obafluorin 22 0.49 0.39 0.44 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
physostigmine 23 0.49 0.39 0.44 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
benzoxazinone DIMBOA 7 0.58 0.41 0.6 1.0 Non detected. MIBiG Source COc1ccc2c(c1)OC(O)C(=O)N2O view benzoxazinone DIMBOA O O OH O N OH
Xenocoumacin 1 8 0.58 0.41 0.6 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
furaquinocin A 9 0.57 0.39 0.6 1.0 Non detected. 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
hygromycin B 10 0.56 0.41 0.57 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
Mensacaricin 11 0.56 0.41 0.57 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
aspirochlorine 12 0.55 0.39 0.56 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
F9775B 13 0.55 0.39 0.56 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 14 0.55 0.39 0.56 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
azaspirene 15 0.55 0.41 0.54 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
pseurotin 16 0.54 0.4 0.53 1.0 Non detected. 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
4-hydroxy-3-nitrosobenzamide 17 0.53 0.41 0.5 1.0 Non detected. MIBiG Source NC(=O)c1ccc(O)c(N=O)c1 view 4-hydroxy-3-nitrosobenzamide H2N O OH N O
Xenocyloin C 18 0.52 0.41 0.49 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
chloramphenicol 19 0.52 0.44 0.47 1.0 Non detected. 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
Xenocyloin D 20 0.51 0.39 0.48 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
2,4-Diacetylphloroglucinol 24 0.49 0.39 0.44 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
tomaymycin 25 0.48 0.4 0.42 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
celesticetin 26 0.48 0.41 0.4 1.0 Non detected. 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
myxochelin A 36 0.45 0.42 0.34 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
flaviolin 27 0.47 0.38 0.4 1.0 Non detected. MIBiG Source O=C1C=C(O)c2c(O)cc(O)cc2C1=O view flaviolin O OH OH OH O
nogalavinone 28 0.47 0.41 0.39 1.0 Non detected. 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
nogalaviketone 29 0.47 0.4 0.39 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
AQ-270a 30 0.47 0.39 0.39 1.0 Non detected. MIBiG Source COc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view AQ-270a O HO O OH O
Xenocyloin A 31 0.46 0.4 0.38 1.0 Non detected. MIBiG Source CC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin A O OH NH
K1115A 32 0.46 0.39 0.38 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
Rishirilide B 33 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
thalnumycin A 46 0.44 0.43 0.31 1.0 Non detected. MIBiG Source CCC1C(=O)c2c(cc3cccc(O)c3c2O)CC1(C)O view thalnumycin A O OH OH HO
Xenocyloin B 34 0.46 0.41 0.36 1.0 Non detected. MIBiG Source CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin B O OH NH
vanchrobactin 35 0.45 0.42 0.34 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
1-(2,3,5,10-tetrahydroxy-7-methoxy-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl)pentane-2,4-dione 37 0.45 0.41 0.34 1.0 Non detected. 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
porothramycin 38 0.44 0.38 0.35 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
oxytetracycline 39 0.44 0.39 0.34 1.0 Non detected. MIBiG Source CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 view oxytetracycline N O H2N OH O OH O OH OH OH OH H H
atromentin 40 0.44 0.39 0.34 1.0 Non detected. MIBiG Source O=C1C(O)=C(c2ccc(O)cc2)C(=O)C(O)=C1c1ccc(O)cc1 view atromentin O OH HO O OH OH
myxochelin B 41 0.44 0.39 0.34 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
gaudimycin A 42 0.44 0.41 0.33 1.0 Non detected. 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
rabelomycin 43 0.44 0.41 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
gaudimycin C 44 0.44 0.42 0.32 1.0 Non detected. 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
Benzylpenicillin 45 0.44 0.41 0.32 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
thalnumycin B 47 0.42 0.39 0.3 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
UWM6 48 0.42 0.41 0.29 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 0.41 0.4 0.27 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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