SeMPI 2.0

Cluster scaffolds:

NH2 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
marinophenazine B 6 0.6 0.36 0.68 1.0 Non detected. MIBiG Source CC(C)=CCC/C(C)=C/COc1cccc2nc3c(O)cccc3nc12 view marinophenazine B O N OH N
Rishirilide B 36 0.44 0.35 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
naringenin 7 0.6 0.36 0.68 1.0 Non detected. MIBiG Source O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 view naringenin O HO O OH OH
marinophenazine A 8 0.6 0.37 0.67 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-
(-)-Mellein 0 0.68 0.4 0.82 1.0 Non detected. MIBiG Source C[C@@H]1Cc2cccc(O)c2C(=O)O1 view (-)-Mellein OH O O
dehydrocurvularin 1 0.62 0.35 0.73 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 II 2 0.62 0.43 0.66 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 3 0.61 0.36 0.7 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
lasiodiplodin 4 0.61 0.36 0.7 1.0 Non detected. MIBiG Source COc1cc(O)cc2c1C(=O)O[C@@H](C)CCCCCCC2 view lasiodiplodin O HO O O
dhurrin 5 0.6 0.34 0.69 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
benzoxazinone DIMBOA 9 0.6 0.36 0.67 1.0 Non detected. MIBiG Source COc1ccc2c(c1)OC(O)C(=O)N2O view benzoxazinone DIMBOA O O OH O N OH
Xenocoumacin 1 10 0.57 0.34 0.63 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
tambromycin 11 0.56 0.34 0.62 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
gaudimycin D 12 0.55 0.34 0.6 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
7-deoxypactamycin 13 0.55 0.34 0.6 1.0 Non detected. 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
6-methylsalicyclic acid 14 0.54 0.35 0.56 1.0 Non detected. MIBiG Source Cc1cccc(O)c1C(=O)O view 6-methylsalicyclic acid OH O OH
4-hydroxy-3-nitrosobenzamide 15 0.54 0.39 0.53 1.0 Non detected. MIBiG Source NC(=O)c1ccc(O)c(N=O)c1 view 4-hydroxy-3-nitrosobenzamide H2N O OH N O
aspirochlorine 16 0.53 0.34 0.55 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
nogalonic acid methyl ester 33 0.44 0.34 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
nogalavinone 34 0.44 0.33 0.38 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 35 0.44 0.33 0.38 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
cichorine 17 0.53 0.36 0.54 1.0 Non detected. MIBiG Source COc1c(C)c(O)cc2c1CNC2=O view cichorine O OH NH O
Xenocyloin C 18 0.52 0.35 0.53 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
Xenocyloin D 19 0.52 0.35 0.52 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
nocardicin A 20 0.51 0.34 0.51 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
tomaymycin 21 0.5 0.4 0.45 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
physostigmine 22 0.49 0.34 0.47 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
Xenocyloin A 23 0.48 0.36 0.43 1.0 Non detected. MIBiG Source CC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin A O OH NH
porothramycin 24 0.47 0.34 0.43 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 B 25 0.47 0.36 0.42 1.0 Non detected. MIBiG Source CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin B O OH NH
AQ-270a 26 0.47 0.36 0.42 1.0 Non detected. MIBiG Source COc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view AQ-270a O HO O OH O
AQ-284a 27 0.47 0.37 0.41 1.0 Non detected. MIBiG Source COc1cc(OC)c2c(c1)C(=O)c1cccc(O)c1C2=O view AQ-284a O O O OH O
2,5-dialkylresorcinols 28 0.46 0.34 0.41 1.0 Non detected. MIBiG Source CC(C)CCCc1cc(O)c(C(C)C)c(O)c1 view 2,5-dialkylresorcinols OH OH
aspyridone A 29 0.46 0.36 0.39 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
azicemicin 30 0.45 0.34 0.39 1.0 Non detected. MIBiG Source COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)CC1CC(O)(C2CN2)CC(=O)C31O view azicemicin O OH O OH OH O OH NH O OH
tilivalline 31 0.45 0.35 0.38 1.0 Non detected. MIBiG Source O=C1c2cccc(O)c2N[C@@H](c2c[nH]c3ccccc23)[C@@H]2CCCN12 view tilivalline O OH NH NH N H
myxochelin B 32 0.45 0.38 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
1,6-dihydro-8-propylanthraquinone 37 0.44 0.36 0.36 1.0 Non detected. MIBiG Source CCCc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view 1,6-dihydro-8-propylanthraquinone HO O OH O
K1115A 38 0.44 0.35 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
vanchrobactin 39 0.43 0.33 0.37 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
dihydroxy tilivalline 40 0.43 0.33 0.37 1.0 Non detected. MIBiG Source O=C1c2cc(O)cc(O)c2N[C@@H](c2c[nH]c3ccccc23)[C@@H]2CCCN12 view dihydroxy tilivalline O HO OH NH NH N H
gaudimycin A 41 0.43 0.34 0.36 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
myxochelin A 42 0.43 0.34 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
gaudimycin C 43 0.43 0.34 0.35 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
dehydro tilivallin 44 0.43 0.34 0.35 1.0 Non detected. MIBiG Source O=C1c2cccc(O)c2N[C@@H](c2c[nH]c3ccccc23)[C@@H]2CC=CN12 view dehydro tilivallin O OH NH NH N H
thalnumycin A 45 0.43 0.37 0.33 1.0 Non detected. MIBiG Source CCC1C(=O)c2c(cc3cccc(O)c3c2O)CC1(C)O view thalnumycin A O OH OH HO
UWM6 46 0.43 0.36 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
thalnumycin B 47 0.42 0.33 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
rabelomycin 48 0.42 0.34 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
prejadomycin 49 0.42 0.36 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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