SeMPI 2.0

Cluster scaffolds:

NH2 NH O

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
Anatoxin-a 0 0.69 0.53 0.98 0.0 Cl:0/1 MIBiG Source CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Anatoxin-a O NH H H
mitomycin 10 0.5 0.33 0.75 0.0 Cl:0/1 MIBiG Source CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 view mitomycin O O H2N O O NH2 O N NH H H
Homoanatoxin-a 1 0.66 0.51 0.94 0.0 Cl:0/1 MIBiG Source CCC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Homoanatoxin-a O NH H H
Argimycin PIX 2 0.6 0.58 0.77 0.0 Cl:0/1 MIBiG Source C/C=C/C=C/CCC1CCCCN1 view Argimycin PIX NH
salinosporamide A 3 0.59 0.34 0.67 1.0 Cl:1/1 MIBiG Source C[C@@]12OC(=O)[C@]1(C(O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl view salinosporamide A O O OH NH O Cl
Argimycin PVI 4 0.56 0.5 0.75 0.0 Cl:0/1 MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCCC[C@H]12 view Argimycin PVI NH H H
Argimycin PV 5 0.55 0.49 0.73 0.0 Cl:0/1 MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCCC[C@]12O view Argimycin PV NH HO H
geosmin 6 0.52 0.32 0.79 0.0 Cl:0/1 MIBiG Source C[C@H]1CCC[C@@]2(C)CCCC[C@]12O view geosmin OH
albaflavenone 7 0.52 0.35 0.78 0.0 Cl:0/1 MIBiG Source CC1=C2C(=O)C[C@H](C)[C@]23CC[C@@H](C3)C1(C)C view albaflavenone O H
2-methylisoborneol 8 0.51 0.37 0.75 0.0 Cl:0/1 MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol OH
Argimycin PIII 12 0.5 0.42 0.69 0.0 Cl:0/1 MIBiG Source C/C=C/C=C/C=C/C1=NCCCC1 view Argimycin PIII N
tabtoxin 13 0.49 0.37 0.7 0.0 Cl:0/1 MIBiG Source C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC[C@]1(O)CNC1=O)C(=O)O view tabtoxin OH NH O NH2 OH NH O O OH
beta-trans-bergamotene 14 0.48 0.33 0.71 0.0 Cl:0/1 MIBiG Source C=C1CC[C@H]2C[C@@H]1[C@]2(C)CCC=C(C)C view beta-trans-bergamotene H H
huperzine A 15 0.46 0.32 0.68 0.0 Cl:0/1 MIBiG Source C/C=C1\C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2 view huperzine A NH2 O NH
(+)-eremophilene 16 0.46 0.32 0.67 0.0 Cl:0/1 MIBiG Source C=C(C)C1CCC2=CCCC(C)C2(C)C1 view (+)-eremophilene
brefeldin A 35 0.41 0.33 0.57 0.0 Cl:0/1 MIBiG Source C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C\C(=O)O1 view brefeldin A HO HO O O H H
lycosantalonol 37 0.4 0.32 0.57 0.0 Cl:0/1 MIBiG Source CC(C)=CCCC(C)(O)C(=O)CC[C@]1(C)C2CC3C(C2)C31C view lycosantalonol HO O
dehydrocurvularin 38 0.4 0.32 0.56 0.0 Cl:0/1 MIBiG Source C[C@H]1CCC/C=C\C(=O)c2c(O)cc(O)cc2CC(=O)O1 view dehydrocurvularin O OH OH O O
2-hydroxyethylclavam 17 0.46 0.35 0.66 0.0 Cl:0/1 MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam O O HO N H
coelimycin P1 18 0.46 0.37 0.65 0.0 Cl:0/1 MIBiG Source C/C=C/C(=O)/C1=C/C(=C2/C=CCCN2)SCC(NC(C)=O)C(=O)O1 view coelimycin P1 O NH S NH O O O
thienamycin 19 0.46 0.36 0.65 0.0 Cl:0/1 MIBiG Source C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCN)C[C@H]12 view thienamycin OH O N O HO S NH2 H
indigoidine 20 0.45 0.33 0.65 0.0 Cl:0/1 MIBiG Source NC1=C/C(=C2/C=C(N)C(=O)NC2=O)C(=O)NC1=O view indigoidine NH2 NH2 O NH O O NH O
valclavam 21 0.45 0.35 0.63 0.0 Cl:0/1 MIBiG Source CC(C)C(N)C(=O)NC(C(=O)O)C(O)CC1CN2C(=O)CC2O1 view valclavam NH2 O NH O OH OH N O O
bacilysin 22 0.45 0.42 0.58 0.0 Cl:0/1 MIBiG Source C[C@H](N)C(=O)OC(=O)[C@@H](N)CC1CCC(=O)[C@@H]2O[C@H]12 view bacilysin NH2 O O O NH2 O O H H
mycosporine glycine 23 0.44 0.33 0.64 0.0 Cl:0/1 MIBiG Source COC1=C(NCC(=O)O)C[C@@](O)(CO)CC1=O view mycosporine glycine O NH O OH OH OH O
Alanylclavam 24 0.44 0.36 0.62 0.0 Cl:0/1 MIBiG Source N[C@@H](C[C@H]1CN2C(=O)C[C@@H]2O1)C(=O)O view Alanylclavam NH2 N O O O HO H
Xenocoumacin II 25 0.44 0.35 0.61 0.0 Cl:0/1 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
A-factor 26 0.43 0.34 0.61 0.0 Cl:0/1 MIBiG Source CC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO view A-factor O O O HO
shanorellin 34 0.41 0.32 0.58 0.0 Cl:0/1 MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin HO OH O O
terrein 27 0.43 0.37 0.59 0.0 Cl:0/1 MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein O OH OH
SCB1 28 0.42 0.32 0.61 0.0 Cl:0/1 MIBiG Source CC(C)CCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB1 OH O O HO
SCB2 29 0.42 0.32 0.61 0.0 Cl:0/1 MIBiG Source CCCCCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB2 OH O O HO
(-)-delta-cadinene 30 0.42 0.32 0.6 0.0 Cl:0/1 MIBiG Source CC1=C[C@H]2C(=C(C)CC[C@@H]2C(C)C)CC1 view (-)-delta-cadinene H
thiolactomycin 31 0.42 0.36 0.56 0.0 Cl:0/1 MIBiG Source C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O view thiolactomycin S O OH
9-methylstreptimidone 32 0.41 0.33 0.58 0.0 Cl:0/1 MIBiG Source C/C=C\C(C)=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 view 9-methylstreptimidone O OH O NH O
Malleilactone 33 0.41 0.32 0.58 0.0 Cl:0/1 MIBiG Source CCCCCCC/C=C(C)/C(O)=C1\C=C(C(=O)CC)OC1=O view Malleilactone OH O O O
isopenicillin N 40 0.38 0.32 0.53 0.0 Cl:0/1 MIBiG Source CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O)N2[C@H]1C(=O)O view isopenicillin N S NH O NH2 O OH O N O OH H
asperlactone 41 0.38 0.32 0.53 0.0 Cl:0/1 MIBiG Source C[C@@H]1O[C@H]1C1=C[C@H]([C@H](C)O)OC1=O view asperlactone O OH O O
Tu 3010 42 0.38 0.35 0.5 0.0 Cl:0/1 MIBiG Source C=C/C(C)=C/[C@@]1(CC(N)=O)SC(=O)C(CC)=C1O view Tu 3010 H2N O S O OH
U-68204 43 0.38 0.35 0.5 0.0 Cl:0/1 MIBiG Source C=C/C(C)=C/[C@@]1(CC)SC(=O)C(CC(N)=O)=C1O view U-68204 S O NH2 O OH
phytocassane 44 0.37 0.32 0.5 0.0 Cl:0/1 MIBiG Source C=CC1=CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)C(=O)[C@@H](O)C[C@]23C)[C@H]1C view phytocassane O O OH H H H
4-deoxygadusol 45 0.37 0.32 0.5 0.0 Cl:0/1 MIBiG Source COC1=C(O)C[C@@](O)(CO)CC1=O view 4-deoxygadusol O OH HO HO O
xenolozoyenone 46 0.37 0.34 0.49 0.0 Cl:0/1 MIBiG Source CCCCCC/C=C/C=C/C=C/C(O)=C1\C(=O)CN(O)C1=O view xenolozoyenone OH O N HO O
pyochelin 47 0.37 0.33 0.49 0.0 Cl:0/1 MIBiG Source CN1C([C@H]2CS/C(=C3\C=CC=CC3=O)N2)SC[C@H]1C(=O)O view pyochelin N S O NH S O HO
spectinomycin 48 0.36 0.34 0.47 0.0 Cl:0/1 MIBiG Source CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12 view spectinomycin NH HO NH OH O O O OH O H H H
FR900098 49 0.36 0.36 0.45 0.0 Cl:0/1 MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH
Argimycin PIV 9 0.51 0.42 0.71 0.0 Cl:0/1 MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCC[C@@H](O)[C@]12O view Argimycin PIV NH OH HO H
rhizocticin 36 0.41 0.39 0.52 0.0 Cl:0/1 MIBiG Source NC(N)=NCCCC(N)C(=O)NC(/C=C/CP(=O)(O)O)C(=O)O view rhizocticin H2N NH2 N NH2 O NH P O OH HO O HO
coronafacic acid 11 0.5 0.39 0.71 0.0 Cl:0/1 MIBiG Source CC[C@H]1C=C(C(=O)O)[C@H]2CCC(=O)[C@H]2C1 view coronafacic acid O OH O H H
istamycin 39 0.39 0.38 0.49 0.0 Cl:0/1 MIBiG Source CNC1C(OC)CC(N)C(OC2OC(CN)CCC2N)C1O view istamycin NH O NH2 O O NH2 NH2 OH

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