SeMPI 2.0

Cluster scaffolds:

O *

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
2-methylisoborneol 0 0.58 0.44 0.58 1.0 Non detected. MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol OH
coronafacic acid 1 0.57 0.39 0.6 1.0 Non detected. 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
terreic acid 2 0.57 0.38 0.6 1.0 Non detected. MIBiG Source CC1=C(O)C(=O)[C@@H]2O[C@@H]2C1=O view terreic acid OH O O O H H
Clavam-2-carboxylate 26 0.51 0.46 0.42 1.0 Non detected. MIBiG Source O=C(O)[C@H]1CN2C(=O)C[C@@H]2O1 view Clavam-2-carboxylate O OH N O O H
thienamycin 27 0.5 0.32 0.52 1.0 Non detected. 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
methylenomycin 3 0.57 0.42 0.57 1.0 Non detected. MIBiG Source C=C1C(=O)C2(C)OC2(C)C1C(=O)O view methylenomycin O O O OH
shanorellin 4 0.56 0.39 0.58 1.0 Non detected. MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin HO OH O O
A-factor 5 0.56 0.38 0.58 1.0 Non detected. MIBiG Source CC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO view A-factor O O O HO
Anatoxin-a 6 0.55 0.37 0.58 1.0 Non detected. MIBiG Source CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Anatoxin-a O NH H H
Homoanatoxin-a 7 0.55 0.38 0.57 1.0 Non detected. MIBiG Source CCC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Homoanatoxin-a O NH H H
terrein 8 0.55 0.4 0.55 1.0 Non detected. MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein O OH OH
Xenocyloin A 9 0.54 0.34 0.58 1.0 Non detected. MIBiG Source CC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin A O OH NH
asperlactone 10 0.54 0.36 0.57 1.0 Non detected. MIBiG Source C[C@@H]1O[C@H]1C1=C[C@H]([C@H](C)O)OC1=O view asperlactone O OH O O
albaflavenone 11 0.54 0.39 0.53 1.0 Non detected. MIBiG Source CC1=C2C(=O)C[C@H](C)[C@]23CC[C@@H](C3)C1(C)C view albaflavenone O H
Xenocyloin B 12 0.53 0.32 0.57 1.0 Non detected. MIBiG Source CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin B O OH NH
geosmin 13 0.53 0.32 0.57 1.0 Non detected. MIBiG Source C[C@H]1CCC[C@@]2(C)CCCC[C@]12O view geosmin OH
Xenocyloin C 14 0.53 0.33 0.56 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
9-methylstreptimidone 15 0.53 0.34 0.55 1.0 Non detected. 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
2-hydroxyethylclavam 16 0.53 0.44 0.48 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam O O HO N H
Fosfomycin 17 0.53 0.47 0.46 1.0 Non detected. MIBiG Source C[C@@H]1O[C@@H]1P(=O)([O-])[O-].[Na+].[Na+] view Fosfomycin O P O O- O- Na+ Na+
Xenocyloin D 18 0.52 0.31 0.55 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
2,5-dialkylresorcinols 25 0.51 0.31 0.53 1.0 Non detected. MIBiG Source CC(C)CCCc1cc(O)c(C(C)C)c(O)c1 view 2,5-dialkylresorcinols OH OH
lycosantalonol 19 0.52 0.33 0.54 1.0 Non detected. MIBiG Source CC(C)=CCCC(C)(O)C(=O)CC[C@]1(C)C2CC3C(C2)C31C view lycosantalonol HO O
3-methylarginine 20 0.52 0.36 0.53 1.0 Non detected. MIBiG Source CC(CC[NH+]=C(N)N)C([NH3+])C(=O)[O-] view 3-methylarginine NH+ H2N NH2 NH3+ O O-
citrinin 21 0.52 0.35 0.52 1.0 Non detected. MIBiG Source CC1=C2C(=CO[C@H](C)[C@H]2C)C(=O)C(=C(O)O)C1=O view citrinin O O OH OH O
thiolactomycin 22 0.52 0.38 0.51 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O view thiolactomycin S O OH
(+)-T-muurolol 23 0.51 0.31 0.54 1.0 Non detected. MIBiG Source CC1=C[C@@H]2[C@@H](C(C)C)CC[C@@](C)(O)[C@@H]2CC1 view (+)-T-muurolol OH H H
SCB1 24 0.51 0.33 0.53 1.0 Non detected. MIBiG Source CC(C)CCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB1 OH O O HO
Photopyrone A 28 0.5 0.32 0.52 1.0 Non detected. MIBiG Source CCCCCCc1c(O)cc(CC(C)C)oc1=O view Photopyrone A HO O O
SCB3 29 0.5 0.31 0.52 1.0 Non detected. MIBiG Source CCC(C)CCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB3 OH O O HO
botryenalol 30 0.5 0.32 0.5 1.0 Non detected. MIBiG Source CC(=O)O[C@H]1C[C@@H](C)C(C=O)=C2[C@@H]1C(C)(C)C[C@]2(C)CO view botryenalol O O O HO H
botryendial 31 0.5 0.32 0.5 1.0 Non detected. MIBiG Source CC(=O)O[C@H]1C[C@@H](C)C(C=O)=C2[C@@H]1C(C)(C)C[C@]2(C)C=O view botryendial O O O O H
Alanylclavam 32 0.5 0.39 0.45 1.0 Non detected. 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
ebelactone 33 0.49 0.31 0.49 1.0 Non detected. MIBiG Source CC[C@@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@H](C)[C@@H]1OC(=O)[C@H]1C view ebelactone OH O O O
isoflavipucine 34 0.49 0.35 0.47 1.0 Non detected. MIBiG Source Cc1cc2c(c(=O)[nH]1)OC(C(=O)CC(C)C)O2 view isoflavipucine O NH O O O
4-deoxygadusol 35 0.49 0.36 0.46 1.0 Non detected. MIBiG Source COC1=C(O)C[C@@](O)(CO)CC1=O view 4-deoxygadusol O OH HO HO O
Phosphinothricintripeptide 36 0.49 0.38 0.44 1.0 Non detected. MIBiG Source CP(=O)([O-])CCC([NH3+])C(=O)[O-] view Phosphinothricintripeptide P O O- NH3+ O O-
2-Hydroxymethylclavam 37 0.49 0.48 0.37 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CO)CN12 view 2-Hydroxymethylclavam O O OH N H
desosamine 38 0.48 0.33 0.47 1.0 Non detected. MIBiG Source CC1CC(N(C)C)C(O)C(O)O1 view desosamine N OH OH O
desosamine 39 0.48 0.33 0.47 1.0 Non detected. MIBiG Source C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](O)O1 view desosamine N OH OH O
Tu 3010 40 0.48 0.31 0.47 1.0 Non detected. 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
beta-trans-bergamotene 41 0.47 0.33 0.44 1.0 Non detected. MIBiG Source C=C1CC[C@H]2C[C@@H]1[C@]2(C)CCC=C(C)C view beta-trans-bergamotene H H
ectoine 42 0.47 0.33 0.44 1.0 Non detected. MIBiG Source CC1=NCC[C@@H](C(=O)O)N1 view ectoine N O OH NH
clavulanic acid 43 0.47 0.39 0.39 1.0 Non detected. MIBiG Source O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 view clavulanic acid O OH HO O O N H
(-)-delta-cadinene 44 0.46 0.32 0.44 1.0 Non detected. MIBiG Source CC1=C[C@H]2C(=C(C)CC[C@@H]2C(C)C)CC1 view (-)-delta-cadinene H
(+)-eremophilene 45 0.46 0.32 0.44 1.0 Non detected. MIBiG Source C=C(C)C1CCC2=CCCC(C)C2(C)C1 view (+)-eremophilene
valclavam 46 0.46 0.31 0.44 1.0 Non detected. 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
2-Formyloxymethylclavam 47 0.45 0.41 0.35 1.0 Non detected. MIBiG Source O=COC[C@H]1CN2C(=O)C[C@@H]2O1 view 2-Formyloxymethylclavam O O N O O H
FR900098 48 0.44 0.43 0.3 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH
Argimycin PIII 49 0.42 0.31 0.35 1.0 Non detected. MIBiG Source C/C=C/C=C/C=C/C1=NCCCC1 view Argimycin PIII N

© 2018 Pharmaceutical Bioinformatics