SeMPI 2.0

Cluster scaffolds:

OH OH OH OH

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
botcinic acid 43 0.48 0.47 0.61 0.0 Glyco:0/3 MIBiG Source CCCC[C@H](O)/C=C/C(=O)O[C@H]1[C@H](C)O[C@](C)([C@@H](O)[C@@H](C)C(=O)O)[C@@H](O)[C@@H]1C view botcinic acid OH O O O OH O OH OH
17-deoxyaphidicolin 0 0.63 0.48 0.9 0.0 Glyco:0/3 MIBiG Source C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@@]3(C)O view 17-deoxyaphidicolin HO OH OH H H H
betaenone A 4 0.61 0.54 0.82 0.0 Glyco:0/3 MIBiG Source CCC(C)C1C2(C)C(=O)/C(=C\O)C(O)(C3CC(C)(O)CC(C)C32)C1(C)O view betaenone A O HO OH OH HO
aphidicolin 1 0.62 0.49 0.88 0.0 Glyco:0/3 MIBiG Source C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO view aphidicolin HO OH OH OH H H H
ebelactone 2 0.62 0.5 0.86 0.0 Glyco:0/3 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
Aphidicolan-16beta-ol 3 0.61 0.44 0.89 0.0 Glyco:0/3 MIBiG Source CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@@]12CC[C@@]3(C)O view Aphidicolan-16beta-ol OH H H H
3-deoxyaphidicolin 5 0.59 0.45 0.85 0.0 Glyco:0/3 MIBiG Source C[C@]12CCC[C@@](C)(CO)[C@@H]1CC[C@H]1C[C@@H]3CC12CC[C@]3(O)CO view 3-deoxyaphidicolin OH OH HO H H H
betaenone B 6 0.59 0.51 0.8 0.0 Glyco:0/3 MIBiG Source CC[C@@H](C)[C@H]1[C@](C)(O)C(=O)[C@H]2C[C@](C)(O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO view betaenone B OH O OH O OH H H
phyllocladan-16alpha-ol 7 0.58 0.43 0.84 0.0 Glyco:0/3 MIBiG Source CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]13CC(CC[C@@H]12)[C@](C)(O)C3 view phyllocladan-16alpha-ol OH H H
lycosantalonol 8 0.58 0.47 0.81 0.0 Glyco:0/3 MIBiG Source CC(C)=CCCC(C)(O)C(=O)CC[C@]1(C)C2CC3C(C2)C31C view lycosantalonol HO O
betaenone C 9 0.58 0.51 0.78 0.0 Glyco:0/3 MIBiG Source CCC(C)C1C(C)(O)C(=O)C2CC(C)(O)CC(C)C2C1(C)C(=O)/C=C\O view betaenone C OH O OH O HO
viguiepinol 10 0.57 0.44 0.82 0.0 Glyco:0/3 MIBiG Source C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]23C)C1 view viguiepinol OH H H
(+)-T-muurolol 11 0.57 0.49 0.77 0.0 Glyco:0/3 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
beta-O-Methyl-dihydrobotrydialone 12 0.56 0.42 0.69 0.5 Glyco:1/3 MIBiG Source CO[C@H]1OC(=O)[C@@]2(C)C(C)(C)C[C@@H]3[C@@H](OC(C)=O)C[C@@H](C)[C@H]1[C@@]32O view beta-O-Methyl-dihydrobotrydialone O O O O O HO H H
Abyssomicin C 13 0.55 0.42 0.79 0.0 Glyco:0/3 MIBiG Source C[C@@H]1C/C=C\[C@@H]2[C@@H](O)[C@@H]3OC4=C(C(=O)O[C@]42C[C@H]3C)C(=O)[C@H](C)C1 view Abyssomicin C OH O O O O H H H H
apotrichodiol 14 0.55 0.42 0.79 0.0 Glyco:0/3 MIBiG Source CC1=C[C@@H]2O[C@]3(CO)C[C@H](O)C[C@]3(C)[C@@]2(C)CC1 view apotrichodiol O HO HO H
nivalenol 15 0.55 0.42 0.78 0.0 Glyco:0/3 MIBiG Source CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O view nivalenol O HO HO O OH OH O H H
tautomycetin 44 0.46 0.42 0.61 0.0 Glyco:0/3 MIBiG Source C=C/C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)CC view tautomycetin O OH O HO O O OH O O O
tautomycetin 45 0.46 0.42 0.61 0.0 Glyco:0/3 MIBiG Source C=C/C(=C/C(=O)CC(C)CC(C)CCC(O)C(C)C(=O)CC(O)C(C)C(C)OC(=O)CC(O)C1=C(C)C(=O)OC1=O)CC view tautomycetin O OH O HO O O OH O O O
gulmirecin A 46 0.46 0.43 0.6 0.0 Glyco:0/3 MIBiG Source C/C=C(/C)[C@H]1C/C=C(/C)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(=O)CC(C)C)C(=O)C[C@@H](O)[C@H](C)C(=O)O1 view gulmirecin A O O HO OH OH O O O OH O O
(-)-delta-cadinene 16 0.55 0.44 0.76 0.0 Glyco:0/3 MIBiG Source CC1=C[C@H]2C(=C(C)CC[C@@H]2C(C)C)CC1 view (-)-delta-cadinene H
isotrichotriol 17 0.55 0.49 0.74 0.0 Glyco:0/3 MIBiG Source CC1=CC(O)[C@@](C)([C@@]2(C)C[C@@H](O)[C@@H](O)C23CO3)CC1 view isotrichotriol OH OH OH O
beta-trans-bergamotene 18 0.54 0.43 0.76 0.0 Glyco:0/3 MIBiG Source C=C1CC[C@H]2C[C@@H]1[C@]2(C)CCC=C(C)C view beta-trans-bergamotene H H
phytocassane 19 0.54 0.45 0.75 0.0 Glyco:0/3 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
dihydrobotrydial 20 0.54 0.47 0.72 0.0 Glyco:0/3 MIBiG Source CC(=O)O[C@H]1C[C@@H](C)[C@@H]2[C@@H](O)OC[C@@]3(C)CC(C)(C)[C@H]1[C@]23O view dihydrobotrydial O O OH O OH H H
cyclooctatin 21 0.54 0.52 0.7 0.0 Glyco:0/3 MIBiG Source CC(C)C1CCC2(C)CC3C(CO)CC(O)C3C(C)(O)C/C=C/12 view cyclooctatin HO OH HO
cycloheximide 22 0.53 0.45 0.73 0.0 Glyco:0/3 MIBiG Source C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1 view cycloheximide O OH O NH O
equisetin 23 0.52 0.44 0.72 0.0 Glyco:0/3 MIBiG Source C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1/C(=O)[C@H](CO)N(C)C1=O view equisetin OH O OH N O H H
diaphorin 47 0.43 0.44 0.52 0.0 Glyco:0/3 MIBiG Source C=C1C[C@](OC)(C(O)C(=O)NC(O)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](CC(O)CO)O2)O[C@H](C)[C@@H]1C view diaphorin O OH O NH OH HO OH OH O O
lincomycin 48 0.41 0.47 0.47 0.0 Glyco:0/3 MIBiG Source CCC[C@@H]1C[C@@H](C(=O)N[C@@H](C(C)O)C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 view lincomycin O NH OH O S OH OH HO N
nosperin 49 0.38 0.43 0.43 0.0 Glyco:0/3 MIBiG Source C=C1C[C@](OC)([C@H](O)C(=O)N/C=C/C(CO)[C@@H](O)C(C)C(=O)N2CCC[C@H]2[C@H](O)CC(N)=O)O[C@H](C)[C@@H]1C view nosperin O OH O NH HO OH O N OH H2N O O
2-methylisoborneol 24 0.52 0.44 0.71 0.0 Glyco:0/3 MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol OH
Bafilomycin B1 25 0.52 0.43 0.71 0.0 Glyco:0/3 MIBiG Source CO/C1=C/C(C)=C\[C@@H](C)[C@@H](O)[C@H](C)C/C(C)=C\C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O view Bafilomycin B1 O HO O OH HO OH O O O
botrydial 26 0.52 0.45 0.7 0.0 Glyco:0/3 MIBiG Source CC(=O)O[C@H]1C[C@@H](C)[C@H](C=O)[C@@]2(O)[C@@H]1C(C)(C)C[C@]2(C)C=O view botrydial O O O HO O H
E-837 27 0.52 0.48 0.69 0.0 Glyco:0/3 MIBiG Source C/C=C(\C)C(O)C(C)/C=C/C=C(\C)CCC(O)CC1=C(C)C(=O)C(C)(O)O1 view E-837 OH OH O OH O
Kendomycin 28 0.51 0.43 0.7 0.0 Glyco:0/3 MIBiG Source CC1=C2O[C@]3(O)C=C2C(=C(O)C1=O)[C@@H]1O[C@H](CC[C@H](C)/C=C(/C)C[C@@H](C)C[C@@H]3C)[C@H](C)[C@H](O)[C@H]1C view Kendomycin O OH OH O O OH H H
fusaridione A 29 0.51 0.42 0.7 0.0 Glyco:0/3 MIBiG Source C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)C1=C(O)N(C)[C@@H](CO)C1=O view fusaridione A O OH N OH O H H
Borrelidin 30 0.51 0.43 0.69 0.0 Glyco:0/3 MIBiG Source C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)C/C=C\C=C(\C#N)[C@H](O)[C@@H](C)C[C@H](C)C1 view Borrelidin OH O O O HO N OH
chaxamycin B 31 0.51 0.43 0.69 0.0 Glyco:0/3 MIBiG Source CC1=C2NC(=O)/C=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(/C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O view chaxamycin B NH O HO HO HO OH O OH O O H H H H H H H H H
SCB3 32 0.51 0.46 0.68 0.0 Glyco:0/3 MIBiG Source CCC(C)CCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB3 OH O O HO
sodorifen 33 0.51 0.45 0.68 0.0 Glyco:0/3 MIBiG Source C=C1[C@H](C)[C@@]2(C)C(C)=C(C)[C@](C)(C2C)[C@@H]1C view sodorifen
FD-891 34 0.51 0.46 0.67 0.0 Glyco:0/3 MIBiG Source CO[C@@H](C)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)CCC(C)[C@@H]1C/C=C\C=C/CC(O)C2O[C@H]2[C@@H](O)[C@H](C)/C=C(C)\C=C(\C)C(=O)O1 view FD-891 O OH OH HO O HO O O H
chaxamycin A 35 0.5 0.43 0.68 0.0 Glyco:0/3 MIBiG Source CC1=C2NC(=O)/C=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(/C)C(=O)c3c(O)c(C)c(O)c(c3C1=O)C2=O view chaxamycin A NH O OH OH OH OH O OH HO O O H H H H H H H H H
chaxamycin C 36 0.5 0.42 0.68 0.0 Glyco:0/3 MIBiG Source CC1=C2NC(=O)/C=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](CO)/C=C(/C)C(=O)c3c(O)c(C)c(O)c(c3C1=O)C2=O view chaxamycin C NH O OH OH OH OH OH O OH HO O O H H H H H H H H H
botryenalol 37 0.5 0.44 0.67 0.0 Glyco:0/3 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
SCB1 38 0.5 0.46 0.65 0.0 Glyco:0/3 MIBiG Source CC(C)CCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB1 OH O O HO
Aurafuron A 39 0.5 0.48 0.64 0.0 Glyco:0/3 MIBiG Source CC1=C(CC(O)/C=C\C=C\C(C)C(O)/C(C)=C/CC(C)C)OC(C)(O)C1=O view Aurafuron A OH HO O OH O
E-492 40 0.5 0.49 0.63 0.0 Glyco:0/3 MIBiG Source C/C=C(\C)C(O)C(C)/C=C/C=C/CCC(O)CC1=C(C)C(=O)C(O)(C(C)O)O1 view E-492 OH OH O OH HO O
concanamycin A 41 0.49 0.42 0.67 0.0 Glyco:0/3 MIBiG Source C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)C/C(C)=C\C=C/[C@@H]2OC)C[C@@H](O)[C@@H]1C view concanamycin A O OH OH O O O OH OH O OH
E-975 42 0.49 0.48 0.62 0.0 Glyco:0/3 MIBiG Source CC/C=C(\C)C(O)C(C)/C=C/C=C/CCC(O)CC1=C(C)C(=O)C(O)(C(C)O)O1 view E-975 OH OH O OH HO O

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