SeMPI 2.0

Cluster scaffolds:

* O * * OH * O * OH * O * O * O * * O * OH * OH * HO * * * * O * * * OH * O * *

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
stambomycin C 0 0.57 0.45 0.55 1.0 6-Ring:1/1 MIBiG Source C/C1=C/C(CCCC(C)C)C(O)C(O)CCC(C)CC(O)CC(O)C(C)CCC(O)C(C)C(O)CCCC(O)CC(O)/C=C\C(C)OC(=O)CC2(O)OC(C[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3O)C2C)C(C)C(O)/C(C)=C\C=C/CC(O)C(C)C(O)CCCC(O)CC1O view stambomycin C OH OH OH OH OH OH OH OH O O OH O O O OH N OH HO OH OH OH OH
stambomycin B 1 0.57 0.44 0.55 1.0 6-Ring:1/1 MIBiG Source C/C1=C/C(CCCCC(C)C)C(O)C(O)CCC(C)CC(O)CC(O)C(C)CCC(O)C(C)C(O)CCCC(O)CC(O)/C=C\C(C)OC(=O)CC2(O)OC(C[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3O)C2C)C(C)C(O)/C(C)=C\C=C/CC(O)C(C)C(O)CCCC(O)CC1O view stambomycin B OH OH OH OH OH OH OH OH O O OH O O O OH N OH HO OH OH OH OH
stambomycin A 2 0.57 0.44 0.55 1.0 6-Ring:1/1 MIBiG Source CCC(C)CCCC1/C=C(/C)C(O)CC(O)CCCC(O)C(C)C(O)C/C=C\C=C(\C)C(O)C(C)C2C[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3O)C(C)C(O)(CC(=O)OC(C)/C=C\C(O)CC(O)CCCC(O)C(C)C(O)CCC(C)C(O)CC(O)CC(C)CCC(O)C1O)O2 view stambomycin A OH OH OH OH OH O O OH N OH OH O O OH OH OH OH HO HO HO HO O
stambomycin D 3 0.57 0.44 0.55 1.0 6-Ring:1/1 MIBiG Source CCCCCCC1/C=C(/C)C(O)CC(O)CCCC(O)C(C)C(O)C/C=C\C=C(\C)C(O)C(C)C2C[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3O)C(C)C(O)(CC(=O)OC(C)/C=C\C(O)CC(O)CCCC(O)C(C)C(O)CCC(C)C(O)CC(O)CC(C)CCC(O)C1O)O2 view stambomycin D OH OH OH OH OH O O OH N OH OH O O OH OH OH OH HO HO HO HO O
halstoctacosanolide 4 0.57 0.47 0.54 1.0 6-Ring:1/1 MIBiG Source CCC(O)C(C)C(O)CC(O)C(O)/C=C(\C)CC(C)C1CC(O)C(C)/C=C\C=C/CC(C)C(=O)CC2CCC(C)C(O)(C/C=C(C)\C=C(\C)C(O)C(=O)/C=C(/C)C(=O)O1)O2 view halstoctacosanolide OH OH OH OH HO O OH OH O O O O
concanamycin A 5 0.55 0.41 0.55 1.0 6-Ring:1/1 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
meridamycin 6 0.54 0.44 0.49 1.0 6-Ring:1/1 MIBiG Source CC/C1=C/C[C@@H](/C(C)=C/[C@@H](C)[C@@H](C)O)OC(=O)C2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](O)[C@H](C)[C@@H](O)C[C@@H](O)C[C@H](O)/C(C)=C\[C@@H](C)CC(C)[C@@H]1O view meridamycin OH O O N O O OH O HO HO HO OH OH H
oligomycin 7 0.53 0.48 0.53 0.67 6-Ring:2/1 MIBiG Source CC[C@@H]1/C=C\C=C/C[C@H](C)[C@@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)/C=C\C(=O)O[C@H]2[C@@H](C)[C@@H](CC1)O[C@@]1(CC[C@@H](C)[C@@H](C[C@H](C)O)O1)[C@@H]2C view oligomycin HO HO O HO O OH O O O OH O H H H
rapamycin 8 0.53 0.43 0.49 1.0 6-Ring:1/1 MIBiG Source CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C view rapamycin O OH O O O N O O OH O O OH O O H H
JBIR-100 9 0.52 0.4 0.49 1.0 6-Ring:1/1 MIBiG Source C/C1=C/C(C)C(O)C(C)C/C(C)=C\C=C/CC(C(C)C(O)C(C)C2(O)CC(OC(=O)/C=C/C(=O)O)C(C)C(C(C)C)O2)OC(=O)\C(C)=C/1 view JBIR-100 HO OH HO O O O OH O O O
brasilinolide B 10 0.52 0.4 0.49 1.0 6-Ring:1/1 MIBiG Source CCCCC(C(=O)OC)C(=O)O[C@@H]1CCC[C@H](O)[C@@H]2O[C@H]2[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)O[C@H]2C[C@H](OC)[C@H](OC)[C@H](C)O2)OC(=O)/C=C\C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@]2(O)O[C@@H](C[C@H](O)[C@H]2O)C[C@@H](O)C1 view brasilinolide B O O O O HO O OH OH O O O O O O OH OH OH OH OH O OH OH OH H H H
PM100118 11 0.5 0.4 0.45 1.0 6-Ring:1/1 MIBiG Source CCC(OC1CC(C)(O)C(OC2CCC(OC(=O)C(C)C(OC3CCC(O)C(C)O3)c3ccc4c(c3)C(=O)C=C(C)C4=O)C(C)O2)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1OC(=O)/C=C\CC(O)CC(O)CCCC(O)CCC(C)C(O)C(=O)C2(O)CC(O)CC(CC(O)CC(O)CC(O)CCCC(O)CCC1C)O2 view PM100118 O OH O O O O OH O O O O O OH OH O O OH OH OH OH O OH OH OH OH OH HO O
enniatin 45 0.2 0.4 0.09 0.0 6-Ring:0/1 MIBiG Source CCCC[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C(C)C)C(=O)N1C view enniatin O O O N O O O N O O O N
PM100117 12 0.5 0.4 0.45 1.0 6-Ring:1/1 MIBiG Source CCC(OC1CC(C)(O)C(OC2OC(C)C(OC(=O)C(C)C(OC3CCC(O)C(C)O3)c3ccc4c(c3)C(=O)C=C(C)C4=O)CC2O)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1OC(=O)/C=C\CC(O)CC(O)CCCC(O)CCC(C)C(O)C(=O)C2(O)CC(O)CC(CC(O)CC(O)CC(O)CCCC(O)CCC1C)O2 view PM100117 O OH O O O O O OH O O O HO O HO OH O O OH OH HO HO O OH OH OH OH OH OH O
sanglifehrin A 13 0.5 0.44 0.43 1.0 6-Ring:1/1 MIBiG Source CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)[C@@H](C)CC/C=C/C=C(\C)[C@@H]1C/C=C\C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3cccc(O)c3)C(=O)N3CCC[C@H](N3)C(=O)O1)[C@H](C)[C@H](O)[C@@H]2C view sanglifehrin A NH O O OH OH OH O O NH O NH OH O N NH O O OH H
apoptolidin 14 0.5 0.45 0.41 1.0 6-Ring:1/1 MIBiG Source COC[C@@H](C[C@H]1O[C@@](O)([C@H](O)[C@@H]2C[C@H](OC)[C@@H](O)CC/C=C(C)\C=C/[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)[C@H](C)/C=C(C)\C=C(C)/C=C(/C)C(=O)O2)[C@H](C)[C@@H](O)[C@H]1C)OC1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1 view apoptolidin O O OH OH O OH O O O OH OH O O OH O OH O O OH O O
calyculin A 15 0.49 0.4 0.43 1.0 6-Ring:1/1 MIBiG Source COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C\C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C view calyculin A O HO OH O NH N O OH O OH HO N O O P O HO OH O N
aculeximycin 16 0.49 0.4 0.43 1.0 6-Ring:1/1 MIBiG Source CCC[C@@H](O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)[C@@H](C)[C@@H](O)[C@@H](/C=C/[C@H](O)[C@@H](C)[C@@H]1C/C=C(/C)[C@@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C[C@@H](O)[C@@H](C)[C@H](O)CC2C[C@H](O)[C@@H](O)[C@@](O)(C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O[C@H]4C[C@@H](N)[C@H](O)[C@@H](C)O4)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)CC[C@@H](O)C[C@@H](O)C/C=C(/CC)C(=O)O1)O2)CC view aculeximycin O NH2 HO O OH OH HO O O HO OH OH OH OH OH OH OH OH O O OH O NH2 OH O O O OH OH OH OH OH O O O
dephosphonocalyculin A 17 0.49 0.4 0.43 1.0 6-Ring:1/1 MIBiG Source [C-]#[N+]/C=C(C)\C=C\C=C(C)\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](OC)[C@H]1OC2(C[C@@H](O)[C@H](C)[C@H](C/C=C/c3coc([C@@H](C)CCNC(=O)[C@@H](O)[C@@H](O)[C@H](COC)N(C)C)n3)O2)C(C)(C)[C@H]1O view dephosphonocalyculin A C- N+ OH OH O O OH O NH O OH OH O N N O OH
phosphocalyculin A 18 0.47 0.39 0.4 1.0 6-Ring:1/1 MIBiG Source [C-]#[N+]/C=C(C)\C=C\C=C(C)\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](OC)[C@H]1OC2(C[C@@H](O)[C@H](C)[C@H](C/C=C/c3coc([C@@H](C)CCNC(=O)[C@@H](O)[C@@H](O)[C@H](COC)N(C)C)n3)O2)C(C)(C)[C@H]1OP(=O)(O)OP(=O)(O)O view phosphocalyculin A