EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:132387 - wilfornine A

ChEBI IDCHEBI:132387
ChEBI Namewilfornine A
Stars
DefinitionA sesquiterpene alkaloid that is isolated from Tripterygium wilfordii.
Last Modified13 July 2016
Submitterliuqingping
DownloadsMolfile
FormulaC45H51NO20
Net Charge0
Average Mass925.890
Monoisotopic Mass925.30044
SMILES[H][C@@]12[C@@H](OC(C)=O)[C@@]34O[C@@]1(C)COC(=O)c1cccnc1CCC(C)(OC(=O)c1ccccc1)C(=O)O[C@@]([H])([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O
InChIInChI=1S/C45H51NO20/c1-22(47)57-21-44-36(62-26(5)51)32(59-23(2)48)31-34(61-25(4)50)45(44)43(9,56)35(33(60-24(3)49)37(44)63-27(6)52)64-40(55)41(7,65-38(53)28-14-11-10-12-15-28)18-17-30-29(16-13-19-46-30)39(54)58-20-42(31,8)66-45/h10-16,19,31-37,56H,17-18,20-21H2,1-9H3/t31-,32-,33+,34-,35+,36-,37+,41?,42+,43+,44-,45+/m1/s1
InChIKeyYJDNHPICMWQYIV-UJSRMDARSA-N
Species of MetaboliteComponentSourceComments
Tripterygium wilfordii (ncbitaxon:458696) - Article (J. Nat. Prod., 64, (2001), 582)
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
wilfornine A (CHEBI:132387) has role plant metabolite (CHEBI:76924)
wilfornine A (CHEBI:132387) is a acetate ester (CHEBI:47622)
wilfornine A (CHEBI:132387) is a benzoate ester (CHEBI:36054)
wilfornine A (CHEBI:132387) is a dihydroagarofuran sesquiterpenoid (CHEBI:71548)
wilfornine A (CHEBI:132387) is a macrolide (CHEBI:25106)
wilfornine A (CHEBI:132387) is a pyridine alkaloid (CHEBI:26416)
wilfornine A (CHEBI:132387) is a sesquiterpene alkaloid (CHEBI:26657)
Manual XrefsDatabases
C00046512KNApSAcK
Registry NumbersSources
Reaxys:8821612Reaxys
CAS:345954-00-9KNApSAcK