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CHEBI:132150 - wilforine

ChEBI IDCHEBI:132150
ChEBI Namewilforine
Stars
DefinitionAn organic heteropentacyclic compound and pyridine alkaloid with formula C43H49NO18 originally isolated from the roots of Tripterygium wilfordii.
Last Modified17 June 2016
Submitterliuqingping
DownloadsMolfile
FormulaC43H49NO18
Net Charge0
Average Mass867.854
Monoisotopic Mass867.29496
SMILES[H][C@@]12[C@@H](OC(C)=O)[C@@]34O[C@@]1(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccccc1)[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/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(60-38(51)27-13-10-9-11-14-27)34(61-37(21)50)41(8,53)43(42,62-40)33(30)57-24(4)47/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3/t21-,30+,31+,32-,33+,34-,35+,36-,40-,41-,42+,43-/m0/s1
InChIKeyZOCKGJZEUVPPPI-QSNSFFMXSA-N
Species of MetaboliteComponentSourceComments
Tripterygium wilfordii (ncbitaxon:458696) root (BTO:0001188) PubMed (17250858)
Peritassa campestris (ncbitaxon:123445) root (BTO:0001188) PubMed (11738408)
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.
Application:
phytogenic insecticide  An insecticide compound naturally occurring in plants.
ChEBI Ontology
Outgoing Relation(s)
wilforine (CHEBI:132150) has role phytogenic insecticide (CHEBI:22917)
wilforine (CHEBI:132150) has role plant metabolite (CHEBI:76924)
wilforine (CHEBI:132150) is a acetate ester (CHEBI:47622)
wilforine (CHEBI:132150) is a benzoate ester (CHEBI:36054)
wilforine (CHEBI:132150) is a dihydroagarofuran sesquiterpenoid (CHEBI:71548)
wilforine (CHEBI:132150) is a macrocyclic lactone (CHEBI:63944)
wilforine (CHEBI:132150) is a organic heteropentacyclic compound (CHEBI:38164)
wilforine (CHEBI:132150) is a pyridine alkaloid (CHEBI:26416)
IUPAC Name 
(1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetoxy-21-(acetoxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7,9,11-trien-19-yl benzoate
Synonym  Source
26-DeoxywilfordineSUBMITTER
Manual XrefsDatabases
601100PubChem Compound
Registry NumbersSources
CAS:11088-09-8ChemIDplus
Citations