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CHEBI:132334 - wilforgine

ChEBI IDCHEBI:132334
ChEBI Namewilforgine
Stars
DefinitionA dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C41H47NO19 originally isolated from the roots of Tripterygium wilfordii.
Last Modified19 October 2016
Submitterliuqingping
DownloadsMolfile
FormulaC41H47NO19
Net Charge0
Average Mass857.815
Monoisotopic Mass857.27423
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)c1ccoc1)[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/C41H47NO19/c1-19-11-12-27-26(10-9-14-42-27)37(50)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-36(49)25-13-15-52-16-25)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h9-10,13-16,19,28-34,51H,11-12,17-18H2,1-8H3/t19-,28+,29+,30-,31+,32-,33+,34-,38-,39-,40+,41-/m0/s1
InChIKeyQFIYSPKZWOALMZ-GTVWHPQGSA-N
Species of MetaboliteComponentSourceComments
Tripterygium hypoglaucum (ncbitaxon:205465) root (BTO:0001188) PubMed (21982911)
Tripterygium wilfordii (ncbitaxon:458696) root (BTO:0001188) PubMed (23252270)
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)
wilforgine (CHEBI:132334) has role plant metabolite (CHEBI:76924)
wilforgine (CHEBI:132334) is a acetate ester (CHEBI:47622)
wilforgine (CHEBI:132334) is a dihydroagarofuran sesquiterpenoid (CHEBI:71548)
wilforgine (CHEBI:132334) is a furans (CHEBI:24129)
wilforgine (CHEBI:132334) is a macrocyclic lactone (CHEBI:63944)
wilforgine (CHEBI:132334) is a organic heteropentacyclic compound (CHEBI:38164)
wilforgine (CHEBI:132334) is a pyridine alkaloid (CHEBI:26416)
IUPAC Name 
((1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S))-20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-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 furan-3-carboxylate
Synonyms  Source
WilforginKNApSAcK
(8alpha)-8-(Acetyloxy)-O2-deacetyl-8-deoxo-O2-(3-furanylcarbonyl)evonimineKNApSAcK
Manual XrefsDatabases
124030PubChem Compound
C00013192KNApSAcK
WO9113627Patent
FR2728466Patent
Registry NumbersSources
Beilstein:78231Beilstein
Reaxys:8182777Reaxys
CAS:37239-47-7ChemIDplus
Citations