CHEBI:132512 - wilforidine

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ChEBI Name wilforidine
ChEBI ID CHEBI:132512
Definition A dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C36H45NO18 originally isolated from Tripterygium wilfordii.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter qingping liu
Supplier Information
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Formula C36H45NO18
Net Charge 0
Average Mass 779.740
Monoisotopic Mass 779.26366
InChI InChI=1S/C36H45NO18/c1-16(38)48-15-35-28(52-19(4)41)24(43)27-34(8,47)36(35)26(51-18(3)40)23(25(50-17(2)39)29(35)53-20(5)42)33(7,55-36)14-49-30(44)21-10-9-13-37-22(21)11-12-32(6,46)31(45)54-27/h9-10,13,23-29,43,46-47H,11-12,14-15H2,1-8H3/t23-,24+,25-,26-,27+,28+,29-,32?,33+,34+,35+,36+/m1/s1
InChIKey YISOUQSWAUFAAP-YIUQJZNOSA-N
SMILES [C@@]12([C@@H]([C@@H]([C@@]3([C@H]([C@]14[C@]([C@H]([C@@H]([C@@H]2OC(=O)C)O)OC(C(CCC5=NC=CC=C5C(OC[C@@]3(O4)C)=O)(C)O)=O)(O)C)OC(C)=O)[H])OC(C)=O)OC(=O)C)COC(C)=O
Metabolite of Species Details
Tripterygium wilfordii (NCBI:txid458696) See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
human xenobiotic metabolite
Any human metabolite produced by metabolism of a xenobiotic compound in humans.
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
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ChEBI Ontology
Outgoing wilforidine (CHEBI:132512) has role human xenobiotic metabolite (CHEBI:76967)
wilforidine (CHEBI:132512) has role plant metabolite (CHEBI:76924)
wilforidine (CHEBI:132512) is a acetate ester (CHEBI:47622)
wilforidine (CHEBI:132512) is a dihydroagarofuran sesquiterpenoid (CHEBI:71548)
wilforidine (CHEBI:132512) is a macrocyclic lactone (CHEBI:63944)
wilforidine (CHEBI:132512) is a organic heteropentacyclic compound (CHEBI:38164)
wilforidine (CHEBI:132512) is a pyridine alkaloid (CHEBI:26416)
IUPAC Name
(1S,3R,18S,19R,20R,21S,22S,23R,24R,25R,26S)-21-[(acetyloxy)methyl]-15,19,26-trihydroxy-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-triene-20,22,23,25-tetrayl tetraacetate
Manual Xref Database
C00013191 KNApSAcK
View more database links
Registry Numbers Types Sources
98618-76-9 CAS Registry Number KNApSAcK
9981759 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
14738378 PubMed citation Europe PMC
23852638 PubMed citation Europe PMC
25775786 PubMed citation Europe PMC
326529 Chinese Abstracts citation Europe PMC
Last Modified
21 November 2016