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CHEBI:5730 - hispaglabridin A

ChEBI IDCHEBI:5730
ChEBI Namehispaglabridin A
Stars
DefinitionA member of the class of hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4' , a 3-methylbut-2-en-1-yl group at position 3' and a 2,2-dimethyl-2H-pyran group across positions 7 and 8 respectively.
Last Modified6 July 2015
DownloadsMolfile
FormulaC25H28O4
Net Charge0
Average Mass392.495
Monoisotopic Mass392.19876
SMILESCC(C)=CCc1c(O)ccc([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)c1O
InChIInChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1
InChIKeyHZHXMXSXYQCAIG-KRWDZBQOSA-N
Species of MetaboliteComponentSourceComments
Glycyrrhiza glabra (ncbitaxon:49827) - PubMed (7381508)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
hispaglabridin A (CHEBI:5730) has parent hydride (R)-isoflavan (CHEBI:36101)
hispaglabridin A (CHEBI:5730) has role plant metabolite (CHEBI:76924)
hispaglabridin A (CHEBI:5730) is a hydroxyisoflavans (CHEBI:76250)
IUPAC Name 
4-[(3R)-8,8-dimethyl-3,4-dihydro-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol
Manual XrefsDatabases
C10425KEGG COMPOUND
C00002534KNApSAcK
LMPK12080013LIPID MAPS
HMDB0038102HMDB
Registry NumbersSources
Reaxys:7495534Reaxys
CAS:68978-03-0KEGG COMPOUND
Citations