EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:69197 - 3'-deoxysappanol

ChEBI IDCHEBI:69197
ChEBI Name3'-deoxysappanol
Stars
DefinitionA homoisoflavonoid that is 3,4-dihydro-2H-1-benzopyran substituted by hydroxy groups at positions 3, 4 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R,4S-stereoisomer). It has been isolated from Caesalpinia sappan.
Last Modified12 June 2015
DownloadsMolfile
FormulaC16H16O5
Net Charge0
Average Mass288.299
Monoisotopic Mass288.09977
SMILESOc1ccc(C[C@@]2(O)COc3cc(O)ccc3[C@@H]2O)cc1
InChIInChI=1S/C16H16O5/c17-11-3-1-10(2-4-11)8-16(20)9-21-14-7-12(18)5-6-13(14)15(16)19/h1-7,15,17-20H,8-9H2/t15-,16+/m0/s1
InChIKeyIYAYKNOVHBOSPH-JKSUJKDBSA-N
Species of MetaboliteComponentSourceComments
Caesalpinia sappan (ncbitaxon:483143) heartwood (PO:0004512) PubMed (21800859) Methanolic extract of dried heart wood of C.sappan(Caesalpinia001)
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)
3'-deoxysappanol (CHEBI:69197) has role plant metabolite (CHEBI:76924)
3'-deoxysappanol (CHEBI:69197) is a homoisoflavonoid (CHEBI:86008)
3'-deoxysappanol (CHEBI:69197) is a polyphenol (CHEBI:26195)
IUPAC Name 
(3R,4S)-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-3,4,7-triol
Registry NumbersSources
Reaxys:6066396Reaxys
Citations