EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:69201 - 3'-deoxysappanone B

Default Structure
ChEBI IDCHEBI:69201
ChEBI Name3'-deoxysappanone B
Stars
DefinitionA homoisoflavonoid that is 2,3-dihydro-4H-1-benzopyran-4-one substituted by hydroxy groups at positions 3 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R-stereoisomer). It has been isolated from Caesalpinia sappan.
Last Modified6 February 2018
DownloadsMolfile
FormulaC16H14O5
Net Charge0
Average Mass286.283
Monoisotopic Mass286.08412
SMILESO=C1c2ccc(O)cc2OC[C@]1(O)Cc1ccc(O)cc1
InChIInChI=1S/C16H14O5/c17-11-3-1-10(2-4-11)8-16(20)9-21-14-7-12(18)5-6-13(14)15(16)19/h1-7,17-18,20H,8-9H2/t16-/m1/s1
InChIKeyPLLFWTNDXCAINR-MRXNPFEDSA-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'-deoxysappanone B (CHEBI:69201) has role plant metabolite (CHEBI:76924)
3'-deoxysappanone B (CHEBI:69201) is a homoisoflavonoid (CHEBI:86008)
3'-deoxysappanone B (CHEBI:69201) is a polyphenol (CHEBI:26195)
3'-deoxysappanone B (CHEBI:69201) is a tertiary α-hydroxy ketone (CHEBI:139592)
IUPAC Name 
(3R)-3,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-2,3-dihydro-4H-1-benzopyran-4-one
Registry NumbersSources
Reaxys:5969920Reaxys
Citations