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CHEBI:66032 - 7-(4''-hydroxy-3''-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone

ChEBI IDCHEBI:66032
ChEBI Name7-(4''-hydroxy-3''-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone
Stars
DefinitionA ketone that is heptan-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 7, a methoxy group at position 5 and a phenyl group at position 1. Isolated from Alpinia officinarum, it exhibits antineoplastic and inhibitory activity against prostaglandin biosynthesis.
Last Modified7 April 2017
DownloadsMolfile
FormulaC21H26O4
Net Charge0
Average Mass342.435
Monoisotopic Mass342.18311
SMILESCOc1cc(CC[C@H](CC(=O)CCc2ccccc2)OC)ccc1O
InChIInChI=1S/C21H26O4/c1-24-19(12-9-17-10-13-20(23)21(14-17)25-2)15-18(22)11-8-16-6-4-3-5-7-16/h3-7,10,13-14,19,23H,8-9,11-12,15H2,1-2H3/t19-/m1/s1
InChIKeyXYIISUAVSYEQLI-LJQANCHMSA-N
Species of MetaboliteComponentSourceComments
Alpinia officinarum (ncbitaxon:199623)
root (BTO:0001188) PubMed (18484537)
rhizome (BTO:0001181) PubMed (18484537)
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.
prostaglandin antagonist  A compound that inhibits the action of prostaglandins.
Applications:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
prostaglandin antagonist  A compound that inhibits the action of prostaglandins.
ChEBI Ontology
Outgoing Relation(s)
7-(4''-hydroxy-3''-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone (CHEBI:66032) has role antineoplastic agent (CHEBI:35610)
7-(4''-hydroxy-3''-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone (CHEBI:66032) has role plant metabolite (CHEBI:76924)
7-(4''-hydroxy-3''-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone (CHEBI:66032) has role prostaglandin antagonist (CHEBI:49023)
7-(4''-hydroxy-3''-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone (CHEBI:66032) is a guaiacols (CHEBI:134251)
7-(4''-hydroxy-3''-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone (CHEBI:66032) is a ketone (CHEBI:17087)
IUPAC Name 
(5R)-7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-1-phenylheptan-3-one
Registry NumbersSources
Reaxys:18567996Reaxys
Citations