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CHEBI:5989 - isobutrin

ChEBI IDCHEBI:5989
ChEBI Nameisobutrin
Stars
DefinitionA member of the class of chalcones that is trans-chalcone substituted by β-D-glucopyranosyloxy groups at positions 3 and 4' and hydroxy groups at positions 4 and 2' respectively.
Last Modified8 June 2015
DownloadsMolfile
FormulaC27H32O15
Net Charge0
Average Mass596.538
Monoisotopic Mass596.17412
SMILESO=C(/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIInChI=1S/C27H32O15/c28-9-18-20(33)22(35)24(37)26(41-18)39-12-3-4-13(16(32)8-12)14(30)5-1-11-2-6-15(31)17(7-11)40-27-25(38)23(36)21(34)19(10-29)42-27/h1-8,18-29,31-38H,9-10H2/b5-1+/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKeyXOTWNDIAAITUKR-KUUXHJTOSA-N
Species of MetaboliteComponentSourceComments
Butea monosperma (ncbitaxon:56060) flower (BTO:0000469) PubMed (3725938)
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.
Applications:
anti-inflammatory agent  Any compound that has anti-inflammatory effects.
hepatoprotective agent  Any compound that is able to prevent damage to the liver.
ChEBI Ontology
Outgoing Relation(s)
isobutrin (CHEBI:5989) has functional parent trans-chalcone (CHEBI:48965)
isobutrin (CHEBI:5989) has role anti-inflammatory agent (CHEBI:67079)
isobutrin (CHEBI:5989) has role hepatoprotective agent (CHEBI:62868)
isobutrin (CHEBI:5989) has role plant metabolite (CHEBI:76924)
isobutrin (CHEBI:5989) is a chalcones (CHEBI:23086)
isobutrin (CHEBI:5989) is a monosaccharide derivative (CHEBI:63367)
isobutrin (CHEBI:5989) is a phenols (CHEBI:33853)
isobutrin (CHEBI:5989) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
5-{(1E)-3-[4-(β-D-glucopyranosyloxy)-2-hydroxyphenyl]-3-oxoprop-1-en-1-yl}-2-hydroxyphenyl β-D-glucopyranoside
Synonym  Source
3,4'-bis-β-D-glucopyranosyloxy-4,2'-dihydroxy-transchalconeChEBI
Manual XrefsDatabases
C08649KEGG COMPOUND
C00002382KNApSAcK
LMPK12120020LIPID MAPS
Registry NumbersSources
Reaxys:101892Reaxys
CAS:536-01-6KEGG COMPOUND
CAS:536-01-6ChemIDplus
Citations