EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:77317 - SR12813

ChEBI IDCHEBI:77317
ChEBI NameSR12813
Stars
DefinitionAn organic phosphonate that is the tetraethyl ester of [2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethene-1,1-diyl]bis(phosphonic acid).
Last Modified26 February 2016
SubmitterSteve
DownloadsMolfile
FormulaC24H42O7P2
Net Charge0
Average Mass504.541
Monoisotopic Mass504.24058
SMILESCCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC
InChIInChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3
InChIKeyYQLJDECYQDRSBI-UHFFFAOYSA-N
Roles Classification
Biological Role:
pregnane X receptor agonist  An agonist that selectively binds to and activates a pregnane X receptor.
ChEBI Ontology
Outgoing Relation(s)
SR12813 (CHEBI:77317) has role pregnane X receptor agonist (CHEBI:77318)
SR12813 (CHEBI:77317) is a organic phosphonate (CHEBI:37592)
SR12813 (CHEBI:77317) is a phenols (CHEBI:33853)
IUPAC Name 
tetraethyl [2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethene-1,1-diyl]bis(phosphonate)
Synonyms  Source
SR-12813ChEBI
GW 485801KEGG COMPOUND
Manual XrefsDatabases
DB04466DrugBank
SRLPDBeChem
C15628KEGG COMPOUND
LSM-37165LINCS
Registry NumbersSources
Reaxys:11245228Reaxys
CAS:126411-39-0KEGG COMPOUND
Citations