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CHEBI:8772 - raloxifene

ChEBI IDCHEBI:8772
ChEBI Nameraloxifene
Stars
DefinitionA member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogens at positions 2, 3, and 6 have been replaced by p-hydroxyphenyl, p-[2-(piperidin-1-yl)ethoxy]benzoyl, and hydroxy groups, respectively.
Secondary ChEBI IDCHEBI:45355
Last Modified22 February 2017
DownloadsMolfile
FormulaC28H27NO4S
Net Charge0
Average Mass473.594
Monoisotopic Mass473.16608
SMILESO=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
InChIKeyGZUITABIAKMVPG-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
estrogen antagonist  A compound which inhibits or antagonises the biosynthesis or actions of estrogens.
Applications:
bone density conservation agent  An agent that inhibits bone resorption and/or favor bone mineralization and bone regeneration. Used to heal bone fractures and to treat bone diseases such as osteopenia and osteoporosis.
estrogen receptor modulator  A substance that possess antiestrogenic actions but can also produce estrogenic effects as well. It acts as complete or partial agonist or as antagonist. It can be either steroidal or nonsteroidal in structure.
estrogen antagonist  A compound which inhibits or antagonises the biosynthesis or actions of estrogens.
ChEBI Ontology
Outgoing Relation(s)
raloxifene (CHEBI:8772) has role bone density conservation agent (CHEBI:50646)
raloxifene (CHEBI:8772) has role estrogen antagonist (CHEBI:50837)
raloxifene (CHEBI:8772) has role estrogen receptor modulator (CHEBI:50739)
raloxifene (CHEBI:8772) is a N-oxyethylpiperidine (CHEBI:48737)
raloxifene (CHEBI:8772) is a 1-benzothiophenes (CHEBI:38836)
raloxifene (CHEBI:8772) is a aromatic ketone (CHEBI:76224)
raloxifene (CHEBI:8772) is a phenols (CHEBI:33853)
raloxifene (CHEBI:8772) is conjugate base of raloxifene(1+) (CHEBI:90191)
Incoming Relation(s)
raloxifene(1+) (CHEBI:90191) is conjugate acid of raloxifene (CHEBI:8772)
IUPAC Name 
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-piperidin-1-ylethoxy)phenyl]methanone
INNs  Source
raloxifeneChemIDplus
raloxifenoChemIDplus
raloxifenumChemIDplus
raloxifèneChEBI
Synonyms  Source
RaloxifeneKEGG COMPOUND
LY 139481KEGG COMPOUND
(2-(4-Hydroxyphenyl)-6-hydroxybenzo(b)thien-3-yl)(4-(2-(1-piperidinyl)ethoxy)phenyl)methanoneChemIDplus
Brand Name  Source
KeoxifeneDrugBank
Manual XrefsDatabases
C07228KEGG COMPOUND
DB00481DrugBank
EP62503Patent
US4418068Patent
RaloxifeneWikipedia
D08465KEGG DRUG
RALPDBeChem
LSM-3425LINCS
2351DrugCentral
Registry NumbersSources
Beilstein:4890356Beilstein
CAS:84449-90-1ChemIDplus