loading...| Preferred Name |
obeticholic acid |
|
| Synonyms |
6alpha-ethyl-3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid obeticholic acid 6-Ethyl-CDCA (3alpha,5beta,6alpha,7alpha)-6-ethyl-3,7-dihydroxycholan-24-oic acid 6-Ethylchenodeoxycholic acid 6alpha-Ethyl-chenodeoxycholic acid 6alpha-ethylchenodeoxycholic acid 6-ECDCA INT 747 INT-747 INT747 Ocaliva |
|
| Definitions |
A dihydroxy-5beta-cholanic acid that is chenodeoxycholic acid carrying an additional ethyl substituent at the 6alpha-position. A semi-synthetic bile acid which acts as a farnesoid X receptor agonist and is used for treatment of primary biliary cholangitis. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_43602 |
|
| charge |
0 |
|
| database_cross_reference |
PMID:22406511 Wikipedia:Obeticholic_acid PMID:27468093 Drug_Central:5155 PMID:25726736 PMID:27406083 PMID:23593273 PMID:26723896 PMID:25421586 PMID:27425465 PMID:26136168 Reaxys:9238543 PMID:24382005 PMID:27109453 PMID:25500425 PMID:25864227 PMID:25592258 KEGG:C15636 KEGG:D09360 PMID:25468160 PMID:26549695 PDBeChem:CHC PMID:26811456 PMID:24623154 PMID:27475255 PMID:25753820 PMID:26169861 PMID:26169860 PMID:26169862 CAS:459789-99-2 PMID:25329562 PMID:26812075 |
|
| formula |
C26H44O4 |
|
| has functional parent | ||
| has role | ||
| has_alternative_id |
CHEBI:43599 CHEBI:132971 CHEBI:41467 |
|
| has_exact_synonym |
6alpha-ethyl-3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
obeticholic acid 6-Ethyl-CDCA (3alpha,5beta,6alpha,7alpha)-6-ethyl-3,7-dihydroxycholan-24-oic acid 6-Ethylchenodeoxycholic acid 6alpha-Ethyl-chenodeoxycholic acid 6alpha-ethylchenodeoxycholic acid 6-ECDCA INT 747 INT-747 INT747 Ocaliva |
|
| has_RxCUI |
1798288 |
|
| id |
CHEBI:43602 |
|
| in_subset | ||
| inchi |
InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1 |
|
| inchikey |
ZXERDUOLZKYMJM-ZWECCWDJSA-N |
|
| label |
obeticholic acid |
|
| mass |
420.626 |
|
| monoisotopicmass |
420.32396 |
|
| notation |
CHEBI:43602 |
|
| prefixIRI |
CHEBI:43602 |
|
| prefLabel |
obeticholic acid |
|
| smiles |
C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])CC)O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C |
|
| textual definition |
A dihydroxy-5beta-cholanic acid that is chenodeoxycholic acid carrying an additional ethyl substituent at the 6alpha-position. A semi-synthetic bile acid which acts as a farnesoid X receptor agonist and is used for treatment of primary biliary cholangitis. |
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_36843 |