12-OXOLITHOCHOLIC ACID

US Previously Marketed

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C24H38O4
Molecular Weight	390.5561
Optical Activity	UNSPECIFIED
Defined Stereocenters	9 / 9
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

InChI

InChIKey=CVNYHSDFZXHMMJ-VPUMZWJWSA-N

InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C24H38O4
Molecular Weight	390.5561
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	9 / 9
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Overview

CYP3A4	CYP2C9	CYP2D6	hERG

OverviewOther

Other Inhibitor	Other Substrate	Other Inducer

Drug as perpetrator

Target	Modality	Activity	Metabolite	Clinical evidence
PXR 51	activator 342 Sources: https://link.springer.com/chapter/10.1007/978-90-481-3303-1_11	yes

Sourcing

Vendor/Aggregator	ID	URL
ABI Chem	AC1MIVCX
BenchChem	B520381	https://www.benchchem.com/product/b520381
Chem Scene	CS-0113974	http://www.chemscene.com/5130-29-0.html
Chemspace	CSSB00102567964	https://chem-space.com/CSSB00102567964
ChemTik	CTK1G8317
eMolecules	106942875
eNovation Chemicals	D700863	https://www.enovationchem.com/ProductDetails.asp?ProductID=D700863
iChemical	EBD3501006	http://www.ichemical.com/products/5130-29-0.html?utm_source=PubChem&utm_medium=website&utm_campaign=product%20catalogs
MedChem Express	HY-135772	https://www.medchemexpress.com/12-ketodeoxycholic-acid.html
MolPort	MolPort-047-483-289	https://www.molport.com/shop/molecule-link/MolPort-047-483-289
NovoSeek	3080612
Princeton BioMolecular Research	OSSL_327185
Smolecule	S520381	http://www.smolecule.com/products/s520381
THE BioTek	bt-260870	https://www.thebiotek.com/product/inhibitors/bt-260870
ZINC	ZINC000012493582	http://zinc15.docking.org/substances/ZINC000012493582

PubMed

Title	Date	PubMed
Biliary bile acid profiles in patients with familial adenomatous polyposis before and after colectomy.	1994-03	8173925
Biochemical epidemiology of colon cancer: effect of types of dietary fiber on fecal mutagens, acid, and neutral sterols in healthy subjects.	1989-08-15	2545348
Altered bile acid profiles in duodenal bile and urine in diabetic subjects.	1988-04	3133222

Substance Class	Chemical Created by `admin` on `Mon Mar 31 18:55:29 GMT 2025` Edited by `admin` on `Mon Mar 31 18:55:29 GMT 2025`
Record UNII	57668172Z5
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

12-OXOLITHOCHOLIC ACID

Common Name

English

12-DEHYDRODEOXYCHOLIC ACID

Preferred Name

English

3.ALPHA.-HYDROXY-12-0X0-5.BETA.-CHOLANOIC ACID

Common Name

English

CHOLAN-24-OIC ACID, 3-HYDROXY-12-OXO-, (3.ALPHA.,5.BETA.)-

Common Name

English

12-KETODEOXYCHOLIC ACID

Common Name

English

12-KETOLITHOCHOLIC ACID

Common Name

English

Code System Code Type Description

CAS

5130-29-0

Created by admin on Mon Mar 31 18:55:29 GMT 2025 , Edited by admin on Mon Mar 31 18:55:29 GMT 2025

PRIMARY

EPA CompTox

DTXSID80199300

Created by admin on Mon Mar 31 18:55:29 GMT 2025 , Edited by admin on Mon Mar 31 18:55:29 GMT 2025

PRIMARY

FDA UNII

57668172Z5

Created by admin on Mon Mar 31 18:55:29 GMT 2025 , Edited by admin on Mon Mar 31 18:55:29 GMT 2025

PRIMARY

PUBCHEM

3080612

Created by admin on Mon Mar 31 18:55:29 GMT 2025 , Edited by admin on Mon Mar 31 18:55:29 GMT 2025

PRIMARY

Details

SMILES

InChI

Approval Year

Overview

OverviewOther

Drug as perpetrator​

Sourcing

PubMed

Drug as perpetrator