Obeticholic Acid (CED0004348)

Record Information

Version

1.0

Creation Date

2026-04-05 12:43:35 UTC

Update Date

2026-05-14 18:17:19 UTC

SynCED ID

CED0004348

Secondary Accession Numbers

CHEM101834

Identification

Common Name

Obeticholic Acid

Class

Small Molecule

Description

Obeticholic Acid is an organic compound with the formula C26H44O4 and an average molecular weight of 420.63 g/mol. Obeticholic Acid belongs to the bile acids, alcohols and derivatives, a subclass of steroids and steroid derivatives within the organic compounds. This compound is an agonist of the bile acid receptor (NR1H4). It is found in or released from two recorded sources: healthcare, pharmaceuticals & veterinary products used for bile therapy, and household cleaning & consumer products specifically categorized as non electric simulated smoking devices. The recorded route of exposure for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₆H₄₄O₄

Average Molecular Mass

420.634 g/mol

Monoisotopic Mass

420.324 g/mol

CAS Registry Number

459789-99-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

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

InChI Identifier

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

InChI Key

ZXERDUOLZKYMJM-ZWECCWDJSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udr-0008900000-07873c7e322163da1719	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0k9i-0009200000-736477f1e282d908944c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0596-1309000000-59cd772b30381f4e94d8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0002900000-0f29df811b998a72cfee	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ldi-1005900000-ad814776860005cf0630	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9005100000-047619c7c8d34e6d9168	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2248.0 Log mg/kg [1300:4000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000250	Bile therapy?Bile therapy involves the use of bile acids or bile-derived compounds for therapeutic purposes, often in the context of treating liver or digestive disorders.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	Not Available
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	Not Available
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	Not Available
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	Not Available
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	Not Available

Pathways

1 pathwayPathway Source: PathBank

Obeticholic acid Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Ephrin type-B receptor 3	P54754	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.337 Statistical Significance 3.40e-04 Supporting Reference Compounds 1 E-value 2.64687
Click to view 3D structure	Ephrin type-B receptor 1	P09759	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.337 Statistical Significance 3.40e-04 Supporting Reference Compounds 1 E-value 2.64687
Click to view 3D structure	Ephrin type-A receptor 2	P29317	Humans	Predicted (SEA)	Prediction Confidence Score 0.332 Applicability Domain 0.382 Statistical Significance 0.0402 Supporting Reference Compounds 611 E-value 312.876
Click to view 3D structure	Ephrin type-A receptor 2	Q03145	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.329 Applicability Domain 0.382 Statistical Significance 4.00e-04 Supporting Reference Compounds 7 E-value 3.11397
Click to view 3D structure	Oxysterols receptor LXR-beta	Q62755	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.324 Applicability Domain 0.425 Statistical Significance 2.50e-04 Supporting Reference Compounds 4 E-value 1.94623
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.322 Applicability Domain 0.621 Statistical Significance 0.0058 Supporting Reference Compounds 197 E-value 45.3082
Click to view 3D structure	Ephrin type-A receptor 8	O09127	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.337 Statistical Significance 3.00e-04 Supporting Reference Compounds 3 E-value 2.33548
Click to view 3D structure	M-phase inducer phosphatase 1	P30304	Humans	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 0.403 Statistical Significance 2.50e-04 Supporting Reference Compounds 25 E-value 1.94623
Click to view 3D structure	Hepatic sodium/bile acid cotransporter	Q14973	Humans	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 0.667 Statistical Significance 3.40e-04 Supporting Reference Compounds 17 E-value 2.64687
Click to view 3D structure	Diacylglycerol O-acyltransferase 2	Q96PD7	Humans	Predicted (SEA)	Prediction Confidence Score 0.318 Applicability Domain 1.0 Statistical Significance 5.90e-04 Supporting Reference Compounds 24 E-value 4.5931
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	Prediction Confidence Score 0.729 Applicability Domain 1.0 Statistical Significance 2.00e-05 Supporting Reference Compounds 54 E-value 0.155698
Click to view 3D structure	Bile acid receptor	Q96RI1	Humans	Predicted (SEA)	Prediction Confidence Score 0.69 Applicability Domain 1.0 Statistical Significance 9.00e-05 Supporting Reference Compounds 94 E-value 0.700643
Click to view 3D structure	CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2	Q11205	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.443 Applicability Domain 0.443 Statistical Significance 6.00e-05 Supporting Reference Compounds 1 E-value 0.467095
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q80SS6	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.424 Applicability Domain 1.0 Statistical Significance 2.00e-05 Supporting Reference Compounds 14 E-value 0.155698
Click to view 3D structure	NPC1-like intracellular cholesterol transporter 1	Q9UHC9	Humans	Predicted (SEA)	Prediction Confidence Score 0.418 Applicability Domain 0.441 Statistical Significance 2.60e-04 Supporting Reference Compounds 13 E-value 2.02408
Click to view 3D structure	Vitamin D3 receptor	P11473	Humans	Predicted (SEA)	Prediction Confidence Score 0.396 Applicability Domain 0.621 Statistical Significance 9.70e-04 Supporting Reference Compounds 41 E-value 7.55137
Click to view 3D structure	G-protein coupled receptor 183	D4A7K7	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.387 Applicability Domain 0.423 Statistical Significance 1.90e-04 Supporting Reference Compounds 2 E-value 1.47914
Click to view 3D structure	Nuclear receptor ROR-gamma	P51449	Humans	Predicted (SEA)	Prediction Confidence Score 0.386 Applicability Domain 0.441 Statistical Significance 0.0038 Supporting Reference Compounds 102 E-value 29.8941
Click to view 3D structure	Oxysterol-binding protein 1	P22059	Humans	Predicted (SEA)	Prediction Confidence Score 0.378 Applicability Domain 0.423 Statistical Significance 2.90e-04 Supporting Reference Compounds 9 E-value 2.25763
Click to view 3D structure	Oxysterol-binding protein 2	Q969R2	Humans	Predicted (SEA)	Prediction Confidence Score 0.367 Applicability Domain 0.423 Statistical Significance 3.00e-04 Supporting Reference Compounds 7 E-value 2.33548
Click to view 3D structure	Oxysterols receptor LXR-alpha	Q13133	Humans	Predicted (SEA)	Prediction Confidence Score 0.36 Applicability Domain 0.411 Statistical Significance 0.0035 Supporting Reference Compounds 76 E-value 27.3251
Click to view 3D structure	G-protein coupled receptor 183	P32249	Humans	Predicted (SEA)	Prediction Confidence Score 0.353 Applicability Domain 0.441 Statistical Significance 3.50e-04 Supporting Reference Compounds 63 E-value 2.72472
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	Prediction Confidence Score 0.347 Applicability Domain 0.667 Statistical Significance 0.0012 Supporting Reference Compounds 104 E-value 9.26406
Click to view 3D structure	3-hydroxy-3-methylglutaryl-coenzyme A reductase	P00347	Cricetulus griseus	Predicted (SEA)	Prediction Confidence Score 0.34 Applicability Domain 0.392 Statistical Significance 1.40e-04 Supporting Reference Compounds 2 E-value 1.08989
Click to view 3D structure	Ephrin type-A receptor 7	Q61772	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.337 Statistical Significance 3.40e-04 Supporting Reference Compounds 1 E-value 2.64687