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Basic Description
| Synonyms | 3-Oxo-5-beta-cholan-24-oic acid | 3-Oxo-5beta-cholan-24-oic Acid | UNII-96JBM35FXF | 3-Keto-5.beta.-cholanic acid | 3-oxo-5beta-cholanic acid | 3-Oxocholan-24-oic acid, (5.beta.)- | Q27073738 | LMST04010127 | 3-keto-5beta-cholanoic acid | 5.beta.-Cholan-2 |
|---|---|
| Specifications & Purity | Moligand™, ≥95% |
| Storage Temp | Store at -20°C |
| Shipped In |
Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available. |
| Grade | Moligand™ |
| Action Type | AGONIST |
| Mechanism of action | Agonist of Pregnane X receptor;Agonist of Vitamin D receptor |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
- Superclass Lipids and lipid-like molecules
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Steroids and steroid derivatives |
| Subclass | Bile acids, alcohols and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Bile acids, alcohols and derivatives |
| Alternative Parents | 3-oxo-5-beta-steroids Cyclic ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Bile acid, alcohol, or derivatives - 3-oxo-5-beta-steroid - Oxosteroid - 3-oxosteroid - Cyclic ketone - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. |
| External Descriptors | C24 bile acids, alcohols, and derivatives |
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Associated Targets(Human)
VDR
Tclin
Vitamin D3 receptor (1 Activities)
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
NR1I2
Tchem
Nuclear receptor subfamily 1 group I member 2 (1 Activities)
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
VDR
Tclin
Vitamin D receptor (26531 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Names and Identifiers
| Pubchem Sid | 504763479 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504763479 |
| IUPAC Name | (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid |
| INCHI | InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1 |
| InChIKey | KIQFUORWRVZTHT-OPTMKGCMSA-N |
| Smiles | CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C |
| Isomeric SMILES | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C |
| PubChem CID | 5283906 |
| Molecular Weight | 374.56 |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 J2325539 |
Certificate of Analysis | Sep 22, 2023 | O351925 |
| J2325540 |
Certificate of Analysis | Sep 22, 2023 | O351925 |
| J2325576 |
Certificate of Analysis | Sep 22, 2023 | O351925 |
| J2325575 |
Certificate of Analysis | Sep 22, 2023 | O351925 |
Chemical and Physical Properties
| Melt Point(°C) | 135-139° C |
|---|---|
| Molecular Weight | 374.600 g/mol |
| XLogP3 | 5.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 374.282 Da |
| Monoisotopic Mass | 374.282 Da |
| Topological Polar Surface Area | 54.400 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 613.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 8 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
Reviews
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