3-Oxo-5β-cholanoic Acid - Moligand™, ≥95% , Agonist of Pregnane X receptor;Agonist of Vitamin D receptor, CAS No.1553-56-6, Agonist of Pregnane X receptor;Agonist of Vitamin D receptor

CAS: 1553-56-6 Cat. No.: O351925 Molecular Weight: 374.56 EC Number: 833-832-5 PubChem CID: 5283906

GRADE & PURITY Moligand™, ≥95%

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

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

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

Store at -20°C, Argon charged

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504763479
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763479
• Canonical Smiles: CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C
• 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
• InChIKey: KIQFUORWRVZTHT-OPTMKGCMSA-N
• 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
• 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

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives

• 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

VDR Tclin Vitamin D3 receptor (1 Activities)

Discover Target: VDR

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)

Discover Target: NR1I2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

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