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 Peso molecular: 374.56 Número EC: 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

Sinónimos

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

Especificaciones y pureza

Moligand™, ≥95%

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

AGONIST

Mecanismo de acción

Agonist of Pregnane X receptor;Agonist of Vitamin D receptor

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504763479
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763479
• Sonrisas canónicas: 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
• Isómeros 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
• Peso molecular: 374.56

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 135-139° C
• Peso molecular: 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