5β-Dihydro Progesterone - Moligand™, ≥98% , Agonist of Constitutive androstane receptor;Agonist of Pregnane X receptor, CAS No.128-23-4, Agonist of Constitutive androstane receptor;Agonist of Pregnane X receptor

CAS: 128-23-4 Cat. No.: D336733 Molecular Weight: 316.48

GRADE & PURITY Moligand™, ≥98%

Synonyms

5.beta.-Pregnane-3,20-dione | Pregnane-3, (5.beta.)- | Q21099648 | 105J2Q45A0 | U-2411 | DB07557 | J1.722.247C | 5beta-Dihydroprogesterone | 5 | 5.beta.-Pregnan-3,20-dione | 5-beta-pregnan-3,20 dione | 5beta-pregnan-3,20 dione | 5beta-Pregnan-3,20-dione |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

5β-Dihydro Progesterone is a metabolite of the neuroactive steroid Progesterone.

Specifications

Synonyms

5.beta.-Pregnane-3, 20-dione | Pregnane-3, (5.beta.)- | Q21099648 | 105J2Q45A0 | U-2411 | DB07557 | J1.722.247C | 5beta-Dihydroprogesterone | 5 | 5.beta.-Pregnan-3, 20-dione | 5-beta-pregnan-3, 20 dione | 5beta-pregnan-3, 20 dione | 5beta-Pregnan-3, 20-dione |

Specifications & Purity

Moligand™, ≥98%

Storage

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 Constitutive androstane receptor;Agonist of Pregnane X receptor

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504756131
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756131
• Canonical Smiles: CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C
• IUPAC Name: (5R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
• InChIKey: XMRPGKVKISIQBV-XWOJZHJZSA-N
• INCHI: 1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1
• Isomeric SMILES: CC(=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
• Molecular Weight: 316.48
• Reaxy-Rn: 2058496
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2058496&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Pregnane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Pregnane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Gluco/mineralocorticoids, progestogins and derivatives
• Alternative Parents: 20-oxosteroids 3-oxo-5-beta-steroids Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - 3-oxo-5-beta-steroid - Oxosteroid - 3-oxosteroid - Cyclic ketone - Ketone - 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 gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
• External Descriptors: C21 steroids (gluco/mineralocorticoids, progestogins) 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)

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)

NR1I3 Tchem Nuclear receptor subfamily 1 group I member 3 (1 Activities)

Discover Target: NR1I3

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

PGR Tclin Progesterone receptor (8562 Activities)

Discover Target: PGR

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

Associated Targets(non-human)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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

Nr1i3 Constitutive androstane receptor (427 Activities)

Discover Target: Nr1i3

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
• Melt Point(°C): 114-117° C
• Molecular Weight: 316.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 316.24 Da
• Monoisotopic Mass: 316.24 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 538.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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