benzodrocortisone - Moligand™ , Agonist of Glucocorticoid receptor;Agonist of Mineralocorticoid receptor, CAS No.28956-89-0, Agonist of Glucocorticoid receptor;Agonist of Mineralocorticoid receptor

CAS: 28956-89-0 Cat. No.: B607992 PubChem CID: 119845

GRADE & PURITY Moligand™

Synonyms

BCV386QGUZ | SCHEMBL14935737 | US10188667, Example 00028 | DTXSID10951574 | 11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 17-benzoate | PREGN-4-ENE-3,20-DIONE, 17-(BENZOYLOXY)-11,21-DIHYDROXY-, (11.BETA.)- | BDBM323671 | GTPL9731 | AKOS040750759 | hydroco

Storage

Room temperature

Specifications

同義語

BCV386QGUZ | SCHEMBL14935737 | US10188667, Example 00028 | DTXSID10951574 | 11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 17-benzoate | PREGN-4-ENE-3,20-DIONE, 17-(BENZOYLOXY)-11,21-DIHYDROXY-, (11.BETA.)- | BDBM323671 | GTPL9731 | AKOS040750759 | hydroco

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

アクションタイプ

AGONIST

作用メカニズム

Agonist of Glucocorticoid receptor;Agonist of Mineralocorticoid receptor

名前と識別子

• カノニカル・スマイル: OCC(=O)[C@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)OC(=O)c1ccccc1
• IUPAC Name: [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxy-acetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
• InChIKey: LPEYMYDYPGRLBU-YGZHYJPASA-N
• INCHI: 1S/C28H34O6/c1-26-12-10-19(30)14-18(26)8-9-20-21-11-13-28(23(32)16-29,27(21,2)15-22(31)24(20)26)34-25(33)17-6-4-3-5-7-17/h3-7,14,20-22,24,29,31H,8-13,15-16H2,1-2H3/t20-,21-,22-,24+,26-,27-,28-/m0/s1
• 異性体SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)OC(=O)C5=CC=CC=C5)C)O
• PubChem CID: 119845

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Steroids and steroid derivatives
      • Subclass Hydroxysteroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Hydroxysteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: 21-hydroxysteroids
• Alternative Parents: Gluco/mineralocorticoids, progestogins and derivatives Steroid esters 20-oxosteroids 3-oxo delta-4-steroids 11-beta-hydroxysteroids Delta-4-steroids Benzoic acid esters Benzoyl derivatives Cyclohexenones Alpha-hydroxy ketones Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 21-hydroxysteroid - Progestogin-skeleton - Pregnane-skeleton - Steroid ester - 20-oxosteroid - 11-hydroxysteroid - 11-beta-hydroxysteroid - Oxosteroid - 3-oxosteroid - 3-oxo-delta-4-steroid - Delta-4-steroid - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Cyclohexenone - Benzenoid - Monocyclic benzene moiety - Cyclic alcohol - Alpha-hydroxy ketone - Cyclic ketone - Secondary alcohol - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aromatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.
• External Descriptors: Not available

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

関連ターゲット（人間）

NR3C1 Tclin Glucocorticoid receptor (0 Activities)

Discover Target: NR3C1

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

NR3C2 Tclin Mineralocorticoid receptor (0 Activities)

Discover Target: NR3C2

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

化学的性質と物理的性質

• 分子量: 466.600 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 466.236 Da
• Monoisotopic Mass: 466.236 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 903.000
• 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

よくある質問

How should this product be stored?

Store at room temperature.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 28956-89-0. InChIKey LPEYMYDYPGRLBU-YGZHYJPASA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.