androstanol - Moligand™ , Antagonist of Constitutive androstane receptor, CAS No.7657-50-3, Antagonist of Constitutive androstane receptor

CAS: 7657-50-3 Cat. No.: A607644 분자식: C₁₉H₃₂O 분자량: 276.46 EC 번호: 148-951-1

GRADE & PURITY Moligand™, ≥98%

Synonyms

CHEBI:79998 | DTXSID701316180 | 5alpha-Androstan-3alpha-ol | BIDD:PXR0117 | Androstanol | 3-Androstanol | GTPL2760 | Spectrum5_002031 | (3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

5α-Androstan-3α-ol is a γ-aminobutyric acid (GABA) receptor agonist. It inhibits the transcriptional activity of the orphan nuclear receptor CAR (constitutive androstane receptor). By binding to CAR and promoting its dissociation from coactivator proteins, 5α-Androstan-3α-ol negatively regulates CAR's activity. This compound is useful for studying hormone metabolism and drug detoxification mechanisms mediated by nuclear receptors.

Specifications

동의어

CHEBI:79998 | DTXSID701316180 | 5alpha-Androstan-3alpha-ol | BIDD:PXR0117 | Androstanol | 3-Androstanol | GTPL2760 | Spectrum5_002031 | (3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3

사양 및 순도

Moligand™, ≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

ANTAGONIST

작동 메커니즘

Antagonist of Constitutive androstane receptor

순수함

≥98%

이름과 식별자

정식 스마일

O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C

IUPAC Name

(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

InChIKey

DJTOLSNIKJIDFF-PHFHYRSDSA-N

INCHI

1S/C19H32O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13-17,20H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1

이성체 SMILES

C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4C[C@@H](CC[C@@]4([C@H]3CC2)C)O

분자량

276.46

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Steroids and steroid derivatives
• Subclass: Androstane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Androgens and derivatives
• Alternative Parents: 3-alpha-hydroxysteroids Secondary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Androgen-skeleton - 3-alpha-hydroxysteroid - Hydroxysteroid - 3-hydroxysteroid - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.
• External Descriptors: Androstane 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

관련 대상(인간)

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)

관련 대상(비인간)

Nr1i3 Constitutive androstane receptor (427 Activities)

Discover Target: Nr1i3

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 276.500 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 276.245 Da
• Monoisotopic Mass: 276.245 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 391.000
• 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