all-trans-4-Oxoretinoic acid - Moligand™, ≥96% , Antagonist of α 2C-adrenoceptor;Antagonist of RAR-related orphan receptor-β, CAS No.38030-57-8, Antagonist of α 2C-adrenoceptor;Antagonist of RAR-related orphan receptor-β

CAS: 38030-57-8 Cat. No.: A607513 Molecular Weight: 314.42 EC Number: 996-032-6

GRADE & PURITY Moligand™, ≥96%

Synonyms

4-Oxo-atRA | CJN45G18UA | Retinoic acid, 4-oxo- | all-trans-4-oxoretinoic acid | all-trans-4-Oxo-retinoic acid | RO-11-4824 | SCHEMBL161113 | A936796 | 4-Oxo-(9-cis,13-cis)-RetinoicAcid | 4-Oxoretinoic acid, analytical standard | 1346606-26-5 | (2E,4E,6E,

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

all-trans-4-Oxoretinoic acid is A characteristic metabolite of vitamin A that induces gene transcription by acting on riboretinoic acid receptors (RARs)

Specifications

Synonyms

4-Oxo-atRA | CJN45G18UA | Retinoic acid, 4-oxo- | all-trans-4-oxoretinoic acid | all-trans-4-Oxo-retinoic acid | RO-11-4824 | SCHEMBL161113 | A936796 | 4-Oxo-(9-cis, 13-cis)-RetinoicAcid | 4-Oxoretinoic acid, analytical standard | 1346606-26-5 | (2E, 4E, 6E,

Specifications & Purity

Moligand™, ≥96%

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

ANTAGONIST

Mechanism of action

Antagonist of α 2C-adrenoceptor;Antagonist of RAR-related orphan receptor-β

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
• IUPAC Name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
• InChIKey: GGCUJPCCTQNTJF-FRCNGJHJSA-N
• INCHI: 1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+
• Isomeric SMILES: CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
• Molecular Weight: 314.42
• Reaxy-Rn: 34795146
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34795146&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Retinoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Retinoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Retinoids
• Alternative Parents: Diterpenoids Medium-chain fatty acids Methyl-branched fatty acids Cyclohexenones Unsaturated fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Retinoic acid - Diterpenoid - Retinoid skeleton - Medium-chain fatty acid - Cyclohexenone - Methyl-branched fatty acid - Branched fatty acid - Fatty acyl - Fatty acid - Unsaturated fatty acid - Ketone - Cyclic ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof.
• External Descriptors: Retinoids

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)

RORB Tchem Nuclear receptor ROR-beta (2 Activities)

Discover Target: RORB

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

ADRA2C Tclin Alpha-2C adrenergic receptor (1 Activities)

Discover Target: ADRA2C

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 314.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 314.188 Da
• Monoisotopic Mass: 314.188 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 638.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 4
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 4
• Covalently-Bonded Unit Count: 1