(4R,6S)-6-[[2-[chloro(cyclohexyl)methyl]-4,6-dimethylphenoxy]methyl]-4-hydroxyoxan-2-one - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.R609289, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: R609289 Cat. No.: R609289 PubChem CID: 91623350

GRADE & PURITY Moligand™

Synonyms

compound 4rr

Storage

Room temperature

Specifications

Synonyms

compound 4rr

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of hydroxymethylglutaryl-CoA reductase

Names and Identifiers

• Canonical Smiles: O[C@@H]1C[C@@H](COc2c(C)cc(cc2C(C2CCCCC2)Cl)C)OC(=O)C1
• IUPAC Name: (4R,6S)-6-[[2-[chloro(cyclohexyl)methyl]-4,6-dimethylphenoxy]methyl]-4-hydroxyoxan-2-one
• InChIKey: JEIUHLQCZMJKSE-LIHHCBPRSA-N
• INCHI: 1S/C21H29ClO4/c1-13-8-14(2)21(25-12-17-10-16(23)11-19(24)26-17)18(9-13)20(22)15-6-4-3-5-7-15/h8-9,15-17,20,23H,3-7,10-12H2,1-2H3/t16-,17+,20?/m1/s1
• Isomeric SMILES: CC1=CC(=C(C(=C1)C(C2CCCCC2)Cl)OC[C@@H]3C[C@H](CC(=O)O3)O)C
• PubChem CID: 91623350

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: m-Xylenes Phenoxy compounds Delta valerolactones Alkyl aryl ethers Oxanes Secondary alcohols Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - M-xylene - Xylene - Phenol ether - Alkyl aryl ether - Delta valerolactone - Delta_valerolactone - Monocyclic benzene moiety - Oxane - Carboxylic acid ester - Secondary alcohol - Lactone - Carboxylic acid derivative - Oxacycle - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Alkyl chloride - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Alkyl halide - Organooxygen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

Associated Targets(Human)

HMGCR Tclin 3-hydroxy-3-methylglutaryl-coenzyme A reductase (1 Activities)

Discover Target: HMGCR

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