4-[3-(dodeca-1,3-diyn-1-yl)oxiran-2-yl]butanoic acid - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.D609476, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: D609476 Cat. No.: D609476 PubChem CID: 14309407

GRADE & PURITY Moligand™

Synonyms

compound 9a

Storage

Room temperature

Specifications

Synonyms

compound 9a

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of hydroxymethylglutaryl-CoA reductase

Names and Identifiers

• Canonical Smiles: CCCCCCCCC#CC#CC1OC1CCCC(=O)O
• IUPAC Name: 4-[3-(dodeca-1,3-diyn-1-yl)oxiran-2-yl]butanoic acid
• InChIKey: XLDNBXDVNANPCY-UHFFFAOYSA-N
• INCHI: 1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-17(21-16)14-12-15-18(19)20/h16-17H,2-8,12,14-15H2,1H3,(H,19,20)
• Isomeric SMILES: CCCCCCCCC#CC#CC1C(O1)CCCC(=O)O
• PubChem CID: 14309407

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates
        • Level5 Heterocyclic fatty acids
          • Level6 Epoxy fatty acids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Heterocyclic fatty acids
• Direct Parent: Epoxy fatty acids
• Alternative Parents: Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Epoxy fatty acid - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Oxirane - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as epoxy fatty acids. These are fatty acids containing an oxirane ring as part of the aliphatic chain.
• 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)

Mechanisms of Action