(3R,5R)-7-[(1S,2S,3R,6S)-2-{[(2,2-dimethylbutanoyl)oxy]methyl}-6-methyl-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.S608866, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: S608866 Cat. No.: S608866 PubChem CID: 15663484

GRADE & PURITY Moligand™

Synonyms

compound 1

Storage

Room temperature

Specifications

Synonyms

compound 1

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of hydroxymethylglutaryl-CoA reductase

Names and Identifiers

• Canonical Smiles: CCC[C@@H]1CC[C@@H]([C@@H]([C@H]1COC(=O)C(CC)(C)C)CC[C@H](C[C@H](CC(=O)O)O)O)C
• IUPAC Name: (3R,5R)-7-[(1S,2S,3R,6S)-2-{[(2,2-dimethylbutanoyl)oxy]methyl}-6-methyl-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid
• InChIKey: OCFSRHVZSAWNAA-LPYKTLRWSA-N
• INCHI: 1S/C24H44O6/c1-6-8-17-10-9-16(3)20(12-11-18(25)13-19(26)14-22(27)28)21(17)15-30-23(29)24(4,5)7-2/h16-21,25-26H,6-15H2,1-5H3,(H,27,28)/t16-,17+,18+,19+,20-,21-/m0/s1
• Isomeric SMILES: CCC[C@@H]1CC[C@@H]([C@@H]([C@H]1COC(=O)C(C)(C)CC)CC[C@H](C[C@H](CC(=O)O)O)O)C
• PubChem CID: 15663484

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbocyclic fatty acids
• Alternative Parents: Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Hydroxy fatty acids Fatty acid esters Branched fatty acids Beta hydroxy acids and derivatives Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Carbocyclic fatty acid - Medium-chain hydroxy acid - Medium-chain fatty acid - Beta-hydroxy acid - Branched fatty acid - Fatty acid ester - Hydroxy fatty acid - Dicarboxylic acid or derivatives - Hydroxy acid - Carboxylic acid ester - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic 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 (2 Activities)

Discover Target: HMGCR

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

Mechanisms of Action