(3S,5R)-7-[(1S,2S,6R,8R)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.S608874, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: S608874 Cat. No.: S608874 PubChem CID: 56947047

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: CC[C@@H](C(=O)O[C@@H]1C[C@@H](C)C=C2C1[C@@H](CC[C@H](C[C@@H](CC(=O)[O-])O)O)[C@H](C=C2)C)C
• IUPAC Name: (3S,5R)-7-[(1S,2S,6R,8R)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
• InChIKey: QLJODMDSTUBWDW-VPUMEXOFSA-M
• INCHI: 1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/p-1/t14-,15-,16-,18+,19-,20-,21+,23?/m0/s1
• Isomeric SMILES: CC[C@H](C)C(=O)O[C@@H]1C[C@H](C=C2C1[C@H]([C@H](C=C2)C)CC[C@H](C[C@@H](CC(=O)[O-])O)O)C
• PubChem CID: 56947047

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Hydroxy acids and derivatives
      • Subclass Medium-chain hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Hydroxy acids and derivatives
• Subclass: Medium-chain hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain hydroxy acids and derivatives
• Alternative Parents: Fatty alcohols 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 salts Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic anions
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Fatty alcohol - Medium-chain hydroxy acid - Medium-chain fatty acid - Beta-hydroxy acid - Branched fatty acid - Hydroxy fatty acid - Fatty acid ester - Fatty acyl - Dicarboxylic acid or derivatives - Secondary alcohol - Carboxylic acid ester - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Alcohol - Organic oxygen compound - Organic oxide - Organooxygen compound - Carbonyl group - Organic anion - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side 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)