(1S,3R,4R,4aR,7S,8S)-4-[(benzylcarbamoyl)oxy]-8-{2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-decahydronaphthalen-1-yl 2,2-dimethylbutanoate - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.S608813, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: S608813 Cat. No.: S608813 PubChem CID: 44461899

GRADE & PURITY Moligand™

Synonyms

compound 18

Storage

Room temperature

Specifications

Synonyms

compound 18

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(=O)O[C@H]1C[C@@H](C)[C@H]([C@H]2C1[C@@H](CCC1C[C@@H](O)CC(=O)O1)[C@H](CC2)C)OC(=O)NCc1ccccc1)(C)C
• IUPAC Name: (1S,3R,4R,4aR,7S,8S)-4-[(benzylcarbamoyl)oxy]-8-{2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-decahydronaphthalen-1-yl 2,2-dimethylbutanoate
• InChIKey: ZUURLVDIZFDZJT-UQLLKHDVSA-N
• INCHI: 1S/C33H49NO7/c1-6-33(4,5)31(37)40-27-16-21(3)30(41-32(38)34-19-22-10-8-7-9-11-22)26-14-12-20(2)25(29(26)27)15-13-24-17-23(35)18-28(36)39-24/h7-11,20-21,23-27,29-30,35H,6,12-19H2,1-5H3,(H,34,38)/t20-,21+,23+,24?,25-,26+,27-,29?,30+/m0/s1
• Isomeric SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@H]([C@H]([C@H]2C1[C@H]([C@H](CC2)C)CCC3C[C@H](CC(=O)O3)O)OC(=O)NCC4=CC=CC=C4)C
• PubChem CID: 44461899

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactones
      • Subclass Delta valerolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactones
• Subclass: Delta valerolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Delta valerolactones
• Alternative Parents: Fatty acid esters Oxanes Dicarboxylic acids and derivatives Benzene and substituted derivatives Carbamate esters Secondary alcohols Carboxylic acid esters Oxacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Delta valerolactone - Fatty acid ester - Delta_valerolactone - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty acyl - Benzenoid - Oxane - Carbamic acid ester - Carboxylic acid ester - Secondary alcohol - Oxacycle - Carboxylic acid derivative - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
• 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)