(1S,2S,5R,7R,10R,11S,15R,16S)-5-hydroxy-14-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-yl (2S)-2-methylbutanoate - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.S609498, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: S609498 Cat. No.: S609498 PubChem CID: 11756374

GRADE & PURITY Moligand™

Synonyms

compound 9

Storage

Room temperature

Specifications

Synonyms

compound 9

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]2[C@H]([C@H]3[C@@]1(C)C(CC[C@@H]1C[C@@H](O)CC(=O)O1)CC3)CC[C@H]1[C@]2(C)CC[C@H](C1)O)C
• IUPAC Name: (1S,2S,5R,7R,10R,11S,15R,16S)-5-hydroxy-14-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-yl (2S)-2-methylbutanoate
• InChIKey: CFMOEGAYJQXZMT-UQTJVAAQSA-N
• INCHI: 1S/C31H50O6/c1-5-18(2)29(35)37-27-17-26-24(10-7-20-14-21(32)12-13-30(20,26)3)25-11-8-19(31(25,27)4)6-9-23-15-22(33)16-28(34)36-23/h18-27,32-33H,5-17H2,1-4H3/t18-,19?,20+,21+,22+,23+,24-,25-,26-,27-,30-,31+/m0/s1
• Isomeric SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@H]2[C@@H](CC[C@H]3[C@@]2(CC[C@H](C3)O)C)[C@H]4[C@]1(C(CC4)CC[C@@H]5C[C@H](CC(=O)O5)O)C
• PubChem CID: 11756374

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Steroid lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid lactones
• Alternative Parents: Steroid esters Androgens and derivatives 3-alpha-hydroxysteroids Delta valerolactones Oxanes Dicarboxylic acids and derivatives Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Steroid lactone - Steroid ester - Androgen-skeleton - Androstane-skeleton - 3-hydroxysteroid - Hydroxysteroid - 3-alpha-hydroxysteroid - Delta valerolactone - Delta_valerolactone - Oxane - Dicarboxylic acid or derivatives - Cyclic alcohol - Lactone - Carboxylic acid ester - Secondary alcohol - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Alcohol - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.
• 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)

HMGCR Tclin HMG-CoA reductase (2475 Activities)

Discover Target: HMGCR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Oryctolagus cuniculus (11301 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action