(6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-4,7-dihydroxy-6-[(11-phenoxyundecanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid - Moligand™ , Inhibitor of squalene synthase , CAS No.R609173, Inhibitor of squalene synthase

CAS: R609173 Cat. No.: R609173 PubChem CID: 44352891

GRADE & PURITY Moligand™

Synonyms

compound 3f

Storage

Room temperature

Specifications

Synonyms

compound 3f

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of squalene synthase

Names and Identifiers

• Canonical Smiles: CC(=O)O[C@@H]([C@@H](Cc1ccccc1)C)C(=C)CCC12OC(C(=O)O)C(C(O1)([C@@H]([C@H]2O)OC(=O)CCCCCCCCCCOc1ccccc1)C(=O)O)(O)C(=O)O
• IUPAC Name: (6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-4,7-dihydroxy-6-[(11-phenoxyundecanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• InChIKey: MNIPVWXWSPXERA-IDNZQHFXSA-N
• INCHI: 1S/C42H54O15/c1-27(33(54-29(3)43)28(2)26-30-18-12-10-13-19-30)23-24-40-34(45)35(42(57-40,39(50)51)41(52,38(48)49)36(56-40)37(46)47)55-32(44)22-16-8-6-4-5-7-9-17-25-53-31-20-14-11-15-21-31/h10-15,18-21,28,33-36,45,52H,1,4-9,16-17,22-26H2,2-3H3,(H,46,47)(H,48,49)(H,50,51)/t28-,33-,34-,35-,36?,40?,41?,42?/m1/s1
• Isomeric SMILES: C[C@H](CC1=CC=CC=C1)[C@@H](C(=C)CCC23[C@@H]([C@H](C(O2)(C(C(O3)C(=O)O)(C(=O)O)O)C(=O)O)OC(=O)CCCCCCCCCCOC4=CC=CC=C4)O)OC(=O)C
• PubChem CID: 44352891

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Pentacarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Pentacarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pentacarboxylic acids and derivatives
• Alternative Parents: Phenylpropanes Phenoxy compounds Phenol ethers Alkyl aryl ethers Fatty acid esters Ketals Oxepanes 1,3-dioxanes Alpha hydroxy acids and derivatives Monosaccharides Tertiary alcohols Tetrahydrofurans Secondary alcohols Carboxylic acid esters Carboxylic acids Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pentacarboxylic acid or derivatives - Phenylpropane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Ketal - Fatty acid ester - Oxepane - Meta-dioxane - Alpha-hydroxy acid - Monocyclic benzene moiety - Hydroxy acid - Monosaccharide - Fatty acyl - Benzenoid - Tertiary alcohol - Tetrahydrofuran - Carboxylic acid ester - Secondary alcohol - Acetal - Ether - Carboxylic acid - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.
• 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)

FDFT1 Tchem Squalene synthase (1 Activities)

Discover Target: FDFT1

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

Associated Targets(non-human)

Fdft1 Squalene synthetase (34 Activities)

Discover Target: Fdft1

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

Mus musculus (284745 Activities)

Explore this target

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

Mechanisms of Action