(6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-4,7-dihydroxy-6-[(11-phenoxyundecyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid - Moligand™ , Inhibitor of squalene synthase , CAS No.R609382, Inhibitor of squalene synthase

CAS: R609382 Cat. No.: R609382 PubChem CID: 44352896

GRADE & PURITY Moligand™

Synonyms

compound 6g

Storage

Room temperature

Specifications

Sinónimos

compound 6g

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of squalene synthase

Nombres e identificadores

• Sonrisas canónicas: CC(=O)O[C@@H]([C@@H](Cc1ccccc1)C)C(=C)CCC12OC(C(=O)O)C(C(O1)([C@@H]([C@H]2O)OCCCCCCCCCCCOc1ccccc1)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-phenoxyundecyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• InChIKey: QBTROWHSMGZXCV-RQURQNPSSA-N
• INCHI: 1S/C42H56O14/c1-28(33(54-30(3)43)29(2)27-31-19-13-11-14-20-31)23-24-40-34(44)35(42(56-40,39(49)50)41(51,38(47)48)36(55-40)37(45)46)53-26-18-10-8-6-4-5-7-9-17-25-52-32-21-15-12-16-22-32/h11-16,19-22,29,33-36,44,51H,1,4-10,17-18,23-27H2,2-3H3,(H,45,46)(H,47,48)(H,49,50)/t29-,33-,34-,35-,36?,40?,41?,42?/m1/s1
• Isómeros 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)OCCCCCCCCCCCOC4=CC=CC=C4)O)OC(=O)C
• PubChem CID: 44352896

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

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

Objetivos asociados (humanos)

FDFT1 Tchem Squalene synthase (1 Activities)

Discover Target: FDFT1

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

Objetivos asociados (no humanos)

Fdft1 Squalene synthetase (34 Activities)

Discover Target: Fdft1

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

Mecanismos de acción