MRS1062 - Moligand™ , Antagonist of A 1 receptor, CAS No.M612026, Antagonist of A 1 receptor

CAS: M612026 Cat. No.: M612026 PubChem CID: 18784677

GRADE & PURITY Moligand™

Synonyms

MRS-1062

Storage

Room temperature

Specifications

Synonyms

MRS-1062

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of A 1 receptor

Names and Identifiers

• Canonical Smiles: COc1ccc2c(c1)C(=O)C(C(O2)(C#Cc1ccccc1)c1ccccc1)O
• IUPAC Name: 3-hydroxy-6-methoxy-2-phenyl-2-(2-phenylethynyl)chroman-4-one
• InChIKey: ITOHYACNWAMSCT-UHFFFAOYSA-N
• INCHI: 1S/C24H18O4/c1-27-19-12-13-21-20(16-19)22(25)23(26)24(28-21,18-10-6-3-7-11-18)15-14-17-8-4-2-5-9-17/h2-13,16,23,26H,1H3
• Isomeric SMILES: COC1=CC2=C(C=C1)OC(C(C2=O)O)(C#CC3=CC=CC=C3)C4=CC=CC=C4
• PubChem CID: 18784677

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass O-methylated flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: O-methylated flavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 6-O-methylated flavonoids
• Alternative Parents: 3-hydroxyflavonoids Flavans Chromones Aryl alkyl ketones Anisoles Alkyl aryl ethers Ynones Benzene and substituted derivatives Secondary alcohols Oxacyclic compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-methoxyflavonoid-skeleton - 3-hydroxyflavonoid - Hydroxyflavonoid - Flavan - Chromone - Chromane - Benzopyran - 1-benzopyran - Anisole - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Ynone - Secondary alcohol - Ketone - Ether - Organoheterocyclic compound - Oxacycle - Alcohol - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aldehyde - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone.
• 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)

ADORA1 Tclin Adenosine receptor A1 (1 Activities)

Discover Target: ADORA1

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