3-(4-hydroxy-3,5-diiodobenzoyl)-2-propylchromen-4-one - Moligand™ , Inhibitor of CYP2C9, CAS No.H609186, Inhibitor of CYP2C9

CAS: H609186 Cat. No.: H609186 PubChem CID: 25113689

GRADE & PURITY Moligand™

Synonyms

compound 3

Storage

Room temperature

Specifications

Synonyms

compound 3

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of CYP2C9

Names and Identifiers

• Canonical Smiles: CCCc1oc2ccccc2c(=O)c1C(=O)c1cc(I)c(c(c1)I)O
• IUPAC Name: 3-(4-hydroxy-3,5-diiodobenzoyl)-2-propylchromen-4-one
• InChIKey: UQTXCTDQSVOMGL-UHFFFAOYSA-N
• INCHI: 1S/C19H14I2O4/c1-2-5-15-16(18(23)11-6-3-4-7-14(11)25-15)17(22)10-8-12(20)19(24)13(21)9-10/h3-4,6-9,24H,2,5H2,1H3
• Isomeric SMILES: CCCC1=C(C(=O)C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)O)I
• PubChem CID: 25113689

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Homoisoflavonoids
      • Subclass Homoisoflavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Homoisoflavonoids
• Subclass: Homoisoflavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Homoisoflavones
• Alternative Parents: Aryl-phenylketones Chromones O-iodophenols Benzoyl derivatives Pyranones and derivatives Iodobenzenes Aryl iodides Heteroaromatic compounds Oxacyclic compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Homoisoflavone - Aryl-phenylketone - Chromone - Benzopyran - 1-benzopyran - Benzoyl - 2-halophenol - 2-iodophenol - Aryl ketone - Halobenzene - Iodobenzene - Phenol - Pyranone - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Ketone - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Organoiodide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as homoisoflavones. These are homoisoflavonoids with a structure based on the chromone system. Chromone is a bicyclic compound consisting of a 1-benzopyran, which bears a ketone group at the 4-position.
• 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)

CYP2C9 Tchem Cytochrome P450 2C9 (2 Activities)

Discover Target: CYP2C9

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

Mechanisms of Action