3-Hydroxy-7-methoxyflavone , CAS No.7478-60-6

CAS: 7478-60-6 Cat. No.: H487269 Formula: C₁₆H₁₂O₄ Molecular Weight: 268.26

Synonyms

Benzenemethanol, .alpha.-methyl-, (.alpha.R)- | NSC401510 | NSC-401510 | 3-hydroxy-7-methoxy-2-phenyl-chromen-4-one | 3-hydroxy-7-methoxy-2-phenylchromen-4-one | Methyl cinnamate, (E) | 3-Hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one | UNII-0ZT4X5SA77 | ACo

Storage

Room temperature

Specifications

Synonyms

Benzenemethanol, .alpha.-methyl-, (.alpha.R)- | NSC401510 | NSC-401510 | 3-hydroxy-7-methoxy-2-phenyl-chromen-4-one | 3-hydroxy-7-methoxy-2-phenylchromen-4-one | Methyl cinnamate, (E) | 3-Hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one | UNII-0ZT4X5SA77 | ACo

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC=CC=C3)O
• IUPAC Name: 3-hydroxy-7-methoxy-2-phenylchromen-4-one
• InChIKey: IPRIGHIBTRMTDP-UHFFFAOYSA-N
• INCHI: 1S/C16H12O4/c1-19-11-7-8-12-13(9-11)20-16(15(18)14(12)17)10-5-3-2-4-6-10/h2-9,18H,1H3
• Isomeric SMILES: COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC=CC=C3)O
• WGK Germany: 3
• Molecular Weight: 268.26
• Reaxy-Rn: 237975
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=237975&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavonols
• Alternative Parents: 7-O-methylated flavonoids 3-hydroxyflavonoids Chromones Anisoles Pyranones and derivatives Alkyl aryl ethers Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-methoxyflavonoid-skeleton - 3-hydroxyflavone - 3-hydroxyflavonoid - Hydroxyflavonoid - Chromone - 1-benzopyran - Benzopyran - Anisole - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavonols. These are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-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)

KB (17409 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 268.260 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 268.074 Da
• Monoisotopic Mass: 268.074 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 409.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1