citrin - ≥98% , CAS No.489-33-8

CAS: 489-33-8 Cat. No.: C664251 PubChem CID: 5489485

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O
• IUPAC Name: 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxychromen-4-one
• InChIKey: IBXCKSUZOFKGSB-UHFFFAOYSA-N
• INCHI: 1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3
• Isomeric SMILES: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O
• Alternate CAS: 489-33-8
• PubChem CID: 5489485

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: 3'-O-methylated flavonoids 8-O-methylated flavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Chromones Methoxyphenols Phenoxy compounds Methoxybenzenes Anisoles 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives Alkyl aryl ethers Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-hydroxyflavone - 3p-methoxyflavonoid-skeleton - 8-methoxyflavonoid-skeleton - 3-hydroxyflavonoid - 4'-hydroxyflavonoid - Hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Chromone - Benzopyran - Methoxyphenol - 1-benzopyran - Methoxybenzene - Phenol ether - Anisole - Phenoxy compound - Pyranone - Phenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Pyran - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous acid - Oxacycle - Organoheterocyclic compound - Polyol - Ether - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - 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: Flavones and Flavonols

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 346.300 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 346.069 Da
• Monoisotopic Mass: 346.069 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 547.000
• 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