5,7,3',4'-Tetrahydroxy-3,6,8-trimethoxyflavone , CAS No.61451-85-2

CAS: 61451-85-2 Cat. No.: T1303168 Molecular Weight: 376.3

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)OC)O
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6,8-trimethoxychromen-4-one
• InChIKey: AOOSHVWNBJZOEH-UHFFFAOYSA-N
• INCHI: 1S/C18H16O9/c1-24-16-11(21)10-12(22)17(25-2)14(7-4-5-8(19)9(20)6-7)27-15(10)18(26-3)13(16)23/h4-6,19-21,23H,1-3H3
• Molecular Weight: 376.3

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: 8-O-methylated flavonoids
• Alternative Parents: 3-O-methylated flavonoids 6-O-methylated flavonoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Flavones 7-hydroxyflavonoids 3-methoxychromones Catechols Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Vinylogous acids Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-methoxyflavonoid-skeleton - 6-methoxyflavonoid-skeleton - 8-methoxyflavonoid-skeleton - 3'-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Flavone - Hydroxyflavonoid - 3-methoxychromone - Chromone - Benzopyran - 1-benzopyran - Anisole - Catechol - Pyranone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Pyran - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Heteroaromatic compound - Ether - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.
• 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

Chemical and Physical Properties

• Molecular Weight: 376.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 376.079 Da
• Monoisotopic Mass: 376.079 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 591.000
• 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