Heveaflavone - ≥98% , CAS No.23132-13-0

CAS: 23132-13-0 Cat. No.: H1049342 PubChem CID: 15559724

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)O
• IUPAC Name: 5-hydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
• InChIKey: NXPAGAZHSWSUFJ-UHFFFAOYSA-N
• INCHI: 1S/C33H24O10/c1-39-18-7-4-16(5-8-18)26-14-24(37)32-25(38)15-28(41-3)30(33(32)43-26)20-10-17(6-9-21(20)34)27-13-23(36)31-22(35)11-19(40-2)12-29(31)42-27/h4-15,34-35,38H,1-3H3
• Isomeric SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)O
• PubChem CID: 15559724

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Biflavonoids and polyflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Biflavonoids and polyflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Biflavonoids and polyflavonoids
• Alternative Parents: 4'-O-methylated flavonoids 7-O-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Flavones Chromones Methoxybenzenes Anisoles Phenoxy compounds Alkyl aryl ethers Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Vinylogous acids Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bi- and polyflavonoid skeleton - 4p-methoxyflavonoid-skeleton - 7-methoxyflavonoid-skeleton - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - Flavone - Hydroxyflavonoid - Chromone - Benzopyran - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Vinylogous acid - Heteroaromatic compound - Ether - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.
• 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

Chemical and Physical Properties

• Molecular Weight: 580.500 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 580.137 Da
• Monoisotopic Mass: 580.137 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1100.000
• 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