Atalantoflavone , CAS No.119309-02-3

CAS: 119309-02-3 Cat. No.: A1045196 PubChem CID: 14162621

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1(C=CC2=C(O1)C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)C
• IUPAC Name: 5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
• InChIKey: YEUHAZULDUVZLA-UHFFFAOYSA-N
• INCHI: 1S/C20H16O5/c1-20(2)8-7-13-17(25-20)10-15(23)18-14(22)9-16(24-19(13)18)11-3-5-12(21)6-4-11/h3-10,21,23H,1-2H3
• Isomeric SMILES: CC1(C=CC2=C(O1)C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)C
• Alternate CAS: 119309-02-3
• PubChem CID: 14162621

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Pyranoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranoflavonoids
• Alternative Parents: Flavones 5-hydroxyflavonoids 4'-hydroxyflavonoids Pyranochromenes 2,2-dimethyl-1-benzopyrans Chromones Pyranones and derivatives Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyranoflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - Flavone - Hydroxyflavonoid - Pyranochromene - 2,2-dimethyl-1-benzopyran - Chromone - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Vinylogous acid - Heteroaromatic compound - Organoheterocyclic compound - Ether - Oxacycle - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyranoflavonoids. These are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.
• 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: 336.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 336.1 Da
• Monoisotopic Mass: 336.1 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 599.000
• 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