Violanone - ≥98% , CAS No.52250-38-1

CAS: 52250-38-1 Cat. No.: V956829 PubChem CID: 24772948

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC)O
• IUPAC Name: 7-hydroxy-3-(3-hydroxy-2,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one
• InChIKey: ILOKNKKFXJKHMB-UHFFFAOYSA-N
• INCHI: 1S/C17H16O6/c1-21-13-6-5-10(17(22-2)16(13)20)12-8-23-14-7-9(18)3-4-11(14)15(12)19/h3-7,12,18,20H,8H2,1-2H3
• Isomeric SMILES: COC1=C(C(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC)O
• PubChem CID: 24772948

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass O-methylated isoflavonoids
        • Level5 4'-O-methylated isoflavonoids
          • Level6 3'-hydroxy,4'-methoxyisoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: O-methylated isoflavonoids
• Intermediate Tree Nodes: 4'-O-methylated isoflavonoids
• Direct Parent: 3'-hydroxy,4'-methoxyisoflavonoids
• Alternative Parents: 2'-O-methylated isoflavonoids Isoflavanones Isoflavanols Hydroxyisoflavonoids Chromones Dimethoxybenzenes Methoxyphenols Phenoxy compounds Anisoles Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3'-hydroxy,4'-methoxyisoflavonoid - 2p-methoxyisoflavonoid-skeleton - Isoflavanol - Hydroxyisoflavonoid - Isoflavanone - Isoflavan - Chromone - Chromane - Benzopyran - Methoxyphenol - M-dimethoxybenzene - Dimethoxybenzene - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Ketone - Oxacycle - Ether - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3'-hydroxy,4'-methoxyisoflavonoids. These are isoflavonoids carrying a methoxy group attached to the C4' atom, as well as a hydroxyl group at the C3'-position of the isoflavonoid backbone.
• External Descriptors: Isoflavonoids

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: 316.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 316.095 Da
• Monoisotopic Mass: 316.095 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 427.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1