Eurycarpin A - ≥97% , CAS No.166547-20-2

CAS: 166547-20-2 Cat. No.: E1020083 PubChem CID: 5317300

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

• カノニカル・スマイル: CC(=CCC1=C(C=CC(=C1O)C2=COC3=C(C2=O)C=CC(=C3)O)O)C
• IUPAC Name: 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxychromen-4-one
• InChIKey: NNCFAUGCNTZUIW-UHFFFAOYSA-N
• INCHI: 1S/C20H18O5/c1-11(2)3-5-14-17(22)8-7-13(19(14)23)16-10-25-18-9-12(21)4-6-15(18)20(16)24/h3-4,6-10,21-23H,5H2,1-2H3
• 異性体SMILES: CC(=CCC1=C(C=CC(=C1O)C2=COC3=C(C2=O)C=CC(=C3)O)O)C
• PubChem CID: 5317300
• MeSH用語: 7,2',4'-trihydroxy-3'-(3,3-dimethylallyl)isoflavone;eurycarpin A

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Isoflavonoids
      • Subclass Isoflav-2-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Isoflavonoids
• Subclass: Isoflav-2-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavones
• Alternative Parents: Hydroxyisoflavonoids Chromones Resorcinols Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyisoflavonoid - Isoflavone - Chromone - Benzopyran - 1-benzopyran - Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Phenol - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
• 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

化学的性質と物理的性質

• 分子量: 338.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 338.115 Da
• Monoisotopic Mass: 338.115 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 562.000
• 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