Dehydroglyasperin C - ≥97% , CAS No.199331-35-6

CAS: 199331-35-6 Cat. No.: D768494 PubChem CID: 480775

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(=CCC1=C(C2=C(C=C1O)OCC(=C2)C3=C(C=C(C=C3)O)O)OC)C
• IUPAC Name: 4-[7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-2H-chromen-3-yl]benzene-1,3-diol
• InChIKey: UACNRZUVCUEUPY-UHFFFAOYSA-N
• INCHI: 1S/C21H22O5/c1-12(2)4-6-16-19(24)10-20-17(21(16)25-3)8-13(11-26-20)15-7-5-14(22)9-18(15)23/h4-5,7-10,22-24H,6,11H2,1-3H3
• Isómeros SMILES: CC(=CCC1=C(C2=C(C=C1O)OCC(=C2)C3=C(C=C(C=C3)O)O)OC)C
• CAS alternativo: 199331-35-6
• PubChem CID: 480775
• Términos de entrada MeSH: dehydroglyasperin C

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Isoflavonoids
      • Subclass O-methylated isoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Isoflavonoids
• Subclass: O-methylated isoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 5-O-methylated isoflavonoids
• Alternative Parents: Hydroxyisoflavonoids Isoflav-3-enes 1-benzopyrans Resorcinols Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-methoxyisoflavonoid-skeleton - Hydroxyisoflavonoid - Isoflav-3-ene skeleton - Benzopyran - 1-benzopyran - Anisole - Resorcinol - Alkyl aryl ether - Phenol - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Ether - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 5-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C5 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.
• 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

Propiedades químicas y físicas

• Peso molecular: 354.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 354.147 Da
• Monoisotopic Mass: 354.147 Da
• Topological Polar Surface Area: 79.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 539.000
• 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