Dalbergioidin - ≥97% , CAS No.30368-42-4

CAS: 30368-42-4 Cat. No.: D696198 PubChem CID: 181994

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=C(C=C(C=C3)O)O
• IUPAC Name: 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
• InChIKey: WNHXBLZBOWXNQO-UHFFFAOYSA-N
• INCHI: 1S/C15H12O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-5,10,16-19H,6H2
• Isómeros SMILES: C1C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=C(C=C(C=C3)O)O
• CAS alternativo: 30368-42-4
• PubChem CID: 181994
• Términos de entrada MeSH: 3-(2,4-dihydroxyphenyl)-5,7-dihydroxychroman-4-one;dalbergioidin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Isoflavonoids
      • Subclass Isoflavans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Isoflavonoids
• Subclass: Isoflavans
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavanones
• Alternative Parents: Isoflavanols Hydroxyisoflavonoids Chromones Resorcinols Aryl alkyl ketones Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous acids Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavanone - Isoflavanol - Hydroxyisoflavonoid - Chromone - 1-benzopyran - Chromane - Benzopyran - Resorcinol - Aryl ketone - Aryl alkyl ketone - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Ketone - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4.
• 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

Propiedades químicas y físicas

• Peso molecular: 288.250 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 288.063 Da
• Monoisotopic Mass: 288.063 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 400.000
• 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