Dehydrosilybin , CAS No.25166-14-7

CAS: 25166-14-7 Cat. No.: D1298253 Peso molecular: 480.4 Número EC: 110-052-7

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
• IUPAC Name: 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
• InChIKey: BVKQRAYKLBRNIK-UHFFFAOYSA-N
• INCHI: 1S/C25H20O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,24,26-29,31H,10H2,1H3
• Peso molecular: 480.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Clase Flavonolignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Clase: Flavonolignans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavonolignans
• Alternative Parents: Flavonols 3-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Phenylbenzo-1,4-dioxanes Chromones Methoxyphenols Benzo-1,4-dioxanes Phenoxy compounds Methoxybenzenes Anisoles 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Para dioxins Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Polyols Hydrocarbon derivatives Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonolignan - 3-hydroxyflavone - 3-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Flavone - Hydroxyflavonoid - 2-phenylbenzo-1,4-dioxane - Phenylbenzodioxane - Chromone - Benzo-1,4-dioxane - Benzodioxane - Benzopyran - Methoxyphenol - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Phenol - Pyranone - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Para-dioxin - Pyran - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Heteroaromatic compound - Oxacycle - Organoheterocyclic compound - Polyol - Ether - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Primary alcohol - Organooxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as flavonolignans. These are non-conventional lignans that derived from flavonoids. They are characterized by a p-dioxin ring substituted at one carbon atom by a C3C6 (phenylpropan) group and fused to the B-ring of the 2-phenylchromene moiety.
• 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: 480.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 480.106 Da
• Monoisotopic Mass: 480.106 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 816.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1