Methysticin - ≥98% , CAS No.20697-20-5

CAS: 20697-20-5 Cat. No.: M768923 Peso molecular: 274.27

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Methysticin, a major kavalactone present in kava extracts, is used to induce CYP1A1.

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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Tipo de acción

ACTIVATOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=O)OC(C1)C=CC2=CC3=C(C=C2)OCO3
• InChIKey: GTEXBOVBADJOQH-UHFFFAOYSA-N
• INCHI: 1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3
• Isómeros SMILES: COC1=CC(=O)OC(C1)C=CC2=CC3=C(C=C2)OCO3
• Peso molecular: 274.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Kavalactones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Kavalactones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Kavalactones
• Alternative Parents: Benzodioxoles Styrenes Dihydropyranones Vinylogous esters Enoate esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Kavalactone - Benzodioxole - Styrene - Dihydropyranone - Pyran - Benzenoid - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous ester - Lactone - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Acetal - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as kavalactones. These are lactones, which is structurally characterized by a benzene ring and a pyranone moiety, linked to each other to form a 4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one skeleton.
• 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: 274.270 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 274.084 Da
• Monoisotopic Mass: 274.084 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 428.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1