Methysticin - Moligand™,≥98% , CAS No.495-85-2

CAS: 495-85-2 Cat. No.: M770642 Formule: C₁₅H₁₄O₅ Poids moléculaire: 274.27 Beilstein Registry Number: 91701 PubChem CID: 5281567

GRADE & PURITY Moligand™, ≥98%

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Methylsticin is a kavalactone isolated from the Piper methysticum . Methylsticin exhibit osteoclast formation inhibitory activity.

Specifications

Spécifications et pureté

Moligand™,≥98%

Conditions de stockage de stockage

Protected from light,Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: COC1=CC(=O)OC(C1)C=CC2=CC3=C(C=C2)OCO3
• IUPAC Name: (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one
• InChIKey: GTEXBOVBADJOQH-FWEMWIAWSA-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/b4-2+/t11-/m0/s1
• Isomères SMILES: COC1=CC(=O)O[C@H](C1)/C=C/C2=CC3=C(C=C2)OCO3
• PubChem CID: 5281567
• Poids moléculaire: 274.27
• Beilstein: 91701

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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
• Description: 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: alpha-Pyrones

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

Propriétés chimiques et physiques

• Solubilité: DMSO: 22.5 mg/mL (82.04 mM)
• Poids moléculaire: 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: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1