trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde - Moligand™, ≥98% , CAS No.4206-58-0

CAS: 4206-58-0 Cat. No.: I170272 Fórmula: HOC₆H₂(OCH₃)₂CH=CHCHO Peso molecular: 208.21 Número EC: 627-731-3

GRADE & PURITY Moligand™, ≥98%

Synonyms

bmse010085 | Sinapinaldehyde | ACon1_001103 | MFCD00075980 | 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal | SCHEMBL197270 | 3,4-dimethoxy-4-hydroxycinnamaldehyde | AKOS015999009 | 2-Propenal, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (2E)- | (E)-sinapoyl aldehy

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Descripción general

Sinapaldehyde is a methoxyphenol and a selective COX-2 inhibitor (IC50: 47.8 µM) that can be extracted from various plants. Sinapaldehyde has antibacterial, anti-inflammatory, and antioxidant activities. Sinapaldehyde can scavenge DPPH free radicals (IC50: 172 μM). Sinapaldehyde is active against both Gram-negative and Gram-positive bacteria.

Specifications

Sinónimos

bmse010085 | Sinapinaldehyde | ACon1_001103 | MFCD00075980 | 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal | SCHEMBL197270 | 3,4-dimethoxy-4-hydroxycinnamaldehyde | AKOS015999009 | 2-Propenal, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (2E)- | (E)-sinapoyl aldehy

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Argon charged

Enviado en

Wet ice

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

Grado

Moligand™

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504763313
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763313
• Sonrisas canónicas: COC1=CC(=CC(=C1O)OC)C=CC=O
• IUPAC Name: (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
• InChIKey: CDICDSOGTRCHMG-ONEGZZNKSA-N
• INCHI: 1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+
• Isómeros SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C=O
• WGK Alemania: 3
• Peso molecular: 208.21
• Reaxy-Rn: 2215798
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2215798&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Dimethoxybenzenes Cinnamaldehydes Styrenes Phenoxy compounds Anisoles Alkyl aryl ethers Enals Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamaldehyde - Methoxyphenol - Dimethoxybenzene - M-dimethoxybenzene - Methoxybenzene - Anisole - Phenoxy compound - Styrene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Alpha,beta-unsaturated aldehyde - Enal - Ether - Aldehyde - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• External Descriptors: Sinapate derivatives

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

Objetivos asociados (humanos)

LoVo (4724 Activities)

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PC-3 (62116 Activities)

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SK-MEL-28 (48833 Activities)

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Objetivos asociados (no humanos)

L1210 (27553 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 104-106 °C
• Peso molecular: 208.210 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 208.074 Da
• Monoisotopic Mass: 208.074 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 213.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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