n-Octyl caffeate - ≥98% , CAS No.478392-41-5

CAS: 478392-41-5 Cat. No.: O275144 Peso molecular: 292.37

GRADE & PURITY ≥98%

Synonyms

Octyl(E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Descripción general

Store at +4°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Sinónimos

Octyl(E)-3-(3, 4-dihydroxyphenyl)prop-2-enoate

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Potent antioxidant and iNOS inhibitor (IC 50 = 50 μM). Inhibits iron-catalyzed lipid peroxidation in vivo (IC 50 = 1 μM). Suppresses activation of c-Jun-N-terminal kinase and extracellular signal-regulated kinase (IC 50 = 50 μM). Chemopreventative agent.

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

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

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)O
• IUPAC Name: octyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• InChIKey: RXIINIWPQBLXAP-PKNBQFBNSA-N
• INCHI: 1S/C17H24O4/c1-2-3-4-5-6-7-12-21-17(20)11-9-14-8-10-15(18)16(19)13-14/h8-11,13,18-19H,2-7,12H2,1H3/b11-9+
• Isómeros SMILES: CCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O
• Peso molecular: 292.37
• Reaxy-Rn: 9862248
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9862248&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumaric acids and derivatives
• Alternative Parents: Fatty alcohol esters Cinnamic acid esters Styrenes Catechols Fatty acid esters 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Coumaric acid or derivatives - Fatty alcohol ester - Cinnamic acid ester - Catechol - Styrene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Phenol - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
• 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

Objetivos asociados (humanos)

BeWo (124 Activities)

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SiHa (2051 Activities)

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HepG2 (196354 Activities)

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Objetivos asociados (no humanos)

Ttr Transthyretin (14 Activities)

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pol Human immunodeficiency virus type 1 integrase (9041 Activities)

Discover Target: pol

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Leishmania panamensis (230 Activities)

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Mus musculus (284745 Activities)

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RAW264.7 (28094 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in DMSO
• Peso molecular: 292.400 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 292.167 Da
• Monoisotopic Mass: 292.167 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 314.000
• 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