Coniferyl ferulate - ≥98%(HPLC) , CAS No.63644-62-2

CAS: 63644-62-2 Cat. No.: C304239 Molecular Weight: 356.38

GRADE & PURITY ≥98%(HPLC)

Synonyms

MS-25579 | SCHEMBL10054940 | 3-(4-Hydroxy-3-methoxyphenyl)allyl 3-(4-hydroxy-3-methoxyphenyl)acrylate | BDBM50185689 | PGLIMMMHQDNVRS-YZQQHVNFSA-N | Q27257982 | Coniferyl ferulate | C17855 | UNII-3SK9G87Y9Q | coniferylferulate | 3SK9G87Y9Q | A868078 | HY-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

MS-25579 | SCHEMBL10054940 | 3-(4-Hydroxy-3-methoxyphenyl)allyl 3-(4-hydroxy-3-methoxyphenyl)acrylate | BDBM50185689 | PGLIMMMHQDNVRS-YZQQHVNFSA-N | Q27257982 | Coniferyl ferulate | C17855 | UNII-3SK9G87Y9Q | coniferylferulate | 3SK9G87Y9Q | A868078 | HY-

Specifications & Purity

≥98%(HPLC)

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)C=CCOC(=O)C=CC2=CC(=C(C=C2)O)OC)O
• IUPAC Name: [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• InChIKey: PGLIMMMHQDNVRS-YZQQHVNFSA-N
• INCHI: 1S/C20H20O6/c1-24-18-12-14(5-8-16(18)21)4-3-11-26-20(23)10-7-15-6-9-17(22)19(13-15)25-2/h3-10,12-13,21-22H,11H2,1-2H3/b4-3+,10-7+
• Isomeric SMILES: COC1=C(C=CC(=C1)/C=C/COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
• Molecular Weight: 356.38
• Reaxy-Rn: 19363746
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19363746&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumaric acids and derivatives
• Alternative Parents: Cinnamic acid esters Methoxyphenols Styrenes Phenoxy compounds Methoxybenzenes Anisoles Fatty acid esters Alkyl aryl ethers 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 - Cinnamic acid ester - Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Styrene - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Fatty acid ester - Phenol - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: 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

Associated Targets(Human)

MET Tclin Hepatocyte growth factor receptor (10718 Activities)

Discover Target: MET

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MDA-MB-468 (9477 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 356.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 356.126 Da
• Monoisotopic Mass: 356.126 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 489.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1

References

1. Hui Wang, Hongwei Zhang, Xiaomei Zhang, Yichen Yin, Guiquan Ding, Xiaowen Tang, Pengyi Hou, Shiwei Sun, Wei Wang.  (2022)  Identification of coniferyl ferulate as the bioactive compound behind the xanthine oxidase inhibitory activity of Chuanxiong Rhizome.  Journal of Functional Foods,      [PMID:] [10.1016/j.jff.2022.105378]