Isofraxidin - analytical standard , CAS No.486-21-5

CAS: 486-21-5 Cat. No.: I101319 Molecular Weight: 222.19 Beilstein Registry Number: 202652 EC Number: 879-621-1

GRADE & PURITY Analytical standard

Synonyms

CCG-266730 | FT-0607262 | Phytodolor | HOEVRHHMDJKUMZ-UHFFFAOYSA-N | HY-N0774 | NSC324637 | NSC-324637 | 2H-1-Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy- | 1-methylpyridine-3-carboxamide | 7-hydroxy-6,8-dimethoxy-chromen-2-one;Isofraxidin | BS-42209 | A827

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

CCG-266730 | FT-0607262 | Phytodolor | HOEVRHHMDJKUMZ-UHFFFAOYSA-N | HY-N0774 | NSC324637 | NSC-324637 | 2H-1-Benzopyran-2-one, 7-hydroxy-6, 8-dimethoxy- | 1-methylpyridine-3-carboxamide | 7-hydroxy-6, 8-dimethoxy-chromen-2-one;Isofraxidin | BS-42209 | A827

Specifications & Purity

analytical standard

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O
• IUPAC Name: 7-hydroxy-6,8-dimethoxychromen-2-one
• InChIKey: HOEVRHHMDJKUMZ-UHFFFAOYSA-N
• INCHI: 1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3
• Isomeric SMILES: COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O
• WGK Germany: 3
• Molecular Weight: 222.19
• Beilstein: 202652
• Reaxy-Rn: 202652
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=202652&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-hydroxycoumarin - Benzopyran - 1-benzopyran - Anisole - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Oxacycle - Ether - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
• External Descriptors: hydroxycoumarin

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)

SK-MEL-2 (46422 Activities)

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SK-OV-3 (52876 Activities)

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XF498 (12972 Activities)

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A549 (127892 Activities)

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KB (17409 Activities)

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Associated Targets(non-human)

P388 (20296 Activities)

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RAW264.7 (28094 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 222.190 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 222.053 Da
• Monoisotopic Mass: 222.053 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 301.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Junjun Wu, Lu Wang, Zhengkun Xie, Lina Zou, Baoxian Ye.  (2016)  Electrochemical behavior of isofraxidin at an electrodeposition reduced graphene oxide electrode and its analytical application.  Analytical Methods,  8  (7): (1473-1482).  [PMID:] [10.1039/C5AY02760H]