Byakangelicol - ≥99% , CAS No.26091-79-2

CAS: 26091-79-2 Cat. No.: B646694 Molecular Weight: 316.3 EC Number: 683-173-0 PubChem CID: 3055167

GRADE & PURITY ≥99%

Synonyms

Q-100330 | Byakangelicol | DTXSID70180727 | 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3,3-dimethyloxiranyl)methoxy)-4-methoxy-, (R)- | C16925 | AC-33999 | 9-[(3,3-Dimethyl-2-oxiranyl)methoxy]-4-methoxy-7H-furo[3,2-g]chromen-7-one # | BS-16330 | CHEBI:80800 |

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Byakangelicol, isolated from Angelica dahurica , inhibits interleukin-1beta (IL-1beta) -induced prostaglandin E2 (PGE2) release in A549 cells mediated by suppression of cyclooxygenase-2 (COX-2) expression and the activity of COX-2 enzyme. Byakangelicol has therapeutic potential as an anti-inflammatory agent on airway inflammation

Form:Solid

IC50& Target:COX-2

Specifications

Synonyms

Q-100330 | Byakangelicol | DTXSID70180727 | 7H-Furo(3, 2-g)(1)benzopyran-7-one, 9-((3, 3-dimethyloxiranyl)methoxy)-4-methoxy-, (R)- | C16925 | AC-33999 | 9-[(3, 3-Dimethyl-2-oxiranyl)methoxy]-4-methoxy-7H-furo[3, 2-g]chromen-7-one # | BS-16330 | CHEBI:80800 |

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Byakangelicol, isolated from Angelica dahurica , inhibits interleukin-1beta (IL-1beta) -induced prostaglandin E2 (PGE2) release in A549 cells mediated by suppression of cyclooxygenase-2 (COX-2) expression and the activity of COX-2 enzyme. Byakangelicol ha

Storage

Protected from light, Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1(C(O1)COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)C
• IUPAC Name: 9-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one
• InChIKey: ORBITTMJKIGFNH-LLVKDONJSA-N
• INCHI: 1S/C17H16O6/c1-17(2)11(23-17)8-21-16-14-10(6-7-20-14)13(19-3)9-4-5-12(18)22-15(9)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1
• Isomeric SMILES: CC1([C@H](O1)COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)C
• Alternate CAS: 26091-79-2,61046-59-1
• PubChem CID: 3055167
• MeSH Entry Terms: byakangelicol
• Molecular Weight: 316.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Furanocoumarins
        • Level5 Linear furanocoumarins
          • Level6 Psoralens
            • Level7 5-methoxypsoralens

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Furanocoumarins
• Intermediate Tree Nodes: Linear furanocoumarins - Psoralens
• Direct Parent: 5-methoxypsoralens
• Alternative Parents: 1-benzopyrans Benzofurans Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Furans Lactones Oxacyclic compounds Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-methoxypsoralen - Benzopyran - 1-benzopyran - Benzofuran - Anisole - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Furan - Lactone - Oxacycle - Organoheterocyclic compound - Dialkyl ether - Oxirane - Ether - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group.
• External Descriptors: psoralens

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (316.15 mM; Need ultrasonic)
• Molecular Weight: 316.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 316.095 Da
• Monoisotopic Mass: 316.095 Da
• Topological Polar Surface Area: 70.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 515.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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