Burchellin , CAS No.38276-59-4

CAS: 38276-59-4 Cat. No.: B1264162 PubChem CID: 100199

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1C(OC2=CC(=O)C(=CC12CC=C)OC)C3=CC4=C(C=C3)OCO4
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
• InChIKey: SOLJFAQVSWXZEQ-UHFFFAOYSA-N
• INCHI: 1S/C20H20O5/c1-4-7-20-10-17(22-3)14(21)9-18(20)25-19(12(20)2)13-5-6-15-16(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3
• Isomeric SMILES: CC1C(OC2=CC(=O)C(=CC12CC=C)OC)C3=CC4=C(C=C3)OCO4
• Alternate CAS: 38276-59-4,112156-46-4
• PubChem CID: 100199
• NSC Number: 370991
• MeSH Entry Terms: burchellin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class 2-arylbenzofuran flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 2-arylbenzofuran flavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-arylbenzofuran flavonoids
• Alternative Parents: Benzofurans Benzodioxoles Benzenoids Vinylogous esters Tetrahydrofurans Cyclic ketones Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-arylbenzofuran flavonoid - Benzodioxole - Benzofuran - Benzenoid - Tetrahydrofuran - Vinylogous ester - Ketone - Cyclic ketone - Acetal - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
• 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

Chemical and Physical Properties

• Molecular Weight: 340.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 340.131 Da
• Monoisotopic Mass: 340.131 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 636.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1