Medicagol - ≥98% , CAS No.1983-72-8

CAS: 1983-72-8 Cat. No.: M709635 PubChem CID: 5319322

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C3C(=C2)C4=C(O3)C5=C(C=C(C=C5)O)OC4=O
• IUPAC Name: 16-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one
• InChIKey: URMVEUAWRUQHON-UHFFFAOYSA-N
• INCHI: 1S/C16H8O6/c17-7-1-2-8-10(3-7)22-16(18)14-9-4-12-13(20-6-19-12)5-11(9)21-15(8)14/h1-5,17H,6H2
• Isomeric SMILES: C1OC2=C(O1)C=C3C(=C2)C4=C(O3)C5=C(C=C(C=C5)O)OC4=O
• Alternate CAS: 1983-72-8
• PubChem CID: 5319322

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Coumestans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Coumestans
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumestans
• Alternative Parents: Angular furanocoumarins 1-benzopyrans Furopyrans Benzofurans Benzodioxoles Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Furans Lactones Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumestan - Angular furanocoumarin - Furanocoumarin - Coumarin - Benzopyran - 1-benzopyran - Benzodioxole - Benzofuran - Furopyran - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Furan - Lactone - Acetal - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan.
• External Descriptors: Coumestan flavonoids

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

• Molecular Weight: 296.230 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 296.032 Da
• Monoisotopic Mass: 296.032 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 481.000
• 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