Methylophiopogonanone A - Moligand™, ≥98% , CAS No.74805-92-8

CAS: 74805-92-8 Cat. No.: M664450 Molecular Weight: 342.34

GRADE & PURITY Moligand™, ≥98%

Synonyms

(R)-3-(Benzo[d][1,3]dioxol-5-ylmethyl)-5,7-dihydroxy-6,8-dimethylchroman-4-one | (3R)-3-(1,3-Benzodioxol-5-ylmethyl)-2,3-dihydro-5,7-dihydroxy-6,8-dimethyl-4H-1-benzopyran-4-one

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(R)-3-(Benzo[d][1, 3]dioxol-5-ylmethyl)-5, 7-dihydroxy-6, 8-dimethylchroman-4-one | (3R)-3-(1, 3-Benzodioxol-5-ylmethyl)-2, 3-dihydro-5, 7-dihydroxy-6, 8-dimethyl-4H-1-benzopyran-4-one

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Methylophiopogonanone A, a major homoisoflavonoid in Ophiopogon japonicas, has both anti-oxidative and anti-inflammatory properties.

Storage

Protected from light, 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

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC4=C(C=C3)OCO4)C)O
• IUPAC Name: (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one
• InChIKey: BXTNNJIQILYHJB-GFCCVEGCSA-N
• INCHI: 1S/C19H18O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6,12,20-21H,5,7-8H2,1-2H3/t12-/m1/s1
• Isomeric SMILES: CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC4=C(C=C3)OCO4)C)O
• Alternate CAS: 74805-92-8
• MeSH Entry Terms: methylophiopogonanone A
• Molecular Weight: 342.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Homoisoflavonoids
      • Subclass Homoisoflavans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Homoisoflavonoids
• Subclass: Homoisoflavans
• Intermediate Tree Nodes: Not available
• Direct Parent: Homoisoflavanones
• Alternative Parents: Chromones Benzodioxoles Aryl alkyl ketones Alkyl aryl ethers Benzenoids Vinylogous acids Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Homoisoflavanone - Chromone - Chromane - Benzopyran - 1-benzopyran - Benzodioxole - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Benzenoid - Vinylogous acid - Ketone - Acetal - Ether - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aldehyde - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position.
• 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

• Sensitivity: Light sensitive
• Molecular Weight: 342.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 342.11 Da
• Monoisotopic Mass: 342.11 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 510.000
• 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