Glepidotin B - ≥95% , CAS No.87440-56-0

CAS: 87440-56-0 Cat. No.: G768425 PubChem CID: 442411

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(C(O2)C3=CC=CC=C3)O)C
• IUPAC Name: (2R,3R)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
• InChIKey: ATJOIGKHVRPLSM-RBUKOAKNSA-N
• INCHI: 1S/C20H20O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,18-19,21-22,24H,9H2,1-2H3/t18-,19+/m0/s1
• Isomeric SMILES: CC(=CCC1=C2C(=C(C=C1O)O)C(=O)[C@@H]([C@H](O2)C3=CC=CC=C3)O)C
• Alternate CAS: 87440-56-0
• PubChem CID: 442411
• MeSH Entry Terms: glepidotin B

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavans
        • Level5 8-prenylated flavans
          • Level6 8-prenylated flavanones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavans
• Intermediate Tree Nodes: 8-prenylated flavans
• Direct Parent: 8-prenylated flavanones
• Alternative Parents: Flavanonols 7-hydroxyflavonoids 5-hydroxyflavonoids 3-hydroxyflavonoids Chromones Aryl alkyl ketones Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous acids Secondary alcohols Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 8-prenylated flavanone - 3-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Flavanone - Flavanonol - Hydroxyflavonoid - Chromone - Chromane - Benzopyran - 1-benzopyran - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Ketone - Secondary alcohol - Ether - Organoheterocyclic compound - Oxacycle - Polyol - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position.
• External Descriptors: Dihyroflavonols

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: 4.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 340.131 Da
• Monoisotopic Mass: 340.131 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 506.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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