Flavaprin - ≥95% , CAS No.53846-49-4

CAS: 53846-49-4 Cat. No.: F1267174 PubChem CID: 21577888

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)C
• IUPAC Name: (2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
• InChIKey: BMYUIXRQCPBGKG-WTYMVSKMSA-N
• INCHI: 1S/C26H30O10/c1-12(2)3-8-15-19(35-26-24(33)23(32)22(31)20(11-27)36-26)10-17(30)21-16(29)9-18(34-25(15)21)13-4-6-14(28)7-5-13/h3-7,10,18,20,22-24,26-28,30-33H,8-9,11H2,1-2H3/t18-,20+,22+,23-,24+,26+/m0/s1
• Isomeric SMILES: CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
• PubChem CID: 21577888

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavonoid glycosides
        • Level5 Flavonoid O-glycosides
          • Level6 Flavonoid-7-O-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Flavonoid O-glycosides
• Direct Parent: Flavonoid-7-O-glycosides
• Alternative Parents: 8-prenylated flavanones 4'-hydroxyflavonoids 5-hydroxyflavonoids Flavanones Phenolic glycosides Fatty acyl glycosides of mono- and disaccharides Alkyl glycosides Hexoses Chromones O-glycosyl compounds Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Benzene and substituted derivatives Oxanes Vinylogous acids Secondary alcohols Oxacyclic compounds Polyols Acetals Aldehydes Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid-7-o-glycoside - 8-prenylated flavanone - 8-prenylated flavan - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - Flavanone - Hydroxyflavonoid - Flavan - Phenolic glycoside - Fatty acyl glycoside - Fatty acyl glycoside of mono- or disaccharide - Alkyl glycoside - Hexose monosaccharide - Chromone - Glycosyl compound - O-glycosyl compound - 1-benzopyran - Chromane - Benzopyran - Aryl ketone - Aryl alkyl ketone - Phenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Oxane - Monosaccharide - Monocyclic benzene moiety - Fatty acyl - Vinylogous acid - Secondary alcohol - Ketone - Polyol - Acetal - Organoheterocyclic compound - Oxacycle - Ether - Organic oxide - Primary alcohol - Organic oxygen compound - Organooxygen compound - Alcohol - Hydrocarbon derivative - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-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

• Molecular Weight: 502.500 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 502.184 Da
• Monoisotopic Mass: 502.184 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 777.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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