Hispidulin 4'-O-beta-D-glucopyranoside , CAS No.244285-12-9

CAS: 244285-12-9 Cat. No.: H1284365 PubChem CID: 24123443

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: COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O
• IUPAC Name: 5,7-dihydroxy-6-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• InChIKey: MORLNMAFXVHNAI-IWLDQSELSA-N
• INCHI: 1S/C22H22O11/c1-30-21-12(25)7-14-16(18(21)27)11(24)6-13(32-14)9-2-4-10(5-3-9)31-22-20(29)19(28)17(26)15(8-23)33-22/h2-7,15,17,19-20,22-23,25-29H,8H2,1H3/t15-,17-,19+,20-,22-/m1/s1
• Isomeric SMILES: COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
• Alternate CAS: 244285-12-9
• PubChem CID: 24123443

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavonoid glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavonoid O-glycosides
• Alternative Parents: 6-O-methylated flavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Flavones Fatty acyl glycosides of mono- and disaccharides Phenolic glycosides Alkyl glycosides Hexoses O-glycosyl compounds Chromones Phenoxy compounds Anisoles Pyranones and derivatives Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Oxanes Vinylogous acids Heteroaromatic compounds Secondary alcohols Acetals Oxacyclic compounds Polyols Hydrocarbon derivatives Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid-4p-o-glycoside - Flavonoid o-glycoside - 6-methoxyflavonoid-skeleton - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Flavone - Hydroxyflavonoid - Fatty acyl glycoside - Phenolic glycoside - Fatty acyl glycoside of mono- or disaccharide - Alkyl glycoside - Hexose monosaccharide - Chromone - Glycosyl compound - O-glycosyl compound - 1-benzopyran - Benzopyran - Anisole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyranone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Oxane - Monosaccharide - Benzenoid - Fatty acyl - Pyran - Monocyclic benzene moiety - Vinylogous acid - Heteroaromatic compound - Secondary alcohol - Ether - Polyol - Oxacycle - Organoheterocyclic compound - Acetal - Primary alcohol - Organooxygen compound - Organic oxygen compound - Alcohol - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavonoid o-glycosides. These are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
• 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: 462.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 462.116 Da
• Monoisotopic Mass: 462.116 Da
• Topological Polar Surface Area: 175.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 721.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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