Isoscoparin - ≥97% , CAS No.20013-23-4

CAS: 20013-23-4 Cat. No.: I664395 Molecular Weight: 462.40

GRADE & PURITY ≥97%

Synonyms

6-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one | Isoorientin 3'-O-methyl ether | 2-(3-Methoxy-4-hydroxyphenyl)-6-α-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one | 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

6-beta-D-Glucopyranosyl-5, 7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one | Isoorientin 3'-O-methyl ether | 2-(3-Methoxy-4-hydroxyphenyl)-6-α-D-glucopyranosyl-5, 7-dihydroxy-4H-1-benzopyran-4-one | 5, 7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl

Specifications & Purity

≥97%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O
• IUPAC Name: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• InChIKey: KOMUHHCFAXYRPO-DGHBBABESA-N
• INCHI: 1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1
• Isomeric SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
• Molecular Weight: 462.40

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 C-glycosides
• Alternative Parents: 3'-O-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Flavones Phenolic glycosides Hexoses C-glycosyl compounds Chromones Methoxyphenols Anisoles Phenoxy compounds Methoxybenzenes 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Pyranones and derivatives Alkyl aryl ethers Oxanes Vinylogous acids Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Polyols Dialkyl ethers Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid c-glycoside - 3p-methoxyflavonoid-skeleton - Hydroxyflavonoid - Flavone - 4'-hydroxyflavonoid - 7-hydroxyflavonoid - 5-hydroxyflavonoid - Phenolic glycoside - Hexose monosaccharide - C-glycosyl compound - Chromone - Glycosyl compound - Benzopyran - 1-benzopyran - Methoxyphenol - Methoxybenzene - Anisole - Phenol ether - Phenoxy compound - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Pyran - Oxane - Monosaccharide - Vinylogous acid - Heteroaromatic compound - Secondary alcohol - Ether - Dialkyl ether - Organoheterocyclic compound - Oxacycle - Polyol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Primary alcohol - Organooxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavonoid c-glycosides. These are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
• External Descriptors: flavones - Flavones and Flavonols

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，Moisture sensitive
• Molecular Weight: 462.400 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 462.116 Da
• Monoisotopic Mass: 462.116 Da
• Topological Polar Surface Area: 186.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 744.000
• 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