Isoscoparin-2''-O-glucoside - Moligand™, ≥97% , CAS No.97605-25-9

CAS: 97605-25-9 Cat. No.: I664396 Molecular Weight: 624.54

GRADE & PURITY Moligand™, ≥97%

Synonyms

6-((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Isoscoparin-2′′O-glucoside is a flavonoid that can be found in yellow grain mutant of rice. Isoscoparin-2′′O-glucoside shows antioxidant activity.

Specifications

Synonyms

6-((2S, 3R, 4S, 5S, 6R)-4, 5-Dihydroxy-6-(hydroxymethyl)-3-(((2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)-5, 7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

Specifications & Purity

Moligand™, ≥97%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Grade

Moligand™

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)OC5C(C(C(C(O5)CO)O)O)O)O)O
• IUPAC Name: 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
• InChIKey: AQQFWSYLUDMDBP-ODEMIOGVSA-N
• INCHI: 1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
• Alternate CAS: 97605-25-9
• Molecular Weight: 624.54

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 Flavones 7-hydroxyflavonoids 5-hydroxyflavonoids 4'-hydroxyflavonoids Phenolic glycosides Chromones Disaccharides O-glycosyl compounds C-glycosyl compounds Methoxyphenols Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Oxanes Heteroaromatic compounds Vinylogous acids Secondary alcohols Acetals Oxacyclic compounds Polyols Dialkyl ethers Hydrocarbon derivatives Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid c-glycoside - 3p-methoxyflavonoid-skeleton - Flavone - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - Phenolic glycoside - Glycosyl compound - O-glycosyl compound - Disaccharide - Chromone - C-glycosyl compound - Methoxyphenol - Benzopyran - 1-benzopyran - Phenol ether - Anisole - Methoxybenzene - Phenoxy compound - Pyranone - Phenol - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Oxane - Pyran - Heteroaromatic compound - Vinylogous acid - Secondary alcohol - Dialkyl ether - Polyol - Organoheterocyclic compound - Oxacycle - Acetal - Ether - Primary alcohol - Organic oxide - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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: disaccharide derivative - C-glycosyl compound - monomethoxyflavone - trihydroxyflavone

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: 624.500 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 7
• Exact Mass: 624.169 Da
• Monoisotopic Mass: 624.169 Da
• Topological Polar Surface Area: 266.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1030.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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