Epimedoside - ≥98% , CAS No.106441-31-0

CAS: 106441-31-0 Cat. No.: E664306 PubChem CID: 10327790

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)OC5C(C(C(C(O5)COC(=O)C)O)O)O)OC(=O)C
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• InChIKey: ZRGOVKQDBSFQIU-RDYCXQFPSA-N
• INCHI: 1S/C37H44O17/c1-15(2)7-12-21-22(40)13-23(41)25-27(43)34(32(52-33(21)25)19-8-10-20(47-6)11-9-19)53-37-30(46)35(31(16(3)49-37)50-18(5)39)54-36-29(45)28(44)26(42)24(51-36)14-48-17(4)38/h7-11,13,16,24,26,28-31,35-37,40-42,44-46H,12,14H2,1-6H3/t16-,24+,26+,28-,29+,30+,31-,35-,36-,37-/m0/s1
• Isomeric SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)OC(=O)C
• PubChem CID: 10327790
• MeSH Entry Terms: korepimedoside A

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavonoid glycosides
        • Level5 Flavonoid O-glycosides
          • Level6 Flavonoid-3-O-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Flavonoid O-glycosides
• Direct Parent: Flavonoid-3-O-glycosides
• Alternative Parents: 8-prenylated flavones 4'-O-methylated flavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Chromones Disaccharides O-glycosyl compounds Phenoxy compounds Anisoles Methoxybenzenes 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives Alkyl aryl ethers Dicarboxylic acids and derivatives Oxanes Vinylogous acids Heteroaromatic compounds Carboxylic acid esters Secondary alcohols Oxacyclic compounds Acetals Polyols Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid-3-o-glycoside - 8-prenylated flavone - 4p-methoxyflavonoid-skeleton - Flavone - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - Glycosyl compound - O-glycosyl compound - Disaccharide - Chromone - Benzopyran - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Alkyl aryl ether - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Oxane - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Secondary alcohol - Carboxylic acid ester - Polyol - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Acetal - Ether - Organic oxygen compound - Carbonyl group - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-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: 760.700 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 13
• Exact Mass: 760.258 Da
• Monoisotopic Mass: 760.258 Da
• Topological Polar Surface Area: 246.000 Ų
• Heavy Atom Count: 54
• Formal Charge: 0
• Complexity: 1390.000
• 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