Neodiosmin - ≥96% , CAS No.38665-01-9

CAS: 38665-01-9 Cat. No.: N333684 Formula: C₂₈H₃₂O₁₅ Molecular Weight: 608.54 PubChem CID: 69964214

GRADE & PURITY ≥96%

Synonyms

DTXSID80741565 | Q63395368 | CCG-270215 | 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one | BS-49445 | Diosmetin-7-O-neohesper

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXSID80741565 | Q63395368 | CCG-270215 | 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one | BS-49445 | Diosmetin-7-O-neohesper

Specifications & Purity

≥96%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

Pubchem Sid

508813577

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O

IUPAC Name

7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one

InChIKey

VCCNKWWXYVWTLT-CYZBKYQRSA-N

INCHI

1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

Isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O

PubChem CID

69964214

Molecular Weight

608.54

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

• Sensitivity: Moisture sensitive
• Molecular Weight: 608.500 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 7
• Exact Mass: 608.174 Da
• Monoisotopic Mass: 608.174 Da
• Topological Polar Surface Area: 234.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 995.000
• 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