Vicinin 2 , CAS No.90456-53-4

CAS: 90456-53-4 Cat. No.: V935200 PubChem CID: 5315206

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
• IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
• InChIKey: CSNXTSWTBUEIJB-PXJYGDGDSA-N
• INCHI: 1S/C27H30O17/c28-6-12-15(32)18(35)20(37)26(41-12)43-24-17(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-23(14)25(22(24)39)44-27-21(38)19(36)16(33)13(7-29)42-27/h1-5,12-13,15-16,18-21,26-30,32-39H,6-7H2/t12-,13-,15-,16-,18+,19+,20-,21-,26+,27+/m1/s1
• Isomeric SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
• Alternate CAS: 90456-53-4
• PubChem CID: 5315206

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavonoid glycosides
        • Level5 Flavonoid O-glycosides
          • Level6 Flavonoid-8-O-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Flavonoid O-glycosides
• Direct Parent: Flavonoid-8-O-glycosides
• Alternative Parents: 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Flavones Phenolic glycosides Hexoses Chromones O-glycosyl compounds 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives Benzene and substituted derivatives Oxanes Heteroaromatic compounds Vinylogous acids Secondary alcohols Oxacyclic compounds Acetals Polyols Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid-8-o-glycoside - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Flavone - Hydroxyflavonoid - Phenolic glycoside - Hexose monosaccharide - Chromone - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Pyran - Monocyclic benzene moiety - Oxane - Monosaccharide - Benzenoid - Heteroaromatic compound - Vinylogous acid - Secondary alcohol - Polyol - Acetal - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organooxygen compound - Primary alcohol - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavonoid-8-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C8-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: 626.500 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 7
• Exact Mass: 626.148 Da
• Monoisotopic Mass: 626.148 Da
• Topological Polar Surface Area: 286.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1020.000
• 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