Andrographidine C - ≥95% , CAS No.113963-39-6

CAS: 113963-39-6 Cat. No.: A1005232 PubChem CID: 5318484

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

Canonical Smiles

COC1=C(C2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4)OC

IUPAC Name

7,8-dimethoxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

InChIKey

WGCQDTNINMCFAY-PUIBNRJISA-N

INCHI

1S/C23H24O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-9,16,18-20,23-24,26-28H,10H2,1-2H3/t16-,18-,19+,20-,23-/m1/s1

Isomeric SMILES

COC1=C(C2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4)OC

PubChem CID

5318484

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 O-glycosides
• Alternative Parents: 7-O-methylated flavonoids 8-O-methylated flavonoids Flavones Phenolic glycosides Hexoses Chromones O-glycosyl compounds Anisoles Pyranones and derivatives Alkyl aryl ethers Benzene and substituted derivatives Oxanes Heteroaromatic compounds Vinylogous esters Secondary alcohols Oxacyclic compounds Polyols Acetals Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid-5-o-glycoside - Flavonoid o-glycoside - 7-methoxyflavonoid-skeleton - 8-methoxyflavonoid-skeleton - Flavone - Phenolic glycoside - Hexose monosaccharide - Chromone - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - Anisole - Pyranone - Alkyl aryl ether - Pyran - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Oxane - Vinylogous ester - Heteroaromatic compound - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Ether - Polyol - Acetal - Hydrocarbon derivative - Organic oxygen compound - Alcohol - Organic oxide - Organooxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavonoid o-glycosides. These are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
• 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: 460.400 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 460.137 Da
• Monoisotopic Mass: 460.137 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 707.000
• 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