decaffeoyl acteoside - ≥98% , CAS No.61548-34-3

CAS: 61548-34-3 Cat. No.: D664285 PubChem CID: 11754080

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)O)O
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• InChIKey: DORPKYRPJIIARM-GYAWPQPFSA-N
• INCHI: 1S/C20H30O12/c1-8-13(24)15(26)16(27)20(30-8)32-18-14(25)12(7-21)31-19(17(18)28)29-5-4-9-2-3-10(22)11(23)6-9/h2-3,6,8,12-28H,4-5,7H2,1H3/t8-,12+,13-,14+,15+,16+,17+,18-,19+,20-/m0/s1
• Isomères SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)O)O
• CAS alternatif: 61548-34-3
• PubChem CID: 11754080
• Termes d'entrée MeSH: decaffeoylverbascoside

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 O-glycosyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: O-glycosyl compounds
• Alternative Parents: Disaccharides Tyrosols and derivatives Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Oxanes Benzene and substituted derivatives Secondary alcohols Polyols Oxacyclic compounds Acetals Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Disaccharide - O-glycosyl compound - Tyrosol derivative - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Oxane - Benzenoid - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Acetal - Polyol - Alcohol - Hydrocarbon derivative - Primary alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
• 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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 462.400 g/mol
• XLogP3: -1.900
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 462.174 Da
• Monoisotopic Mass: 462.174 Da
• Topological Polar Surface Area: 199.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 581.000
• 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