Guaijaverin - analytical standard , CAS No.22255-13-6

CAS: 22255-13-6 Cat. No.: G303089 Fórmula: C₂₀H₁₈O₁₁ Peso molecular: 434.35

CALIDAD & PUREZA Analytical standard

Synonyms

4H-1-Benzopyran-4-one, 3-(alpha-L-arabinopyranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy- | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromen-4-one | DTXSID60176795 | Guajaverin | Q48837901 | Guaij

Storage

Store at 2-8°C

Shipped In

Wet ice

Especificaciones

Sinónimos

4H-1-Benzopyran-4-one, 3-(alpha-L-arabinopyranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy- | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromen-4-one | DTXSID60176795 | Guajaverin | Q48837901 | Guaij

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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Grado

Patrón analítico

Nombres e identificadores

Pubchem Sid

508815011

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508815011

Sonrisas canónicas

C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one

InChIKey

PZZRDJXEMZMZFD-IEGSVRCHSA-N

INCHI

1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1

Isómeros SMILES

C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O

Peso molecular

434.35

Reaxy-Rn

1359855

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1359855&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Flavonoid O-glycosides
• Direct Parent: Flavonoid-3-O-glycosides
• Alternative Parents: 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Flavones O-glycosyl compounds Chromones Catechols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Pyranones and derivatives Oxanes Monosaccharides Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Polyols Acetals Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid-3-o-glycoside - Hydroxyflavonoid - 3'-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Flavone - O-glycosyl compound - Glycosyl compound - Chromone - 1-benzopyran - Benzopyran - Catechol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Monosaccharide - Oxane - Vinylogous acid - Heteroaromatic compound - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Polyol - Acetal - Organic oxide - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Objetivos asociados (humanos)

AKR1B1 Tclin Aldose reductase (1404 Activities)

Discover Target: AKR1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A549 (127892 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HeLa (62764 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Streptococcus mutans (2687 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Punto de inflamación (°C): 296.3 ℃
• Punto de ebullición (°C): 828.1 ℃ at 760 mmHg
• Peso molecular: 434.300 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 3
• Exact Mass: 434.085 Da
• Monoisotopic Mass: 434.085 Da
• Topological Polar Surface Area: 186.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 711.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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