Helicid - 10mM in DMSO , CAS No.80154-34-3

CAS: 80154-34-3 Cat. No.: H426065 Fórmula: C₁₃H₁₆O₇ Peso molecular: 284.26

CALIDAD & PUREZA 10mM in DMSO

Synonyms

4-(β-D-Allopyranosyloxy)benzaldehyde;4-Formylphenyl beta-D-allopyranoside

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Especificaciones

Sinónimos

4-(β-D-Allopyranosyloxy)benzaldehyde;4-Formylphenyl beta-D-allopyranoside

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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Nombres e identificadores

Pubchem Sid

528775711

Sonrisas canónicas

C1=CC(=CC=C1C=O)OC2C(C(C(C(O2)CO)O)O)O

IUPAC Name

4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde

InChIKey

OLZAGZCCJJBKNZ-SYLRKERUSA-N

INCHI

1S/C13H16O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11-,12-,13-/m1/s1

Isómeros SMILES

C1=CC(=CC=C1C=O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O

Peso molecular

284.26

Reaxy-Rn

26026966

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26026966&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Hexoses O-glycosyl compounds Phenoxy compounds Phenol ethers Benzoyl derivatives Benzaldehydes Oxanes Secondary alcohols Polyols Oxacyclic compounds Acetals Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Hexose monosaccharide - O-glycosyl compound - Phenoxy compound - Benzaldehyde - Benzoyl - Phenol ether - Aryl-aldehyde - Monocyclic benzene moiety - Monosaccharide - Oxane - Benzenoid - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Acetal - Polyol - Aldehyde - Alcohol - Hydrocarbon derivative - Organic oxide - Primary alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• 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)

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

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

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

ABAT Tclin Gamma-amino-N-butyrate transaminase (140 Activities)

Discover Target: ABAT

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

ALDH5A1 Tclin Succinate semialdehyde dehydrogenase (19 Activities)

Discover Target: ALDH5A1

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

MCF7 (126967 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

• Rotación específica [α]: -105°
• Punto de fusión (°C): 199-200°C
• Peso molecular: 284.260 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 284.09 Da
• Monoisotopic Mass: 284.09 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 316.000
• 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