α-Cyperone - Moligand™, ≥98% , CAS No.473-08-5

CAS: 473-08-5 Cat. No.: C414370 Fórmula: C₁₅H₂₂O Peso molecular: 218.33

GRAU & PUREZA Moligand™, ≥98%

Synonyms

Eudesma-4,11-dien-3-one | (+)-α-Cyperone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

α-Cyperone α-Cyperone (alpha-cyperone), a major active compound of Cyperus rotundus, exhibits biological activities, such as antivirulence, antigenotoxic, and antibacterial activities. α-Cyperone (alpha-cyperone) is associated with the down-regulation of COX-2 , IL-6 , Nck-2 , Cdc42 and Rac1 .

Especificações

Sinónimos

Eudesma-4,11-dien-3-one | (+)-α-Cyperone

Especificações e pureza

Moligand™, ≥98%

Mecanismos bioquímicos e fisiológicos

α-Cyperone (alpha-cyperone), a major active compound of Cyperus rotundus, exhibits biological activities, such as antivirulence, antigenotoxic, and antibacterial activities. α-Cyperone (alpha-cyperone) is associated with the down-regulation of COX-2, IL-6

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Pureza

≥98%

Propriedades do produto

ALogP

3.946

hba_count

1

Ligação rotativa

1

Nomes e identificadores

Pubchem Sid

504764227

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504764227

Sorrisos canónicos

CC1=C2CC(CCC2(CCC1=O)C)C(=C)C

IUPAC Name

(4aS,7R)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one

InChIKey

KUFXJZXMWHNCEH-DOMZBBRYSA-N

INCHI

1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3/t12-,15+/m1/s1

SMILES isoméricas

CC1=C2C[C@@H](CC[C@]2(CCC1=O)C)C(=C)C

Peso molecular

218.33

Reaxy-Rn

2370325

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2370325&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• Alternative Parents: Cyclohexenones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid - Cyclohexenone - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.
• 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

Alvos associados (humanos)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

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

Alvos associados (não humanos)

Drosophila melanogaster (359 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro;≥21.8 mg/mL in DMSO; insoluble in H2O; ≥110 mg/mL in EtOH
• Peso molecular: 218.330 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 218.167 Da
• Monoisotopic Mass: 218.167 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 375.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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