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

CAS: 473-08-5 Cat. No.: C414370 Molecular Weight: 218.33

GRADE & PURITY Moligand™, ≥98%

Synonyms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

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 .

Specifications

Synonyms

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

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Product Properties

• ALogP: 3.946
• hba_count: 1
• Rotatable Bond: 1

Names and Identifiers

• Pubchem Sid: 504764227
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764227
• Canonical Smiles: 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
• Isomeric SMILES: CC1=C2C[C@@H](CC[C@]2(CCC1=O)C)C(=C)C
• Molecular Weight: 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
    • Class Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

Drosophila melanogaster (359 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro;≥21.8 mg/mL in DMSO; insoluble in H2O; ≥110 mg/mL in EtOH
• Molecular Weight: 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