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

CAS: 473-08-5 Cat. No.: C414370 분자식: C₁₅H₂₂O 분자량: 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

개요

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

동의어

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

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

순수함

≥98%

제품 특성

• ALogP: 3.946
• hba_count: 1
• 회전 가능한 결합: 1

이름과 식별자

• Pubchem Sid: 504764227
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764227
• 정식 스마일: 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
• 이성체 SMILES: CC1=C2C[C@@H](CC[C@]2(CCC1=O)C)C(=C)C
• 분자량: 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
    • 분류 Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

Drosophila melanogaster (359 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

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