(−)-α-Thujone - Moligand™, ≥96%(GC) , CAS No.546-80-5

CAS: 546-80-5 Cat. No.: T464215 分子式: C₁₀H₁₆O 分子量: 152.23 EC番号: 208-912-2

GRADE & PURITY Moligand™, ≥96%(GC)

Synonyms

(-)-3-thujanone | (1S,4R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one | (1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one | α-Thujone

Storage

Store at 2-8°C

Shipped In

Wet ice

概要

(-)-α-Thujone, a monoterpene ketone found in the essential oil ofThuja occidentalis,shows potent antitumorigenic effect.

Specifications

同義語

(-)-3-thujanone | (1S,4R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one | (1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one | α-Thujone

仕様と純度

Moligand™, ≥96%(GC)

生化学的・生理学的メカニズム

GABAA receptor antagonist.

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

ACTIVATOR

注

Chiral building block

純度

≥96%(GC)

名前と識別子

• パブケム・シド: 504758196
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504758196
• カノニカル・スマイル: CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2
• IUPAC Name: (1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
• InChIKey: USMNOWBWPHYOEA-MRTMQBJTSA-N
• INCHI: 1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1
• 異性体SMILES: C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)C
• WGKドイツ: 3
• RTECS: XO9625000
• 分子量: 152.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Bicyclic monoterpenoid - Thujane monoterpenoid - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• External Descriptors: Bicyclic monoterpenoids

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

関連ターゲット（人間）

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

関連ターゲット（非人間）

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mus musculus (284745 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO : 100 mg/mL
• 感度: Air sensitive；Heat sensitive
• 屈折率: n20/D 1.450
• 比旋光度［α］: α20/D -19°±2.0° neat
• 引火点（°F）: 147.2 °F
• 引火点（°C）: 64 °C
• 分子量: 152.230 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 152.12 Da
• Monoisotopic Mass: 152.12 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 207.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

参考文献

1. Chongshan Yang, Dandan Duan, Chunwang Dong, Chuanxia Li, Guanglin Li, Yunhai Zhou, Yifan Gu, Yachao Liu, Chunjiang Zhao, Daming Dong.  (2023)  Detection of volatile organic compounds in adulterated tea using Fourier transform infrared spectroscopy and Proton-transfer-reaction mass spectrometry.  FOOD CHEMISTRY,      [PMID:37182490] [10.1016/j.foodchem.2023.136308]

よくある質問

What is the purity of this product, and how is it determined?

This product is supplied at ≥96% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 546-80-5, the molecular formula is C10H16O, and the molecular weight is 152.23 g/mol. InChIKey USMNOWBWPHYOEA-MRTMQBJTSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.