(+)-놋 투석기 - ≥97%(GC) , CAS No.4674-50-4

CAS: 4674-50-4 Cat. No.: N159076 분자식: C₁₅H₂₂O 분자량: 218.34 EC 번호: 225-124-4

GRADE & PURITY ≥97%(GC)

Synonyms

(+)-Nootkatone, technical, >=85% (GC) | Nootkanone | UNII-3K3OKV2A5A | 4Betah,5alpha-eremophila-1(10),11-dien-2-one | Nootkatone, >=98%, FG | 7betaH-Eremophila-1(10),11-dien-2-one - | CCG-266714 | nootkaton | (+)-5,6-dimethyl-8-isopropenylbicyclo[4.4.0]de

Storage

2-8°C, 아르곤 충전 상태로 보관

Shipped In

젖은 얼음

개요

(+)-눗카톤은 자몽과 같은 향을 지닌 바이사이클릭 공액 세스퀴테르펜 케톤으로 향료, 식품, 화장품 및 제약 산업에서 일반적으로 사용됩니다. 생체 변환을 통해 (+)-발렌센에서 합성할 수 있습니다. (+)-눗카톤은 잘 알려진 동양 전통 의학인 어성초의 항혈소판 효과를 담당하는 활성 성분입니다.

Specifications

동의어

(+)-Nootkatone, technical, >=85% (GC) | Nootkanone | UNII-3K3OKV2A5A | 4Betah,5alpha-eremophila-1(10),11-dien-2-one | Nootkatone, >=98%, FG | 7betaH-Eremophila-1(10),11-dien-2-one - | CCG-266714 | nootkaton | (+)-5,6-dimethyl-8-isopropenylbicyclo[4.4.0]de

사양 및 순도

≥97%(GC)

보관 조건

2-8°C, 아르곤 충전 상태로 보관

배송

젖은 얼음

순수함

≥97%(GC)

이름과 식별자

• Pubchem Sid: 504760442
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760442
• 정식 스마일: CC1CC(=O)C=C2C1(CC(CC2)C(=C)C)C
• IUPAC Name: (4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
• InChIKey: WTOYNNBCKUYIKC-JMSVASOKSA-N
• INCHI: 1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
• 이성체 SMILES: C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
• WGK 독일: 2
• 분자량: 218.34
• Reaxy-Rn: 4136150
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4136150&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: Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• Alternative Parents: Cyclohexenones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Eremophilane 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 eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5.
• External Descriptors: sesquiterpenoid

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)

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

HL-60 (67320 Activities)

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A549 (127892 Activities)

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

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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

SLCO2B1 Tchem Solute carrier organic anion transporter family member 2B1 (580 Activities)

Discover Target: SLCO2B1

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

관련 대상(비인간)

RBL-2H3 (1162 Activities)

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BV-2 (3710 Activities)

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

Coptotermes formosanus (677 Activities)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in water (partly), alcohol, and ethanol.
• 감도: heat & moisture & air sensitive
• 특정 회전[α]: 173° (C=1,EtOH)
• 발화점(°F): 212 °F
• 발화점(°C): 100 °C
• 끓는점(°C): 125℃/0.5mm
• 녹는점(°C): 36 °C
• 분자량: 218.330 g/mol
• XLogP3: 3.900
• 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: 364.000
• 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

참고 문헌

1. Chongshan Dai, Xueyong Zhang, Jiahao Lin, Jianzhong Shen.  (2023)  Nootkatone Supplementation Ameliorates Carbon Tetrachloride-Induced Acute Liver Injury via the Inhibition of Oxidative Stress, NF-κB Pathways, and the Activation of Nrf2/HO-1 Pathway.  Antioxidants,  12  (1): (194).  [PMID:36671056] [10.3390/antiox12010194]

2. Ruige Yang, Meiyue Han, Jiangping Fan, Wanqing Cheng, Nannan Ma, Xiaoting Yan, Yong Guo.  (2021)  Development of Novel (+)-Nootkatone Thioethers Containing 1,3,4-Oxadiazole/Thiadiazole Moieties as Insecticide Candidates against Three Species of Insect Pests.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:34919380] [10.1021/acs.jafc.1c05853]

3. Yong Guo, Enhua Hou, Nannan Ma, Zhiyan Liu, Jiangping Fan, Ruige Yang.  (2020)  Discovery, biological evaluation and docking studies of novel N-acyl-2-aminothiazoles fused (+)-nootkatone from Citrus paradisi Macf. as potential α-glucosidase inhibitors.  BIOORGANIC CHEMISTRY,      [PMID:32987307] [10.1016/j.bioorg.2020.104294]

4. Yong Guo, Zhiyan Liu, Enhua Hou, Nannan Ma, Jiangping Fan, Cheng-Yun Jin, Ruige Yang.  (2020)  Non-food bioactive natural forest products as insecticide candidates: Preparation, biological evaluation and molecular docking studies of novel N-(1,3-thiazol-2- yl)carboxamides fused (+)-nootkatone from Chamaecyparis nootkatensis [D. Don] Spach.  INDUSTRIAL CROPS AND PRODUCTS,      [PMID:] [10.1016/j.indcrop.2020.112864]