바닐릴라세톤 - ≥98% , CAS No.122-48-5

CAS: 122-48-5 Cat. No.: V117527 분자식: C₁₁H₁₄O₃ 분자량: 194.23 Beilstein Registry Number: 8(4)1866 EC 번호: 204-548-3 PubChem CID: 31211

GRADE & PURITY ≥98%

Synonyms

4-(4-하이드록시-3-메톡시페닐)-2-부타논 | 징거론

Storage

Room temperature

Shipped In

보통

개요

자연 발생: 크랜베리와 생강

Specifications

동의어

4-(4-하이드록시-3-메톡시페닐)-2-부타논 | 징거론

사양 및 순도

≥98%

보관 조건

Room temperature

배송

보통

순수함

≥98%

이름과 식별자

• Pubchem Sid: 508813221
• 정식 스마일: CC(=O)CCC1=CC(=C(C=C1)O)OC
• IUPAC Name: 4-(4-hydroxy-3-methoxyphenyl)butan-2-one
• InChIKey: OJYLAHXKWMRDGS-UHFFFAOYSA-N
• INCHI: 1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3
• 이성체 SMILES: CC(=O)CCC1=CC(=C(C=C1)O)OC
• WGK 독일: 2
• RTECS: EL8900000
• PubChem CID: 31211
• 분자량: 194.23
• Beilstein: 8(4)1866
• Reaxy-Rn: 2051099

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Ketone - Ether - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• External Descriptors: Zingiber derived compounds

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)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

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

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)

Discover Target: CACNA1C

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

JUN Tchem Proto-oncogene c-JUN (434 Activities)

Discover Target: JUN

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NFKBIA Tchem NF-kappaB inhibitor alpha (187 Activities)

Discover Target: NFKBIA

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IMR-32 (1082 Activities)

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MAPK3 Tchem Mitogen-activated protein kinase; ERK1/ERK2 (651 Activities)

Discover Target: MAPK3

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

SMAD2 Tbio Mothers against decapentaplegic homolog 2 (9 Activities)

Discover Target: SMAD2

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관련 대상(비인간)

B16 (5829 Activities)

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

PC-12 (7051 Activities)

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

BCHE Cholinesterase (8742 Activities)

Discover Target: BCHE

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in Methanol
• 감도: Heat Sensitive
• 굴절률: 1.541
• 발화점(°C): 113 °C
• 끓는점(°C): 141°C
• 녹는점(°C): 40-41°C
• 분자량: 194.230 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 194.094 Da
• Monoisotopic Mass: 194.094 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 191.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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. Chunjing Guo, Wei Zhang, Qiaoyun Zhang, Yanguo Su, Xiaoya Hou, Qiang Chen, Huimin Guo, Ming Kong, Daquan Chen.  (2023)  Novel dual CAFs and tumour cell targeting pH and ROS dual sensitive micelles for targeting delivery of paclitaxel to liver cancer.  Artificial Cells Nanomedicine and Biotechnology,      [PMID:37014123] [10.1080/21691401.2023.2193221]

2. Wenhua Ji, Xiuli Ma, Jinghua Zhang, Hongkai Xie, Feng Liu, Xiao Wang.  (2015)  Preparation of the high purity gingerols from ginger by dummy molecularly imprinted polymers.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:25704774] [10.1016/j.chroma.2015.02.002]

3. Sirong Huang, Xintong Yao, Boya Cao, Na Zhang, Olugbenga P. Soladoye, Yuhao Zhang, Yu Fu.  (2024)  Encapsulation of zingerone by self-assembling peptides derived from fish viscera: Characterization, interaction and effects on colon epithelial cells.  Food Chemistry-X,      [PMID:38855095] [10.1016/j.fochx.2024.101506]

4. Huimin Xu, Linghua Piao, Xuanri Shen, Xiande Liu.  (2024)  Zingerone enhances the antitumor activity of attenuated Salmonella-mediated cancer immunotherapy by promoting tumor infiltration by host immune cells.  Journal of Functional Foods,      [PMID:] [10.1016/j.jff.2024.106017]

5. Letian Yang, Zhenyu Ma, Xueting Cao, Limei Xu, Xue Ma, Jingyi Zhu, Min Xiao, Xukai Jiang.  (2025)  Molecular mechanism of the substrate promiscuity in GT1 glucosyltransferases: Insights from molecular dynamics simulations and experimental validation.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:41349745] [10.1016/j.ijbiomac.2025.149450]