苯甲酸丁香酚酯

• 常用名: 苯甲酸丁香酚酯
• 英文名: Phenol,2-methoxy-4-(2-propen-1-yl)-, 1-benzoate
• CAS号: 531-26-0
• 分子量: 268.31
• 密度: 1.112g/cm3
• 沸点: 360ºC at 760mmHg
• 分子式: C₁₇H₁₆O₃
• 熔点: N/A
• 闪点: 181.3ºC

苯甲酸丁香酚酯用途

苯甲酸Eugenyl具有清除DPPH自由基的能力。苯甲酸Eugenyl衍生物可用于开发BCL-2抑制剂[1][2]。

苯甲酸丁香酚酯名称

• 中文名: 苯甲酸丁香酚酯
• 英文名: (2-methoxy-4-prop-2-enylphenyl) benzoate

苯甲酸丁香酚酯生物活性

• 描述: 苯甲酸Eugenyl具有清除DPPH自由基的能力。苯甲酸Eugenyl衍生物可用于开发BCL-2抑制剂[1][2]。
• 相关类别:
  信号通路 >> 其他 >> 其他
  研究领域 >> 炎症/免疫
• 参考文献:

  [1]. Jabbari A, et al. Synthesis and SAR studies of 3-allyl-4-prenyloxyaniline amides as potent 15-lipoxygenase inhibitors. Bioorg Med Chem. 2012 Sep 15;20(18):5518-26.

  [2]. Fadilah, et al. Synthesis and in vitro Activity of Eugenyl Benzoate Derivatives as BCL-2 Inhibitor in Colorectal Cancer with QSAR and Molecular Docking Approach. doi: https://doi.org/10.1101/2020.08.17.253591

苯甲酸丁香酚酯物理化学性质

• 密度: 1.112g/cm3
• 沸点: 360ºC at 760mmHg
• 分子式: C₁₇H₁₆O₃
• 分子量: 268.31
• 闪点: 181.3ºC
• 精确质量: 268.11000
• PSA: 35.53000
• LogP: 3.64290
• InChIKey: ZOGNBLKDKPCKGB-UHFFFAOYSA-N
• SMILES: C=CCc1ccc(OC(=O)c2ccccc2)c(OC)c1
• 折射率: 1.564
• 计算化学:

  1.疏水参数计算参考值（XlogP）:4.4

  2.氢键供体数量:0

  3.氢键受体数量:3

  4.可旋转化学键数量:6

  5.互变异构体数量:无

  6.拓扑分子极性表面积:35.5

  7.重原子数量:20

  8.表面电荷:0

  9.复杂度:320

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

苯甲酸丁香酚酯安全信息

• 海关编码: 2916310090

苯甲酸丁香酚酯海关

• 海关编码: 2916310090
• 中文概述: 2916310090 其他苯甲酸及其盐和酯. 增值税率:17.0% 退税率:9.0% 监管条件:AB(入境货物通关单,出境货物通关单) 最惠国关税:6.5% 普通关税:30.0%
• 申报要素: 品名, 成分含量, 用途, 丙烯酸、丙烯酸盐或酯应报明包装
• 监管条件: A.入境货物通关单 B.出境货物通关单
• 检验检疫: R.进口食品卫生监督检验 S.出口食品卫生监督检验 M.进口商品检验 N.出口商品检验
• Summary: 2916310090 other benzoic acid and its salts and esters。supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward)。VAT:17.0%。tax rebate rate:9.0%。MFN tariff:6.5%。general tariff:30.0%

苯甲酸丁香酚酯靶点实验

查看更多实验

实验名称：Primary cell-based high-throughput screening assay for identification of compounds th... 来源：Johns Hopkins Ion Channel Center 靶标：regulator of G-protein signaling 4 isoform 2 [Homo sapiens] External Id：JHICC_RGS_Act_HTS

实验名称：Luminescence-based cell-based primary high throughput screening assay to identify ago... 来源：The Scripps Research Institute Molecular Screening Center 靶标：mu-type opioid receptor isoform MOR-1 [Homo sapiens] External Id：OPRM1-OPRD1_AG_LUMI_1536_1X%ACT PRUN

实验名称：QFRET-based biochemical primary high throughput screening assay to identify exosite i... 来源：The Scripps Research Institute Molecular Screening Center 靶标：disintegrin and metalloproteinase domain-containing protein 17 preproprotein [Homo sapiens] External Id：ADAM17_INH_QFRET_1536_1X%INH PRUN

实验名称：Fluorescence-based cell-based primary high throughput screening assay to identify ago... 来源：The Scripps Research Institute Molecular Screening Center 靶标：muscarinic acetylcholine receptor M1 [Homo sapiens] External Id：CHRM1_AG_FLUO8_1536_1X%ACT PRUN

实验名称：uHTS identification of small molecule activators of the adaptive arm of the Unfolded ... 来源：Burnham Center for Chemical Genomics 靶标：N/A External Id：BCCG-A405-UPR-XBP1-PrimaryAgonist-Assay

实验名称：High throughput fluorescence intensity-based biochemical assay to screen for small mo... 来源：University of Pittsburgh Molecular Library Screening Center 靶标：furin (paired basic amino acid cleaving enzyme), isoform CRA_a [Homo sapiens] External Id：MH080376 Biochemical HTS for Inhibitors of the Proprotein Convertase Furin.

实验名称：Fluorescence polarization to screen for inhibitor that competite the binding of FadD2... 来源：Broad Institute 靶标：FATTY-ACID-CoA LIGASE FADD28 (FATTY-ACID-CoA SYNTHETASE) External Id：2147-01_Inhibitor_SinglePoint_HTS_Activity

实验名称：Bursicon-induced LGR2 mediated cAMP production in LGR-2/CRE6x-Luciferase co-transfect... 来源：Broad Institute 靶标：N/A External Id：Bursicon-induced LGR2 mediated cAMP production in LGR-2/CRE6x-Luciferase co-transfected HEK293 cells Inhibition - 7011-01_Antagonist_SinglePoint_HTS_Activity

实验名称：Antileishmanial activity against intracellular Leishmania infantum chagasi MHOM/BR/00... 来源：ChEMBL 靶标：Leishmania infantum External Id：CHEMBL3381331

实验名称：Antileishmanial activity against axenically cultured Leishmania infantum chagasi MHOM... 来源：ChEMBL 靶标：Leishmania infantum External Id：CHEMBL3381330

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苯甲酸丁香酚酯英文别名

• Eugenol benzoate
• PHENOL,2-METHOXY-4-(2-PROPENYL)-,BENZOATE
• Eugenyl Benzoat
• p-Eugenol,benzoate
• 4-allyl-1-benzoyloxy-2-methoxy-benzene
• Benzoyl eugenol
• 4-Allyl-1-benzoyloxy-2-methoxy-benzol
• Eugenyl benzoate
• Eugenolbenzoat
• 4-Allyl-2-methoxyphenyl benzoate
• 2-methoxy-4-allylphenyl benzoate