4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone (BioDeep_00000017266)

 

Secondary id: BioDeep_00000409814

human metabolite PANOMIX_OTCML-2023 Endogenous


代谢物信息卡片


1-[4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]ethanone, 9CI

化学式: C14H18N2O5 (294.1215658)
中文名称: 酮麝香
谱图信息: 最多检出来源 Chinese Herbal Medicine(otcml) 2.02%

分子结构信息

SMILES: CC(=O)C1=C(C)C(=C(C(=C1C)N(=O)=O)C(C)(C)C)N(=O)=O
InChI: InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3

描述信息

Musk ketone is a light yellow crystalline solid. Insoluble in water. (NTP, 1992)
4-tert-Butyl-2,6-dimethyl-3,5-dinitroacetophenone is an aromatic ketone.
Musk ketone is a natural product found in Moschus with data available.
4-tert-Butyl-2,6-dimethyl-3,5-dinitroacetophenone is listed in the EAFUS Food Additive Database (Jan 2001
Listed in the EAFUS Food Additive Database (Jan 2001)
D000970 - Antineoplastic Agents
Musk ketone is a widely used artificial fragrance. Musk ketone is also a cytochrome P450 enzyme inducer. Musk ketone shows mutagenic and comutagenic effects in Hep G2 cells and induces neural stem cell proliferation and differentiation in cerebral ischemia via activation of the PI3K/Akt signaling pathway. In the brain, musk ketone is neuroprotective against stroke injury through inhibition of cell apoptosis[1][2][3].
Musk ketone (MK) is a widely used artificial fragrance. Musk ketone shows mutagenic and comutagenic effects in Hep G2 cells and induces neural stem cell proliferation and differentiation in cerebral ischemia via activation of the PI3K/Akt signaling pathway. In the brain, musk ketone is neuroprotective against stroke injury through inhibition of cell apoptosis[1][2][3].

同义名列表

52 个代谢物同义名

1-[4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]ethanone, 9CI; Ethanone, 1-(4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl)-; Ethanone, 1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]-; 1-(4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl)ethanone; 1-[4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]ethanone; 1-[4-(tert-butyl)-2,6-dimethyl-3,5-dinitrophenyl]ethan-1-one; 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethan-1-one; Ethanone,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]-; 1-(4-tert-Butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone #; 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitro-phenyl)ethanone; 1-(4-tert-Butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone; 1-TERT-BUTYL-3,5-DIMETHYL-2,6-DINITRO-4-ACETYLBENZENE; 1-Acetyl-4-tert-butyl-2,6-dimethyl-3,5-dinitrobenzene; Acetophenone, 4-tert-butyl-2,6-dimethyl-3,5-dinitro-; 2,6-Dinitro-3,5-dimethyl-4-acetyl-tert-butylbenzene; 2,6-Dinitro-3,5-dimethyl-4-acetyl-tertbutylbenzene; 3,5-Dinitro-2,6-dimethyl-4-tert-butyl acetophenone; 4-tert-Butyl-2, 6-dimethyl-3,5-dinitroacetophenone; 4-ACETO-3,5-DIMETHYL-2,6-DINITRO-TERT-BUTYLBENZENE; 4-Tert-butyl-2,6-dimethyl-3,5-dinitro-Acetophenone; 2,6-DIMETHYL-3,5-DINITRO-4-TERT-BUTYL ACETOPHENONE; 2,6 DIMETHYL-4-TERT-BUTYL-3,5-DINITROACETOPHENONE; 4-tert-Butyl-2,6-dimethyl-3,5-dinitroacetophenone; 4-tert-Butyl-3,5-dinitro-2,6-dimethylacetophenone; 3,5-Dinitro-2,6-dimethyl-4-tert-butylacetophenone; 3,5-dinitro-2,6-dimethyl-4-tert-butylacetophenone; 3,5-DINITRO-4-TERT-BUTYL-2,6-DIMETHYLACETOPHENONE; 2,6-Dimethyl-3,5-dinitro-4-tert-butylacetophenone; 4-tert-Butyl-2,6-dimethyl-3,5-dinitroactophenone; 4-t-Butyl-2,6-dimethyl-3,5-dinitroacetophenone; 2,6-dimethyl-3,5-dinitro-4-t-butylacetophenone; 4-07-00-00808 (Beilstein Handbook Reference); 2-acetyl-5-tert-butyl-4,6-dinitroxylene; Musk ketone 10 microg/mL in Cyclohexane; Musk ketone;3-Methylcyclopentadecanone; Dinitro-tert-butylxylyl methyl ketone; Acetophenone,6-dimethyl-3,5-dinitro-; 4-tert-Butyl-2,5-dinitroacetophenone; Ketone Moschus, >=97.0\\% (N); Acetyl-dinitro-butyl-xylene; WXCMHFPAUCOJIG-UHFFFAOYSA-N; Musk ketone, >=98\\%; MUSK KETONE [HSDB]; MUSK KETONE [INCI]; Ketone moschus; Tox21_301627; Ketonmoschus; CAS-81-14-1; Musk ketone; Ketone musk; AI3-02440; Musk



数据库引用编号

11 个数据库交叉引用编号

分类词条

相关代谢途径

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代谢反应

0 个相关的代谢反应过程信息。

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BioCyc(0)

WikiPathways(0)

Plant Reactome(0)

INOH(0)

PlantCyc(0)

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PharmGKB(0)

4 个相关的物种来源信息

在这里通过桑基图来展示出与当前的这个代谢物在我们的BioDeep知识库中具有相关联信息的其他代谢物。在这里进行关联的信息来源主要有：

  • PubMed: 来源于PubMed文献库中的文献信息，我们通过自然语言数据挖掘得到的在同一篇文献中被同时提及的相关代谢物列表，这个列表按照代谢物同时出现的文献数量降序排序，取前10个代谢物作为相关研究中关联性很高的代谢物集合展示在桑基图中。
  • NCBI Taxonomy: 通过文献数据挖掘，得到的代谢物物种来源信息关联。这个关联信息同样按照出现的次数降序排序，取前10个代谢物作为高关联度的代谢物集合展示在桑吉图上。
  • Chemical Taxonomy: 在物质分类上处于同一个分类集合中的其他代谢物
  • Chemical Reaction: 在化学反应过程中，存在为当前代谢物相关联的生化反应过程中的反应底物或者反应产物的关联代谢物信息。

点击图上的相关代谢物的名称，可以跳转到相关代谢物的信息页面。



文献列表

  • Zheyi Zhou, Linglu Dun, Bingxin Wei, Yanyan Gan, Zhongling Liao, Xiumiao Lin, Junlei Lu, Guocheng Liu, Hong Xu, Changjun Lu, Hongwei An. Musk Ketone Induces Neural Stem Cell Proliferation and Differentiation in Cerebral Ischemia via Activation of the PI3K/Akt Signaling Pathway. Neuroscience. 2020 05; 435(?):1-9. doi: 10.1016/j.neuroscience.2020.02.031. [PMID: 32112919]
  • Jie Yin, Hao Wang, Jingguang Li, Yongning Wu, Bing Shao. Occurrence of synthetic musks in human breast milk samples from 12 provinces in China. Food additives & contaminants. Part A, Chemistry, analysis, control, exposure & risk assessment. 2016 Jul; 33(7):1219-27. doi: 10.1080/19440049.2016.1201219. [PMID: 27310419]
  • Melissa Faria, Vasiliy Pavlichenko, Kathleen Burkhardt-Medicke, Amadeu M V M Soares, Rolf Altenburger, Carlos Barata, Till Luckenbach. Use of a combined effect model approach for discriminating between ABCB1- and ABCC1-type efflux activities in native bivalve gill tissue. Toxicology and applied pharmacology. 2016 Apr; 297(?):56-67. doi: 10.1016/j.taap.2016.02.020. [PMID: 26929997]
  • Xing-Wen Xie, Fei-Wei Hou, Ning Li. [Effects of musk ketone at different concentrations on in vivo migration of exogenous rat bone marrow mesenchymal stem cells]. Zhongguo Zhong xi yi jie he za zhi Zhongguo Zhongxiyi jiehe zazhi = Chinese journal of integrated traditional and Western medicine. 2012 Jul; 32(7):980-5. doi: ". [PMID: 23019961]
  • Jie Yin, Hao Wang, Jing Zhang, Naiyuan Zhou, Fudie Gao, Yongning Wu, Jie Xiang, Bing Shao. The occurrence of synthetic musks in human breast milk in Sichuan, China. Chemosphere. 2012 May; 87(9):1018-23. doi: 10.1016/j.chemosphere.2011.11.068. [PMID: 22196088]
  • Niklas Janzen, Elke Dopp, Julia Hesse, Jessica Richards, Jochen Türk, Kai Bester. Transformation products and reaction kinetics of fragrances in advanced wastewater treatment with ozone. Chemosphere. 2011 Nov; 85(9):1481-6. doi: 10.1016/j.chemosphere.2011.08.043. [PMID: 21955354]
  • Hao Wang, Jie Yin, Jing Zhang, Yongning Wu, Bing Shao. [Occurrence of synthetic musks in human milk samples collected from Beijing]. Wei sheng yan jiu = Journal of hygiene research. 2011 Sep; 40(5):605-7. doi: ". [PMID: 22043712]
  • Noelia Ramírez, Rosa Maria Marcé, Francesc Borrull. Development of a stir bar sorptive extraction and thermal desorption-gas chromatography-mass spectrometry method for determining synthetic musks in water samples. Journal of chromatography. A. 2011 Jan; 1218(1):156-61. doi: 10.1016/j.chroma.2010.11.006. [PMID: 21130460]
  • Xiaolan Zhang, Gaofeng Liang, Xiangying Zeng, Jing Zhou, Guoying Sheng, Jiamo Ful. Levels of synthetic musk fragrances in human milk from three cities in the Yangtze River Delta in Eastern China. Journal of environmental sciences (China). 2011; 23(6):983-90. doi: 10.1016/s1001-0742(10)60506-2. [PMID: 22066221]
  • Yan Lv, Tao Yuan, Jiangyong Hu, Wenhua Wang. Seasonal occurrence and behavior of synthetic musks (SMs) during wastewater treatment process in Shanghai, China. The Science of the total environment. 2010 Sep; 408(19):4170-6. doi: 10.1016/j.scitotenv.2010.05.003. [PMID: 20633733]
  • Fei Fan, Qi-Xing Zhou, Mei-E Wang. [Toxic effect of musk ketone based on the determinations of wheat (Triticum aestivum) seed germination and root elongation]. Ying yong sheng tai xue bao = The journal of applied ecology. 2008 Jun; 19(6):1396-400. doi: ". [PMID: 18808038]
  • Jessica L Reiner, Chung M Wong, Kathleen F Arcaro, Kurunthachalam Kannan. Synthetic musk fragrances in human milk from the United States. Environmental science & technology. 2007 Jun; 41(11):3815-20. doi: 10.1021/es063088a. [PMID: 17612154]
  • Haruhiko Nakata. Occurrence of synthetic musk fragrances in marine mammals and sharks from Japanese coastal waters. Environmental science & technology. 2005 May; 39(10):3430-4. doi: 10.1021/es050199l. [PMID: 15952346]
  • David R Hawkins, Lionel F Elsom, David Kirkpatrick, Richard A Ford, Anne Marie Api. Dermal absorption and disposition of musk ambrette, musk ketone and musk xylene in human subjects. Toxicology letters. 2002 May; 131(3):147-51. doi: 10.1016/s0378-4274(01)00548-3. [PMID: 11992733]
  • R Gatermann, S Biselli, H Hühnerfuss, G G Rimkus, M Hecker, L Karbe. Synthetic musks in the environment. Part 1: Species-dependent bioaccumulation of polycyclic and nitro musk fragrances in freshwater fish and mussels. Archives of environmental contamination and toxicology. 2002 May; 42(4):437-46. doi: 10.1007/s00244-001-0041-2. [PMID: 11994785]
  • J D Berset, P Bigler, D Herren. Analysis of nitro musk compounds and their amino metabolites in liquid sewage sludges using NMR and mass spectrometry. Analytical chemistry. 2000 May; 72(9):2124-31. doi: 10.1021/ac991006d. [PMID: 10815975]
  • G G Rimkus. Polycyclic musk fragrances in the aquatic environment. Toxicology letters. 1999 Dec; 111(1-2):37-56. doi: 10.1016/s0378-4274(99)00191-5. [PMID: 10630702]
  • G G Rimkus, R Gatermann, H Hühnerfuss. Musk xylene and musk ketone amino metabolites in the aquatic environment. Toxicology letters. 1999 Dec; 111(1-2):5-15. doi: 10.1016/s0378-4274(99)00190-3. [PMID: 10630699]
  • P Roveri, V Andrisano, A M Di Pietra, V Cavrini. GC-MS analysis of incenses for possible presence of allergenic nitromusks. Journal of pharmaceutical and biomedical analysis. 1998 Jul; 17(3):393-8. doi: 10.1016/s0731-7085(97)00219-7. [PMID: 9656149]
  • R A Ford, A M Api, P M Newberne. 90-day dermal toxicity study and neurotoxicity evaluation of nitromusks in the albino rat. Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association. 1990 Jan; 28(1):55-61. doi: 10.1016/0278-6915(90)90136-b. [PMID: 2312014]