E6GC3KV7JK (BioDeep_00000230061)

 

Secondary id: BioDeep_00000265030, BioDeep_00000399394

PANOMIX_OTCML-2023


代谢物信息卡片


InChI=1/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1

化学式: C17H20O9 (368.110727)
中文名称: 3-咖啡酰奎尼酸甲酯, 绿原酸甲酯, 3-咖啡酰奎尼酸甲酯
谱图信息: 最多检出来源 Viridiplantae(plant) 1.58%

分子结构信息

SMILES: COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O
InChI: InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1

描述信息

3-O-caffeoylquinic acid methyl ester is a quinic acid.
Methyl chlorogenate is a natural product found in Centaurea bracteata, Lonicera japonica, and other organisms with data available.
See also: Manilkara zapota fruit (part of).
3-O-Caffeoylquinic acid methyl ester is a chemical constituent of Pyrrosia calvata[1].
3-O-Caffeoylquinic acid methyl ester is a chemical constituent of Pyrrosia calvata[1].

同义名列表

19 个代谢物同义名

InChI=1/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1; CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, METHYL ESTER, (1S-(1.ALPHA.,3.BETA.,4.ALPHA.,5.ALPHA.))-; Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, methyl ester, (1S-(1alpha,3beta,4alpha,5alpha))-; Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)-; Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)-; Cyclohexanecarboxylic acid, 3-(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl-Oxy-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)-; (1S,3R,4R,5R)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid methyl ester; methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate; methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylate; 3-O-Caffeoylquinic acid methyl ester; Chlorogenic acid, methyl ester; Chlorogenic acid methyl ester; MZNIJRAPCCELQX-AWOKGZDASA-; Methyl 5-o-caffeoylquinate; chlorogenic methyl ester; Methyl Chlorogenic Acid; Methyl chlorogenate; UNII-E6GC3KV7JK; E6GC3KV7JK



数据库引用编号

8 个数据库交叉引用编号

分类词条

相关代谢途径

Reactome(0)

BioCyc(0)

PlantCyc(0)

代谢反应

0 个相关的代谢反应过程信息。

Reactome(0)

BioCyc(0)

WikiPathways(0)

Plant Reactome(0)

INOH(0)

PlantCyc(0)

COVID-19 Disease Map(0)

PathBank(0)

PharmGKB(0)

2 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

  • Ali Rıza Tüfekçi, İbrahim Demirtaş, Hüseyin Akşit, Şevki Arslan, Kübra Kocabıyık, Sibel Zeybek, Tevfik Ozen, Ekrem Köksal. Two new compounds from endemic Centaurea paphlagonica (Bornm.) Wagenitz and their cytotoxic activities. Chemical biology & drug design. 2024 Jan; 103(1):e14409. doi: 10.1111/cbdd.14409. [PMID: 38030403]
  • H He, Y Sui, X Yu, G Luo, J Xue, W Yang, Y Long. Potential low toxic alternative for Na-Cl cotransporter inhibition: A diuretic effect and mechanism study of Pyrrosia petiolosa. Annales pharmaceutiques francaises. 2024 Jan; 82(1):44-52. doi: 10.1016/j.pharma.2023.07.002. [PMID: 37422255]
  • Karolina Szymborska, Rafał Frański, Monika Beszterda-Buszczak. Extraction with Acidified Methanol-An Easy and Effective Method of Methyl Chlorogenate Formation, as Studied by ESI-MS. Molecules (Basel, Switzerland). 2022 Nov; 27(21):. doi: 10.3390/molecules27217543. [PMID: 36364364]
  • Gabriela Jasso Díaz, Glafiro Torres Hernández, Alejandro Zamilpa, Carlos Miguel Becerril Pérez, J Efrén Ramírez Bribiesca, Omar Hernández Mendo, Hussein Sánchez Arroyo, Manasés González Cortazar, Pedro Mendoza de Gives. In vitro assessment of Argemone mexicana, Taraxacum officinale, Ruta chalepensis and Tagetes filifolia against Haemonchus contortus nematode eggs and infective (L3) larvae. Microbial pathogenesis. 2017 Aug; 109(?):162-168. doi: 10.1016/j.micpath.2017.05.048. [PMID: 28578091]
  • Jin-qian Yu, Zhao-ping Wang, Heng Zhu, Gang Li, Xiao Wang. [Chemical constituents of Lonicera japonica roots and their anti-inflammatory effects]. Yao xue xue bao = Acta pharmaceutica Sinica. 2016 07; 51(7):1110-6. doi: . [PMID: 29897205]
  • Tochukwu J N Okonkwo, Patience O Osadebe, Peter Proksch. Bioactive Phenylpropanoids, Phenolic Acid and Phytosterol from Landolphia owariensis P. Beauv Stringy Seed Pulp. Phytotherapy research : PTR. 2016 Jan; 30(1):78-83. doi: 10.1002/ptr.5503. [PMID: 26537109]
  • Yi-xi Yang, Yong-sheng Jin, Hai-sheng Chen. [Chemical Constituents from Polygonum paleaceum]. Zhong yao cai = Zhongyaocai = Journal of Chinese medicinal materials. 2016 Jan; 39(1):110-2. doi: ". [PMID: 30080011]
  • Bui Thi Thuy Luyen, Bui Huu Tai, Nguyen Phuong Thao, Ji Yun Cha, Hoon Yeon Lee, Young Mi Lee, Young Ho Kim. Anti-inflammatory components of Chrysanthemum indicum flowers. Bioorganic & medicinal chemistry letters. 2015 Jan; 25(2):266-9. doi: 10.1016/j.bmcl.2014.11.054. [PMID: 25497988]
  • Wayne E Zeller. Synthesis of 1-O-methylchlorogenic acid: reassignment of structure for MCGA3 isolated from bamboo (Phyllostachys edulis) leaves. Journal of agricultural and food chemistry. 2014 Feb; 62(8):1860-5. doi: 10.1021/jf4042112. [PMID: 24460043]
  • Seung Young Lee, Eunjung Moon, Sun Yeou Kim, Kang Ro Lee. Quinic acid derivatives from Pimpinella brachycarpa exert anti-neuroinflammatory activity in lipopolysaccharide-induced microglia. Bioorganic & medicinal chemistry letters. 2013 Apr; 23(7):2140-4. doi: 10.1016/j.bmcl.2013.01.115. [PMID: 23462643]
  • Maira Huerta-Reyes, Maribel Herrera-Ruiz, Manasés González-Cortazar, Alejandro Zamilpa, Esther León, Ricardo Reyes-Chilpa, Arturo Aguilar-Rojas, Jaime Tortoriello. Neuropharmacological in vivo effects and phytochemical profile of the extract from the aerial parts of Heteropterys brachiata (L.) DC. (Malpighiaceae). Journal of ethnopharmacology. 2013 Mar; 146(1):311-7. doi: 10.1016/j.jep.2012.12.049. [PMID: 23313391]
  • Jeong Ah Kim, Seo Young Yang, Anthony Wamiru, James B McMahon, Stuart F J Le Grice, John A Beutler, Young Ho Kim. New monoterpene glycosides and phenolic compounds from Distylium racemosum and their inhibitory activity against ribonuclease H. Bioorganic & medicinal chemistry letters. 2011 May; 21(10):2840-4. doi: 10.1016/j.bmcl.2011.03.091. [PMID: 21489793]
  • Lei Chen, Zeng-Yan Song, Jin-Jiang Wang, Hong-Tao Song, Guo-Gang Zhang, Jin-Hui Wang. [Studies on the chemical constituents from aerial parts of Gynura divaricata]. Zhong yao cai = Zhongyaocai = Journal of Chinese medicinal materials. 2010 Mar; 33(3):373-6. doi: ". [PMID: 20681301]
  • Shuang Song, Yixiu Li, Ziming Feng, Jianshuang Jiang, Peicheng Zhang. Hepatoprotective constituents from the roots and stems of Erycibe hainanesis. Journal of natural products. 2010 Feb; 73(2):177-84. doi: 10.1021/np900593q. [PMID: 20092289]
  • Jiang Meng, Xiao-Ping Dong, Yi-Sheng Zhou, Zhi-Hong Jiang, Sze-Yin Kelvin Leung, Zhong-Zhen Zhao. [Studies on chemical constituents of phenols in fresh Houttuynia cordata]. Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica. 2007 May; 32(10):929-31. doi: ". [PMID: 17655149]
  • H Wang, M G Nair, G M Strasburg, A M Booren, J I Gray. Novel antioxidant compounds from tart cherries (Prunus cerasus). Journal of natural products. 1999 Jan; 62(1):86-8. doi: 10.1021/np980268s. [PMID: 9917288]