Valtrats (BioDeep_00000000538)

   

PANOMIX_OTCML-2023


代谢物信息卡片


BUTANOIC ACID, 3-METHYL-, 4-((ACETYLOXY)METHYL)-6,7A-DIHYDROSPIRO(CYCLOPENTA-(C)PYRAN-7(1H),2-OXIRANE)-1,6-DIYL ESTER, (1S-(1-.ALPHA.,6-.ALPHA,,7- .BETA.,7A-.ALPHA.))-

化学式: C22H30O8 (422.1941)
中文名称: 戊曲酯, 缬草三酯
谱图信息: 最多检出来源 Chinese Herbal Medicine(otcml) 61.64%

分子结构信息

SMILES: CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1=CC(OC(=O)CC(C)C)C21CO1
InChI: InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1

描述信息

Valtratum is a fatty acid ester.
Valtrate is a natural product found in Valeriana pulchella, Valeriana alpestris, and other organisms with data available.
See also: Viburnum opulus bark (part of).
C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic
Valepotriate can be isolated from?Valeriana jatamansi?Jones, has anti-epileptic and anti-cancer activities[1][2].
Valepotriate can be isolated from?Valeriana jatamansi?Jones, has anti-epileptic and anti-cancer activities[1][2].

同义名列表

33 个代谢物同义名

BUTANOIC ACID, 3-METHYL-, 4-((ACETYLOXY)METHYL)-6,7A-DIHYDROSPIRO(CYCLOPENTA-(C)PYRAN-7(1H),2-OXIRANE)-1,6-DIYL ESTER, (1S-(1-.ALPHA.,6-.ALPHA,,7- .BETA.,7A-.ALPHA.))-; BUTANOIC ACID, 3-METHYL-, 4-((ACETYLOXY)METHYL)-6,7A-DIHYDROSPIRO(CYCLOPENTA-(C)PYRAN-7(1H),2-OXIRANE)-1,6-DIYL ESTER, (1S-(1-alpha,6-.ALPHA,,7-beta,7A-alpha))-; Butanoic acid, 3-methyl-, 4-((acetyloxy)methyl)-6,7a-dihydrospiro(cyclopenta(c)pyran-7(1H),2-oxirane)-1,6-diyl ester, (1S-(1-alpha,6-alpha,7-beta,7a-alpha))-; Butanoic acid, 3-methyl-, 1,1-[(1S,2R,6S,7aS)-4-[(acetyloxy)methyl]-6,7a-dihydrospiro[cyclopenta[c]pyran-7(1H),2-oxirane]-1,6-diyl] ester; [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2-oxirane]-6-yl] 3-methylbutanoate; [(1S,6S,7R,7aS)-4-(acetoxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2-oxirane]-6-yl] 3-methylbutanoate; (1S,6S,7R,7aS)-4-[(Acetyloxy)methyl]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2-oxirane]-1,6-diyl bis(3-methylbutanoate); (1S,2R,6S)-4-(acetoxymethyl)-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2-oxirane]-1,6-diyl bis(3-methylbutanoate); 1,7a-Dihydro-1,6-dihydroxyspiro(cyclopenta(c)pyran-7-(6H),2-oxirane)-4-methanol 4-acetate 1,6-diisovalerate; (7S)-4-Acetoxymethyl-1,6,7,7a-tetrahydro-1alpha,6alpha-bis(isovaleroyl)cyclopent(c)pyran-7-spiro-2-oxiran; 3a,4-Dihydro-3,4-dihydroxyspiro(benzofuran-2(3H),2-oxirane)-6-methanol 6-acetate 3,4-diisovalerate; 4-Acetoxymethyl-1,6,7,7a-tetrahydro-1,6-bis(isovaleryloxy)cyclopenta(c)pyran-7-spiro-2-oxiran; BDIAUFOIMFAIPU-KVJIRVJXSA-N; Valtrato [INN-Spanish]; Valtratum [INN-Latin]; VALTRATE [WHO-DD]; Valtrats [German]; VALTRATE (MART.); VALTRATE [MART.]; UNII-L3JQ035X9B; Valtrate [INN]; Halazuchrome B; MEGxp0_000900; ACon0_000478; Valepotriate; Baldrisedon; L3JQ035X9B; Valtratum; Valtrats; Valtrato; Valtrate; Valtratum; Valtrate



数据库引用编号

21 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)

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。

亚细胞结构定位 关联基因列表
Cytoplasm 15 ANXA5, BCL2, BDNF, CASP3, CASP7, CASP8, CCNB1, CNR2, MCL1, MSMP, MYC, NTRK2, PDGFRA, PIK3CA, STAT3
Peripheral membrane protein 1 ANXA5
Endosome membrane 1 NTRK2
Endoplasmic reticulum membrane 3 BCL2, PDGFRA, SLC7A11
Nucleus 10 BCL2, CASP3, CASP7, CASP8, CCNB1, GPX4, MCL1, MYC, PDGFRA, STAT3
cytosol 11 ANXA5, BCL2, CASP3, CASP7, CASP8, CCNB1, GPX4, MCL1, NTRK2, PIK3CA, STAT3
dendrite 3 BDNF, CNR2, NTRK2
centrosome 1 CCNB1
nucleoplasm 9 ATP2B1, CASP3, CASP7, CASP8, CCNB1, MCL1, MYC, PDGFRA, STAT3
RNA polymerase II transcription regulator complex 1 STAT3
Cell membrane 4 ATP2B1, NTRK2, PDGFRA, SLC7A11
lamellipodium 2 CASP8, PIK3CA
Cell projection, axon 1 NTRK2
Early endosome membrane 1 NTRK2
Multi-pass membrane protein 2 ATP2B1, SLC7A11
Synapse 1 ATP2B1
cell junction 1 PDGFRA
cell surface 1 SLC7A11
glutamatergic synapse 2 ATP2B1, CASP3
Golgi apparatus 1 PDGFRA
neuronal cell body 1 CASP3
presynaptic membrane 1 ATP2B1
sarcolemma 1 ANXA5
synaptic vesicle 1 BDNF
Cytoplasm, cytosol 1 CASP7
plasma membrane 7 ATP2B1, CNR2, NTRK2, PDGFRA, PIK3CA, SLC7A11, STAT3
synaptic vesicle membrane 1 ATP2B1
terminal bouton 1 NTRK2
Membrane 10 ANXA5, ATP2B1, BCL2, BDNF, CCNB1, MCL1, MYC, NTRK2, PDGFRA, SLC7A11
axon 3 BDNF, CCK, NTRK2
basolateral plasma membrane 2 ATP2B1, SLC7A11
extracellular exosome 3 ANXA5, ATP2B1, GPX4
endoplasmic reticulum 2 BCL2, CNR2
extracellular space 4 BDNF, CASP7, CCK, MSMP
perinuclear region of cytoplasm 3 BDNF, NTRK2, PIK3CA
intercalated disc 1 PIK3CA
mitochondrion 4 BCL2, CASP8, GPX4, MCL1
protein-containing complex 5 BCL2, CASP8, GPX4, MYC, PDGFRA
intracellular membrane-bounded organelle 1 ATP2B1
postsynaptic density 2 CASP3, NTRK2
Single-pass type I membrane protein 3 NTRK2, PDGFRA, SLC7A11
Secreted 3 BDNF, CCK, MSMP
extracellular region 3 ANXA5, BDNF, CCK
Mitochondrion outer membrane 1 BCL2
Single-pass membrane protein 2 BCL2, MCL1
mitochondrial outer membrane 3 BCL2, CASP8, MCL1
mitochondrial matrix 1 CCNB1
transcription regulator complex 1 STAT3
Cell projection, cilium 1 PDGFRA
Cytoplasmic vesicle, secretory vesicle, synaptic vesicle membrane 1 ATP2B1
Nucleus membrane 1 BCL2
Bcl-2 family protein complex 2 BCL2, MCL1
nuclear membrane 1 BCL2
external side of plasma membrane 2 ANXA5, PDGFRA
dendritic spine 1 NTRK2
perikaryon 1 CNR2
nucleolus 1 MYC
Early endosome 1 NTRK2
apical part of cell 1 SLC7A11
postsynaptic membrane 1 CNR2
Cell projection, lamellipodium 1 CASP8
Cytoplasm, perinuclear region 1 NTRK2
pore complex 1 BCL2
focal adhesion 1 ANXA5
collagen-containing extracellular matrix 1 ANXA5
lateral plasma membrane 2 ATP2B1, SLC7A11
receptor complex 2 NTRK2, PDGFRA
Zymogen granule membrane 1 ANXA5
cilium 1 PDGFRA
chromatin 2 MYC, STAT3
cell projection 1 ATP2B1
cytoskeleton 1 CASP8
Secreted, extracellular space 1 CASP7
brush border membrane 1 SLC7A11
Nucleus, nucleolus 1 MYC
spindle pole 1 CCNB1
Basolateral cell membrane 2 ATP2B1, SLC7A11
Cell projection, microvillus membrane 1 SLC7A11
microvillus membrane 1 SLC7A11
nuclear envelope 2 GPX4, MYC
microvillus 1 PDGFRA
myosin complex 1 MCL1
Nucleus, nucleoplasm 2 MCL1, MYC
Cell projection, dendrite 2 CNR2, NTRK2
Presynaptic cell membrane 1 ATP2B1
cell body 1 CASP8
myelin sheath 1 BCL2
endoplasmic reticulum lumen 1 BDNF
axon terminus 1 NTRK2
phosphatidylinositol 3-kinase complex 1 PIK3CA
phosphatidylinositol 3-kinase complex, class IA 1 PIK3CA
RNA polymerase II transcription repressor complex 1 MYC
immunological synapse 1 ATP2B1
outer kinetochore 1 CCNB1
vesicle membrane 1 ANXA5
extrinsic component of cytoplasmic side of plasma membrane 1 CNR2
CD95 death-inducing signaling complex 1 CASP8
death-inducing signaling complex 2 CASP3, CASP8
ripoptosome 1 CASP8
Rough endoplasmic reticulum 1 MYC
astrocyte projection 1 SLC7A11
Myc-Max complex 1 MYC
cyclin B1-CDK1 complex 1 CCNB1
[Isoform Mitochondrial]: Mitochondrion 1 GPX4
endothelial microparticle 1 ANXA5
BAD-BCL-2 complex 1 BCL2
photoreceptor ribbon synapse 1 ATP2B1
[Neurotrophic factor BDNF precursor form]: Secreted 1 BDNF
[Isoform Cytoplasmic]: Cytoplasm 1 GPX4
phosphatidylinositol 3-kinase complex, class IB 1 PIK3CA
nucleoplasmic reticulum 1 MYC


文献列表

  • Moritz Winker, Antoine Chauveau, Martin Smieško, Olivier Potterat, Alexander Areesanan, Amy Zimmermann-Klemd, Carsten Gründemann. Immunological evaluation of herbal extracts commonly used for treatment of mental diseases during pregnancy. Scientific reports. 2023 Jun; 13(1):9630. doi: 10.1038/s41598-023-35952-5. [PMID: 37316493]
  • Sualiha Afzal, Xian Zhou, King Or, Ritesh Raju, Gerald Münch. Identification of Nrf2 Activators from the Roots of Valeriana officinalis. Planta medica. 2023 Jan; 89(1):30-45. doi: 10.1055/a-1887-2016. [PMID: 35764305]
  • Wei Xu, Huan Yu. Valtrate antagonizes malignant phenotypes of lung cancer cells by reducing SLC7A11. Human & experimental toxicology. 2022 Jan; 41(?):9603271221124096. doi: 10.1177/09603271221124096. [PMID: 36048842]
  • Shasha Tian, Zhizi Wang, Zeqi Wu, Yingying Wei, Bo Yang, Siyue Lou. Valtrate from Valeriana jatamansi Jones induces apoptosis and inhibits migration of human breast cancer cells in vitro. Natural product research. 2020 Sep; 34(18):2660-2663. doi: 10.1080/14786419.2018.1548454. [PMID: 30638055]
  • Sheng Lin, Peng Fu, Tao Chen, Ji Ye, Xian-Wen Yang, Wei-Dong Zhang. Three minor valepotriate isomers from Valeriana jatamansi and their cytotoxicity. Journal of Asian natural products research. 2017 Jan; 19(1):15-21. doi: 10.1080/10286020.2016.1258065. [PMID: 27924641]
  • Lichao Sun, Jiqing Qiu, Guangming Wang, Weihong Lin, Nan Zhang. Development of a LC-MS-MS Method for Quantification of Valtrate and Its Application to Pharmacokinetic Study. Journal of chromatographic science. 2015 Oct; 53(9):1597-602. doi: 10.1093/chromsci/bmv062. [PMID: 26006134]
  • Xiaoguang Li, Tao Chen, Sheng Lin, Jing Zhao, Peizhan Chen, Qian Ba, He Guo, Yanling Liu, Jingquan Li, Ruiai Chu, Lei Shan, Weidong Zhang, Hui Wang. Valeriana jatamansi constituent IVHD-valtrate as a novel therapeutic agent to human ovarian cancer: in vitro and in vivo activities and mechanisms. Current cancer drug targets. 2013 May; 13(4):472-83. doi: 10.2174/1568009611313040009. [PMID: 23597199]
  • Liz Girardi Müller, Luisa de Andrade Salles, Satchie Sakamoto, Ana Cristina Stein, Simone Tasca Cargnin, Eduardo Cassel, Rubem Figueiró Vargas, Stela Maris Kuze Rates, Gilsane Lino von Poser. Effect of storage time and conditions on the diene valepotriates content of the extract of Valeriana glechomifolia obtained by supercritical carbon dioxide. Phytochemical analysis : PCA. 2012 May; 23(3):222-7. doi: 10.1002/pca.1346. [PMID: 21953720]
  • Gustavo M Bettero, Luisa Salles, Renata M Rosário Figueira, Gilsane von Poser, Stela M K Rates, François Noël, Luis Eduardo M Quintas, Luis E M Quintas. In vitro effect of valepotriates isolated from Valeriana glechomifolia on rat P-type ATPases. Planta medica. 2011 Oct; 77(15):1702-6. doi: 10.1055/s-0030-1271084. [PMID: 21567360]
  • Lisa M Del Valle-Mojica, Yoshira M Ayala-Marín, Carmen M Ortiz-Sanchez, Bianca A Torres-Hernández, Safa Abdalla-Mukhaimer, José G Ortiz. Selective Interactions of Valeriana officinalis Extracts and Valerenic Acid with [H]Glutamate Binding to Rat Synaptic Membranes. Evidence-based complementary and alternative medicine : eCAM. 2011; 2011(?):403591. doi: 10.1155/2011/403591. [PMID: 21584239]
  • Hong-ye Di, Jin-li Shi, Xing-li Yan, Ren Zhao, Yong Liu, Pei-gen Xiao. [Study on quality specification of Rhizoma et Radix Valeriana Jatamansi]. Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica. 2007 Nov; 32(22):2357-9. doi: . [PMID: 18257257]
  • Urs Simmen, Caroline Saladin, Priska Kaufmann, Manisha Poddar, Christine Wallimann, Willi Schaffner. Preserved pharmacological activity of hepatocytes-treated extracts of valerian and St. John's wort. Planta medica. 2005 Jul; 71(7):592-8. doi: 10.1055/s-2005-871262. [PMID: 16041642]
  • C M Bello de Carvalho, N Maurmann, D I Luz, A G Fett-Neto, S B Rech. Control of development and valepotriate production by auxins in micropropagated Valeriana glechomifolia. Plant cell reports. 2004 Oct; 23(4):251-5. doi: 10.1007/s00299-004-0827-6. [PMID: 15252693]
  • Andréia Loviane Silva, Sandra Beatriz Rech, Gilsane Lino von Poser. Quantitative determination of valepotriates from Valeriana native to South Brazil. Planta medica. 2002 Jun; 68(6):570-2. doi: 10.1055/s-2002-32544. [PMID: 12094311]
  • A J P Francis, R J W Dempster. Effect of valerian, Valeriana edulis, on sleep difficulties in children with intellectual deficits: randomised trial. Phytomedicine : international journal of phytotherapy and phytopharmacology. 2002 May; 9(4):273-9. doi: 10.1078/0944-7113-00110. [PMID: 12120807]
  • Patricia Castillo, Alejandro Zamilpa, Judith Márquez, Georgina Hernández, Miguel Lara, Laura Alvarez. Comparative study of differentiation levels and valepotriate content of in vitro cultures and regenerated and wild plants of Valeriana edulis ssp.procera. Journal of natural products. 2002 Apr; 65(4):573-5. doi: 10.1021/np0104267. [PMID: 11975504]
  • R Andreatini, J R Leite. Effect of valepotriates on the behavior of rats in the elevated plus-maze during diazepam withdrawal. European journal of pharmacology. 1994 Aug; 260(2-3):233-5. doi: 10.1016/0014-2999(94)90342-5. [PMID: 7988648]
  • S Tufik, K Fujita, M de L Seabra, L L Lobo. Effects of a prolonged administration of valepotriates in rats on the mothers and their offspring. Journal of ethnopharmacology. 1994 Jan; 41(1-2):39-44. doi: 10.1016/0378-8741(94)90055-8. [PMID: 8170157]
  • C Keochanthala-Bounthanh, M Haag-Berrurier, J P Beck, R Anton. Effects of thiol compounds versus the cytotoxicity of valepotriates on cultured hepatoma cells. Planta medica. 1990 Apr; 56(2):190-2. doi: 10.1055/s-2006-960923. [PMID: 2353067]
  • A A Bettermann. [Autonomic disorders in general practice. Possibilities of drug therapy with Baldrisedon]. ZFA. Zeitschrift fur Allgemeinmedizin. 1981 Feb; 57(4):288-94. doi: ". [PMID: 7234110]
  • G Settergren, B S Lindblad, B Persson. Cerebral blood flow and exchange of oxygen, glucose, ketone bodies, lactate, pyruvate and amino acids in infants. Acta paediatrica Scandinavica. 1976 May; 65(3):343-53. doi: 10.1111/j.1651-2227.1976.tb04896.x. [PMID: 5840]