Month: October 2022

Niculescu, S. P.; Atkinson, A.; Hammond, G.; Lewis, M. published the artcile< Using fragment chemistry data mining and probabilistic neural networks in screening chemicals for acute toxicity to the fathead minnow>, Quality Control of 112-63-0, the main research area is model probabilistic neural network toxicity fathead minnow; structure activity relationship organic chem toxicity Pimephales.

The paper is illustrating how the general data mining methodol. may be adapted to provide solutions to the problem of high throughput virtual screening of organic chems. for possible acute toxicity to the fathead minnow fish. The present approach involves mining fragment information from chem. structures and is using probabilistic neural networks to model the relationship between structure and toxicity. Probabilistic neural networks implement a special class of multivariate non-linear Bayesian statistical models. The math. principles supporting their use for value prediction purposes are clarified and their peculiarities discussed. As part of the research phase of the data mining process, a dataset consisting of 800 structures and associated fathead minnow (Pimephales promelas) 96-h LC50 acute toxicity endpoint information is used for both the purpose of identifying an advantageous combination of fragment descriptors and for training the neural networks. As a result, two powerful models are generated. Model 1 implements the basic PNN with Gaussian kernel (statistical corrections included) while Model 2 implements the PNN with Gaussian kernel and separated variables. External validation is performed using a sep. dataset consisting of 86 structures and associated toxicity information. Both learning and generalization capabilities of the two models are investigated and their limitations discussed.

SAR and QSAR in Environmental Research published new progress about Alcohols, C12-13, ethoxylated Role: ADV (Adverse Effect, Including Toxicity), BIOL (Biological Study). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Quality Control of 112-63-0.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Singh, Simranjit X.; Yang, Rui; Roso, Kristen; Hansen, Landon J.; Du, Changzheng; Chen, Lee H.; Greer, Paula K.; Pirozzi, Christopher J.; He, Yiping published the artcile< Purine Synthesis Inhibitor L-Alanosine Impairs Mitochondrial Function and Stemness of Brain Tumor Initiating Cells>, Name: (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is brain tumor mitochondrial function purine synthesis inhibitor alanosine; MTAP; adenine; alanosine; drug resistance; glioma stem cells; mitochondria; purine.

Glioblastoma (GBM) is a lethal brain cancer exhibiting high levels of drug resistance, a feature partially imparted by tumor cell stemness. Recent work shows that homozygous MTAP deletion, a genetic alteration occurring in about half of all GBMs, promotes stemness in GBM cells. Exploiting MTAP loss-conferred deficiency in purine salvage, we demonstrate that purine blockade via treatment with L-Alanosine (ALA), an inhibitor of de novo purine synthesis, attenuates stemness of MTAP-deficient GBM cells. This ALA-induced reduction in stemness is mediated in part by compromised mitochondrial function, highlighted by ALA-induced elimination of mitochondrial spare respiratory capacity. Notably, these effects of ALA are apparent even when the treatment was transient and with a low dose. Finally, in agreement with diminished stemness and compromised mitochondrial function, we show that ALA sensitizes GBM cells to temozolomide (TMZ) in vitro and in an orthotopic GBM model. Collectively, these results identify purine supply as an essential component in maintaining mitochondrial function in GBM cells and highlight a critical role of mitochondrial function in sustaining GBM stemness. We propose that purine synthesis inhibition can be beneficial in combination with the standard of care for MTAP-deficient GBMs, and that it may be feasible to achieve this benefit without inflicting major toxicity.

Biomedicines published new progress about Brain neoplasm. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Name: (9Z,12Z)-Methyl octadeca-9,12-dienoate.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Shibata, Norio; Suzuki, Emiko; Asahi, Toru; Shiro, Motoo published the artcile< Enantioselective Fluorination Mediated by Cinchona Alkaloid Derivatives/Selectfluor Combinations: Reaction Scope and Structural Information for N-Fluoro cinchona Alkaloids>, Reference of 112-63-0, the main research area is crystal structure fluoroammonium cinchona alkaloid fluorination reagent; oxindole enantioselective fluorination cinchona alkaloid Selectfluor; fluorocyanoacetate enantioselective preparation; dihydroquinine chlorobenzoate Selectfluor enantioselective fluorination; enantioselective fluorination cinchona alkaloid mediated.

Cinchona-alkaloid/Selectfluor combinations efficiently fluorinated a variety of carbonyl compounds in a highly enantioselective manner to furnish chiral α-fluorocarbonyl compounds The dihydroquinine 4-chlorobenzoate/Selectfluor combination was effective for enantioselective fluorination of indanone silyl ethers I (R = benzyl, Me, Et) and tetralone silyl ethers II (R = benzyl, Me, Et) to give fluoroindanones III and fluorotetralones IV in up to 91% ee. The first enantioselective syntheses of chiral derivatizing reagents 4-MeC6H4CF(CN)CO2Et, R1CF(CN)CO2Me (R1 = 2-naphthyl), and PhCF(CN)CO2Et were accomplished with high ee and in high chem. yields using the dihydroquinidine acetate/Selectfluor combination. 3-Fluorooxindoles were prepared with ee up to 83% using 1,4-bis(9-O-dihydroquininyl)anthraquinone/Selectfluor or 2,5-bis(9-O-dihydroquinidinyl)-2,5-diphenylpyrimidine/Selectfluor combinations. Since the combinations are conveniently prepared in situ from readily available reagents, the present system represents a practical method for enantioselective fluorination. X-ray crystallog. and 1H NMR analyses of the cinchona alkaloids/Selectfluor combination have established that the species that mediate this novel reaction are N-fluoroammonium cinchona alkaloid tetrafluoroborates, which adopt open conformations.

Journal of the American Chemical Society published new progress about Cinchona alkaloids Role: RCT (Reactant), RACT (Reactant or Reagent). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Reference of 112-63-0.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Manzocchi, E.; Martin, B.; Bord, C.; Verdier-Metz, I.; Bouchon, M.; De Marchi, M.; Constant, I.; Giller, K.; Kreuzer, M.; Berard, J.; Musci, M.; Coppa, M. published the artcile< Feeding cows with hay, silage, or fresh herbage on pasture or indoors affects sensory properties and chemical composition of milk and cheese>, Related Products of 112-63-0, the main research area is milk cheese feeding cow silage herbage indoor sensory property; cheese sensory profile; dairy cow; herbage utilization method; milk sensory profile.

In European countries, silage-free feeding is an ancient tradition and has a particularly pos. reputation among consumers. In the present study, we compared grass-based forages from the same plot conserved as hay or silage or fed fresh either on pasture or indoors, and we evaluated the differences in sensory properties of milk and uncooked pressed cheese. All herbage from the first cut of a grassland dominated by perennial ryegrass was harvested on the same day and preserved either as hay or silage. The first regrowth of the same plot was used for strip grazing or green feeding indoors. Balanced by breed, 24 Montbeliarde and 24 Holstein cows were allocated to the 4 treatments. Apart from the forages, the late-lactation cows received 3 kg/d of dry matter from concentrate After 2 wk of dietary adaptation, the bulk milk of 3 subgroups, each with 4 cows, was collected. Part of the milk was pasteurized, and part was left raw and partly transformed to small-sized Cantal-type cheese ripened for 9 wk. Milk and cheese underwent descriptive sensory anal. by a trained sensory panel, as well as analyses of physicochem. traits. Volatile organic compounds of the cheeses were also analyzed. Raw and pasteurized milk from hay-fed cows had less intense odors of cooked milk, cream, and barnyard than milk from grazing cows, whereby the effect of pasteurization did not differ between herbage utilization methods. Cheeses obtained from cows fed fresh herbage (grazing and indoors) were clearly yellower than cheeses from silage- and hay-fed cows, which coincided with the color intensity perceived by the panelists. Moreover, cheeses from cows fed fresh herbage had more intense barnyard and dry fruit flavors, were perceived as creamier and having less lactic odor, and exhibited more fat exudation than those from cows fed conserved herbage. Only a few differences were observed in milk and cheeses from hay-fed compared with silage-fed cows, and those differences were far less pronounced than those of milk and cheeses from cows fed fresh herbage. In conclusion, the present study did not substantiate assumptions of clear sensory differences of milk and uncooked pressed cheese from hay-fed compared with silage-fed cows. For the first time, this study reports that the global flavor intensity of cheeses from indoor green-fed cows is similar to that of cheeses derived from cows fed conserved forages, whereas cheeses from grazing cows have the greatest global flavor intensity.

Journal of Dairy Science published new progress about Acids Role: FFD (Food or Feed Use), PRP (Properties), BIOL (Biological Study), USES (Uses). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Related Products of 112-63-0.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Suri, Deepa; Banerji, Kalyan K.; Kothari, Seema published the artcile< Correlation analysis of reactivity in the oxidation of substituted benzyl alcohols by pyridinium hydrobromide perbromide>, Product Details of C19H34O2, the main research area is correlation analysis reactivity oxidation benzyl alc; pyridinium hydrobromide perbromide oxidation benzyl alc; LFER oxidation benzyl alc.

Correlation anal. of the effect of substituents in the oxidation of benzyl alc. by pyridinium hydrobromide perbromide indicates the presence of an electron-deficient carbon center in the transition state and a steric acceleration of the reaction.

Journal of Chemical Research, Synopses published new progress about Formation constant. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Product Details of C19H34O2.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Peng, Yiyuan; Liu, Hanliang; Tang, Min; Cai, Lisheng; Pike, Victor published the artcile< Highly efficient N-monomethylation of primary aryl amines>, Related Products of 112-63-0, the main research area is monomethylation primary aryl amine.

A highly efficient method for specific synthesis of N-monomethylarylamines is presented. Anilines were treated with acetic anhydride and triethylamine in dry CH2Cl2 to give the corresponding acetamides. The subsequent N-monomethylation of acetyl aryl amines with Me iodide and NaH in THF introduced Me group. Acid hydrolysis of the N-Me acetanilides in ethylene glycol generated the corresponding N-methyl-N-aryl amines in high yields. This method was also used to synthesize (E)-2-bromo-5-(4-methylaminostyryl)pyridine that may be useful as an amyloid imaging agent for Alzheimer’s disease.

Chinese Journal of Chemistry published new progress about Acetylation (protection of amines before methylation). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Related Products of 112-63-0.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Suzuki, Hitomi; Takeuchi, Toyomi; Mori, Tadashi published the artcile< Ozone-Mediated Nitration of Phenylalkyl Ethers, Phenylacetic Esters, and Related Compounds with Nitrogen Dioxide. The Highest Ortho Substitution Observed in the Electrophilic Nitration of Arenes>, Quality Control of 30095-98-8, the main research area is ozone nitration phenylalkyl ether phenylacetate; aryl ether nitration Kyodai regiochem; regioselective substitution Kyodi nitration phenyl ether; Kyodai nitration phenylalkyl ether benzeneacetate; electrophilic nitration nitrogen dioxide.

By the combined action of ozonized oxygen and nitrogen dioxide (the Kyodai nitration), the title compounds were smoothly nitrated in dichloromethane at subzero degrees with high ortho positional selectivity. Although the conventional nitration of phenylacetic acid and esters mainly produces m- and p-nitro derivatives, the present nitration offers a simple high-yield synthesis of o-nitro derivatives which are important as precursor in organic synthesis. The proportions of the ortho isomer in the nitration products from Me 2-phenylethyl ether and Me phenylacetate were 71 and 88%, resp., the latter value being the highest ortho isomer proportion so far observed in the electrophilic aromatic nitration. The observed high ortho selectivity has been rationalized in terms of radical cation intermediate and six-membered cyclic transition state.

Journal of Organic Chemistry published new progress about Alkyl aryl ethers Role: RCT (Reactant), RACT (Reactant or Reagent). 30095-98-8 belongs to class esters-buliding-blocks, and the molecular formula is C9H9NO4, Quality Control of 30095-98-8.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Ruan, Yonglan; Ling, Jinying; Ye, Fan; Cheng, Nuo; Wu, Fei; Tang, Zongxiang; Cheng, Xiaolan; Liu, Hongquan published the artcile< Paeoniflorin alleviates CFA-induced inflammatory pain by inhibiting TRPV1 and succinate/SUCNR1-HIF-1α/NLPR3 pathway>, Product Details of C19H34O2, the main research area is paeoniflorin SUCNR TRPV HIF NLRP CFA inflammatory pain signaling; Inflammatory pain; NLPR3; Paeoniflorin; SUCNR1; Succinate; TRPV1.

Treatment of chronic inflammatory pain remains a major goal in the clinic. It is thus of prime importance to characterize inherent pathophysiol. pathways to design new therapeutic strategies and analgesics for pain management. Paeoniflorin (PF), a monoterpenoid glycoside from Paeonia lactiflora Pallas plants, possesses promising anti-nociceptive property. However, therapeutic effect and underlying mechanism of action of PF on inflammatory pain have not yet been fully elucidated. In this study, we aim to investigate the analgesic effect further and clarify its mechanism of action of PF on complete freund’s adjuvant (CFA)-evoked inflammatory pain. Twenty-four male mice were divided into 3 groups: sham, CFA, and CFA + PF groups (n = 8/group). Mice were treated with normal saline or PF (30 mg/kg) for 11 days. Footpad swelling (n = 8/group), mech. (n = 8/group) and thermal hypersensitivity (n = 8/group) were measured to evaluate the analgesic effect of PF on CFA-injected mice. At the end of the animal experiment, blood and L4-L6 dorsal root ganglion neurons were collected to assess the therapeutic effect of PF on CFA-induced inflammatory pain. Next, hematoxylin and eosin, quant. realtime PCR, ELISA, capsaicin and di-Me succinate induced pain test (n = 8/group), motor coordination test (n = 8/group), tail flicking test (n = 8/group), pyruvate and succinate dehydrogenase assay (n = 6/group), immunohistochem. staining, were performed to clarify the action mechanism of PF on CFA-evoked inflammatory pain. Besides, the effect of PF on TRPV1 was evaluated by whole-cell patch clamp recording on primary neurons (n = 7). Finally, mol. docking further performed to evaluate the binding ability of PF to TRPV1. PF significantly relieved inflammatory pain (P < 0.001) and paw edema (P < 0.001) on a complete Freund adjuvant (CFA)-induced peripheral inflammatory pain model. Furthermore, PF inhibited neutrophil infiltration (P < 0.01), IL-1β increase (P< 0.01), and pain-related peptide substance P release (P < 0.001). Intriguingly, CFA-induced succinate aggregation was notably reversed by PF via modulating pyruvate and SDH activity (P < 0.01). In addition, PF dampened the high expression of subsequent succinate receptor SUCNR1 (P < 0.01), HIF-1α(P < 0.05), as well as the activation of NLRP3 inflammasome (P < 0.05) and TRPV1 (P < 0.05). More importantly, both capsaicin and di-Me succinate supplementation obviously counteracted the pain-relieving effect of PF and TRPV1 (P < 0.01 or P < 0.001). Our findings suggest that PF can significantly relieve CFA-induced paw swelling, as well as mech. and thermal hyperalgesia. PF alleviated inflammatory pain partly through inhibiting the activation of TRPV1 and succinate/SUCNR1-HIF-1α/NLRP3 pathway. Furthermore, we found that PF exerted its analgesic effect without affecting motor coordination and pain-related cold ion-channels. In summary, this study may provide valuable evidence for the potential application of PF as therapeutic strategy for inflammatory pain treatment. International Immunopharmacology published new progress about Analgesia. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Product Details of C19H34O2.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Lee, Kyungae; Campbell, Jennifer; Swoboda, Jonathan G.; Cuny, Gregory D.; Walker, Suzanne published the artcile< Development of improved inhibitors of wall teichoic acid biosynthesis with potent activity against Staphylococcus aureus>, Recommanded Product: (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is antibacterial Staphylococcus wall teichoate biosynthesis inhibitor preparation structure activity.

A small mol. (1835F03) that inhibits Staphylococcus aureus wall teichoic acid biosynthesis, a proposed antibiotic target, has been discovered. Rapid, parallel, solution-phase synthesis was employed to generate a focused library of analogs, providing detailed information about structure-activity relationships and leading to the identification of targocil, a potent antibiotic.

Bioorganic & Medicinal Chemistry Letters published new progress about Antibacterial agents. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Recommanded Product: (9Z,12Z)-Methyl octadeca-9,12-dienoate.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Li, Dan; Dai, Yitong; Chen, Xuejiao; Zhang, Xuena; Yue, Danwei; Wang, Jingying; Guo, Yongsheng published the artcile< Stability and catalytic activity of hyperbranched polyglycerol stabilized gold nanofluids>, Quality Control of 112-63-0, the main research area is polyglycerol stabilized gold nanofluid stability catalytic activity.

A gold nanofluid with good suspension stability was prepared using hyperbranched polyglycerol (HPG) as a stabilizer because of the functional hydroxyl groups at the end of every branch in its structure. The effects of reaction-medium pH and temperature on the preparation of the HPG-gold nanofluids were discussed. The influences of pH on the stability of HPG-gold nanofluids after preparation were investigated. The HPG-gold nanofluid was employed as catalyst for the reduction of 4-nitrophenol. The results showed that HPG-Au nanofluid stabilized at high pH range (pH = 10). The nanofluid exhibited high activity in the catalytic hydrogenation of 4-nitrophenol. The HPG-gold nanofluid was promising for applications of quasi-homogeneous catalysis.

Journal of Molecular Liquids published new progress about Catalysis. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Quality Control of 112-63-0.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics