Gene Association: SRL

UniProt Search: SRL (PROTEIN_CODING)
Function Description: sarcalumenin

found 74 associated metabolites with current gene based on the text mining result from the pubmed database.

Epicatechin

(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

C15H14O6 (290.079)


Epicatechin is an antioxidant flavonoid, occurring especially in woody plants as both (+)-catechin and (-)-epicatechin (cis) forms. Catechin is a tannin peculiar to green and white tea because the black tea oxidation process reduces catechins in black tea. Catechin is a powerful, water soluble polyphenol and antioxidant that is easily oxidized. Several thousand types are available in the plant world. As many as two thousand are known to have a flavon structure and are called flavonoids. Catechin is one of them. Green tea is manufactured from fresh, unfermented tea leaves; the oxidation of catechins is minimal, and hence they are able to serve as antioxidants. Researchers believe that catechin is effective because it easily sticks to proteins, blocking bacteria from adhering to cell walls and disrupting their ability to destroy them. Viruses have hooks on their surfaces and can attach to cell walls. The catechin in green tea prevents viruses from adhering and causing harm. Catechin reacts with toxins created by harmful bacteria (many of which belong to the protein family) and harmful metals such as lead, mercury, chrome, and cadmium. From its NMR espectra, there is a doubt on 2 and 3 atoms configuration. It seems to be that they are in trans position. Epicatechin, also known as (+)-cyanidanol-3 or 2,3-cis-epicatechin, is a member of the class of compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Thus, epicatechin is considered to be a flavonoid lipid molecule. Epicatechin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Epicatechin can be found in cashew nut, which makes epicatechin a potential biomarker for the consumption of this food product. Epicatechin can be found primarily in blood, feces, and urine, as well as throughout most human tissues. Epicatechin is a flavan-3-ol, a type of natural phenol and antioxidant. It is a plant secondary metabolite. It belongs to the group of flavan-3-ols (or simply flavanols), part of the chemical family of flavonoids . (-)-epicatechin is a catechin with (2R,3R)-configuration. It has a role as an antioxidant. It is a polyphenol and a catechin. It is an enantiomer of a (+)-epicatechin. Epicatechin has been used in trials studying the treatment of Pre-diabetes. (-)-Epicatechin is a natural product found in Visnea mocanera, Litsea rotundifolia, and other organisms with data available. An antioxidant flavonoid, occurring especially in woody plants as both (+)-catechin and (-)-epicatechin (cis) forms. See also: Crofelemer (monomer of); Bilberry (part of); Cats Claw (part of) ... View More ... A catechin with (2R,3R)-configuration. [Raw Data] CB030_(-)-Epicatechin_pos_20eV_CB000016.txt [Raw Data] CB030_(-)-Epicatechin_pos_50eV_CB000016.txt [Raw Data] CB030_(-)-Epicatechin_pos_40eV_CB000016.txt [Raw Data] CB030_(-)-Epicatechin_pos_10eV_CB000016.txt [Raw Data] CB030_(-)-Epicatechin_pos_30eV_CB000016.txt [Raw Data] CB030_(-)-Epicatechin_neg_50eV_000009.txt [Raw Data] CB030_(-)-Epicatechin_neg_30eV_000009.txt [Raw Data] CB030_(-)-Epicatechin_neg_10eV_000009.txt [Raw Data] CB030_(-)-Epicatechin_neg_40eV_000009.txt [Raw Data] CB030_(-)-Epicatechin_neg_20eV_000009.txt Epicatechin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=490-46-0 (retrieved 2024-07-09) (CAS RN: 490-46-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). (-)-Epicatechin inhibits cyclooxygenase-1 (COX-1) with an IC50 of 3.2 μM. (-)-Epicatechin inhibits the IL-1β-induced expression of iNOS by blocking the nuclear localization of the p65 subunit of NF-κB. (-)-Epicatechin inhibits cyclooxygenase-1 (COX-1) with an IC50 of 3.2 μM. (-)-Epicatechin inhibits the IL-1β-induced expression of iNOS by blocking the nuclear localization of the p65 subunit of NF-κB. (-)-Epicatechin inhibits cyclooxygenase-1 (COX-1) with an IC50 of 3.2 μM. (-)-Epicatechin inhibits the IL-1β-induced expression of iNOS by blocking the nuclear localization of the p65 subunit of NF-κB. (-)-Epicatechin inhibits cyclooxygenase-1 (COX-1) with an IC50 of 3.2 μM. (-)-Epicatechin inhibits the IL-1β-induced expression of iNOS by blocking the nuclear localization of the p65 subunit of NF-κB.

   

Adenine

7H-purin-6-amine

C5H5N5 (135.0545)


Adenine is the parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6. It has a role as a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine nucleobase and a member of 6-aminopurines. It derives from a hydride of a 9H-purine. A purine base and a fundamental unit of adenine nucleotides. Adenine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Adenine is a natural product found in Fritillaria cirrhosa, Annona purpurea, and other organisms with data available. Adenine is a purine nucleobase with an amine group attached to the carbon at position 6. Adenine is the precursor for adenosine and deoxyadenosine nucleosides. Adenine is a purine base. Adenine is found in both DNA and RNA. Adenine is a fundamental component of adenine nucleotides. Adenine forms adenosine, a nucleoside, when attached to ribose, and deoxyadenosine when attached to deoxyribose; it forms adenosine triphosphate (ATP), a nucleotide, when three phosphate groups are added to adenosine. Adenosine triphosphate is used in cellular metabolism as one of the basic methods of transferring chemical energy between chemical reactions. Purine inborn errors of metabolism (IEM) are serious hereditary disorders, which should be suspected in any case of neonatal fitting, failure to thrive, recurrent infections, neurological deficit, renal disease, self-mutilation and other manifestations. Investigation usually starts with uric acid (UA) determination in urine and plasma. (OMIM 300322, 229600, 603027, 232400, 232600, 232800, 201450, 220150, 232200, 162000, 164050, 278300). (A3372, A3373). Adenine is a metabolite found in or produced by Saccharomyces cerevisiae. A purine base and a fundamental unit of ADENINE NUCLEOTIDES. See also: adenine; dextrose, unspecified form (component of) ... View More ... Adenine is a purine base. Adenine is found in both DNA and RNA. Adenine is a fundamental component of adenine nucleotides. Adenine forms adenosine, a nucleoside, when attached to ribose, and deoxyadenosine when attached to deoxyribose; it forms adenosine triphosphate (ATP), a nucleotide, when three phosphate groups are added to adenosine. Adenosine triphosphate is used in cellular metabolism as one of the basic methods of transferring chemical energy between chemical reactions. Purine inborn errors of metabolism (IEM) are serious hereditary disorders, which should be suspected in any case of neonatal fitting, failure to thrive, recurrent infections, neurological deficit, renal disease, self-mutilation and other manifestations. Investigation usually starts with uric acid (UA) determination in urine and plasma. (OMIM 300322, 229600, 603027, 232400, 232600, 232800, 201450, 220150, 232200, 162000, 164050, 278300). (PMID: 17052198, 17520339). Widespread throughout animal and plant tissue, purine components of DNA, RNA, and coenzymes. Vitamin The parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6. Adenine (/ˈædɪnɪn/) (symbol A or Ade) is a purine nucleobase. It is one of the four nucleobases in the nucleic acids of DNA, the other three being guanine (G), cytosine (C), and thymine (T). Adenine derivatives have various roles in biochemistry including cellular respiration, in the form of both the energy-rich adenosine triphosphate (ATP) and the cofactors nicotinamide adenine dinucleotide (NAD), flavin adenine dinucleotide (FAD) and Coenzyme A. It also has functions in protein synthesis and as a chemical component of DNA and RNA.[2] The shape of adenine is complementary to either thymine in DNA or uracil in RNA. The adjacent image shows pure adenine, as an independent molecule. When connected into DNA, a covalent bond is formed between deoxyribose sugar and the bottom left nitrogen (thereby removing the existing hydrogen atom). The remaining structure is called an adenine residue, as part of a larger molecule. Adenosine is adenine reacted with ribose, as used in RNA and ATP; Deoxyadenosine is adenine attached to deoxyribose, as used to form DNA. Adenine forms several tautomers, compounds that can be rapidly interconverted and are often considered equivalent. However, in isolated conditions, i.e. in an inert gas matrix and in the gas phase, mainly the 9H-adenine tautomer is found.[3][4] Purine metabolism involves the formation of adenine and guanine. Both adenine and guanine are derived from the nucleotide inosine monophosphate (IMP), which in turn is synthesized from a pre-existing ribose phosphate through a complex pathway using atoms from the amino acids glycine, glutamine, and aspartic acid, as well as the coenzyme tetrahydrofolate. Adenine (6-Aminopurine), a purine, is one of the four nucleobases in the nucleic acid of DNA. Adenine acts as a chemical component of DNA and RNA. Adenine also plays an important role in biochemistry involved in cellular respiration, the form of both ATP and the cofactors (NAD and FAD), and protein synthesis[1][2][3]. Adenine (6-Aminopurine), a purine, is one of the four nucleobases in the nucleic acid of DNA. Adenine acts as a chemical component of DNA and RNA. Adenine also plays an important role in biochemistry involved in cellular respiration, the form of both ATP and the cofactors (NAD and FAD), and protein synthesis[1][2][3]. Adenine (6-Aminopurine), a purine, is one of the four nucleobases in the nucleic acid of DNA. Adenine acts as a chemical component of DNA and RNA. Adenine also plays an important role in biochemistry involved in cellular respiration, the form of both ATP and the cofactors (NAD and FAD), and protein synthesis[1][2][3].

   

Tacrolimus

15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycycl ohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-

C44H69NO12 (803.482)


Tacrolimus (also FK-506 or Fujimycin) is an immunosuppressive drug whose main use is after organ transplant to reduce the activity of the patients immune system and so the risk of organ rejection. It is also used in a topical preparation in the treatment of severe atopic dermatitis, severe refractory uveitis after bone marrow transplants, and the skin condition vitiligo. It was discovered in 1984 from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. Tacrolimus is chemically known as a macrolide. It reduces peptidyl-prolyl isomerase activity by binding to the immunophilin FKBP-12 (FK506 binding protein) creating a new complex. This FKBP12-FK506 complex interacts with and inhibits calcineurin thus inhibiting both T-lymphocyte signal transduction and IL-2 transcription. It is used in foods as emulsifier, stabiliser, thickener, gelling agent, formulation aid and firming agent; ice-cream stabiliser, used to improve the yield of curds in soft cheese, to increase the yield of doughs and baked products, as a binder and lubricant in sausages, and as thickener or viscosity control agent in beverages, salad dressings and relishes D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents > D016559 - Tacrolimus D004791 - Enzyme Inhibitors > D065095 - Calcineurin Inhibitors Tacrolimus (anhydrous) is a macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. It has a role as an immunosuppressive agent and a bacterial metabolite. Tacrolimus (also FK-506 or Fujimycin) is an immunosuppressive drug whose main use is after organ transplant to reduce the activity of the patients immune system and so the risk of organ rejection. It is also used in a topical preparation in the treatment of severe atopic dermatitis, severe refractory uveitis after bone marrow transplants, and the skin condition vitiligo. It was discovered in 1984 from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. Tacrolimus is chemically known as a macrolide. It reduces peptidyl-prolyl isomerase activity by binding to the immunophilin FKBP-12 (FK506 binding protein) creating a new complex. This FKBP12-FK506 complex inhibits calcineurin which inhibits T-lymphocyte signal transduction and IL-2 transcription. Tacrolimus anhydrous is a Calcineurin Inhibitor Immunosuppressant. The mechanism of action of tacrolimus anhydrous is as a Calcineurin Inhibitor. Tacrolimus is a calcineurin inhibitor and potent immunosuppressive agent used largely as a means of prophylaxis against cellular rejection after transplantation. Tacrolimus therapy can be associated with mild serum enzyme elevations, and it has been linked to rare instances of clinically apparent cholestatic liver injury. Tacrolimus is a natural product found in Streptomyces clavuligerus, Streptomyces hygroscopicus, and other organisms with data available. Tacrolimus is a macrolide isolated from Streptomyces tsukubaensis. Tacrolimus binds to the FKBP-12 protein and forms a complex with calcium-dependent proteins, thereby inhibiting calcineurin phosphatase activity and resulting in decreased cytokine production. This agent exhibits potent immunosuppressive activity in vivo and prevents the activation of T-lymphocytes in response to antigenic or mitogenic stimulation. Tacrolimus possesses similar immunosuppressive properties to cyclosporine, but is more potent. Tacrolimus Anhydrous is anhydrous from of tacrolimus, a macrolide isolated from Streptomyces tsukubaensis. Tacrolimus binds to the FKBP-12 protein and forms a complex with calcium-dependent proteins, thereby inhibiting calcineurin phosphatase activity and resulting in decreased cytokine production. This agent exhibits potent immunosuppressive activity in vivo and prevents the activation of T-lymphocytes in response to antigenic or mitogenic stimulation. Tacrolimus possesses similar immunosuppressive properties to cyclosporine, but is more potent. A macrolide isolated from the culture broth of a strain of Streptomyces tsukubaensis that has strong immunosuppressive activity in vivo and prevents the activation of T-lymphocytes in response to antigenic or mitogenic stimulation in vitro. D - Dermatologicals > D11 - Other dermatological preparations > D11A - Other dermatological preparations > D11AH - Agents for dermatitis, excluding corticosteroids L - Antineoplastic and immunomodulating agents > L04 - Immunosuppressants > L04A - Immunosuppressants > L04AD - Calcineurin inhibitors C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C146638 - Calcineurin Inhibitor COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

Citicoline

2-(((((((2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)oxidophosphoryl)oxy)-N,N,N-trimethylethanaminium

C14H26N4O11P2 (488.1073)


CDP-choline is a member of the class of phosphocholines that is the chloine ester of CDP. It is an intermediate obtained in the biosynthetic pathway of structural phospholipids in cell membranes. It has a role as a human metabolite, a psychotropic drug, a neuroprotective agent, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a member of phosphocholines and a member of nucleotide-(amino alcohol)s. It is functionally related to a CDP. It is a conjugate base of a CDP-choline(1+). Citicoline is a donor of choline in biosynthesis of choline-containing phosphoglycerides. It has been investigated for the treatment, supportive care, and diagnosis of Mania, Stroke, Hypomania, Cocaine Abuse, and Bipolar Disorder, among others. Citicoline is a nutritional supplement and source of choline and cytidine with potential neuroprotective and nootropic activity. Citicoline, also known as cytidine-5-diphosphocholine or CDP-choline, is hydrolyzed into cytidine and choline in the intestine. Following absorption, both cytidine and choline are dispersed, utilized in various biosynthesis pathways, and cross the blood-brain barrier for resynthesis into citicoline in the brain, which is the rate-limiting product in the synthesis of phosphatidylcholine. This agent also increases acetylcholine (Ach), norepinephrine (NE) and dopamine levels in the central nervous system (CNS). In addition, citicoline is involved in the preservation of sphingomyelin and cardiolipin and the restoration of Na+/K+-ATPase activity. Citicoline also increases glutathione synthesis and glutathione reductase activity, and exerts antiapoptotic effects. Donor of choline in biosynthesis of choline-containing phosphoglycerides. N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics Acquisition and generation of the data is financially supported in part by CREST/JST. D002491 - Central Nervous System Agents > D018697 - Nootropic Agents Citicoline (Cytidine diphosphate-choline) is an intermediate in the synthesis of phosphatidylcholine, a component of cell membranes. Citicoline exerts neuroprotective effects. Citicoline (Cytidine diphosphate-choline) is an intermediate in the synthesis of phosphatidylcholine, a component of cell membranes. Citicoline exerts neuroprotective effects.

   

Chlorpheniramine

gamma-(4-Chlorophenyl)-gamma-(2-pyridyl)propyldimethylamine

C16H19ClN2 (274.1237)


Chlorpheniramine is a histamine H1 antagonist used in allergic reactions, hay fever, rhinitis, urticaria, and asthma. It has also been used in veterinary applications. One of the most widely used of the classical antihistaminics, it generally causes less drowsiness and sedation than Promethazine. -- Pubchem; Chlorphenamine or chlorpheniramine, commonly marketed as its salt chlorphenamine maleate (Chlor- Trimeton, Piriton, Chlor- Tripolon), is a first generation antihistamine used in the prevention of the symptoms of allergic conditions such as rhinitis and urticaria.- wikipedia. A histamine H1 antagonist used in allergic reactions, hay fever, rhinitis, urticaria, and asthma. It has also been used in veterinary applications. One of the most widely used of the classical antihistaminics, it generally causes less drowsiness and sedation than Promethazine. -- Pubchem; Chlorphenamine or chlorpheniramine, commonly marketed as its salt chlorphenamine maleate (Chlor- Trimeton, Piriton, Chlor- Tripolon), is a first generation antihistamine used in the prevention of the symptoms of allergic conditions such as rhinitis and urticaria.- wikipedia [HMDB] R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AB - Substituted alkylamines D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D003879 - Dermatologic Agents > D000982 - Antipruritics D018926 - Anti-Allergic Agents

   

Phenylglyoxylic acid

Phenylglyoxylic acid, potassium salt

C8H6O3 (150.0317)


Phenylglyoxylic acid is one of the major urinary metabolites of toluene, o-, m- and p-xylenes, styrene and ethylbenzene. (PMID 3782394). For the biological monitoring of workers exposure to solvent used in industry, its concentration is measured in human urine samples. (PMID 2739101). Phenylglyoxylic acid is one of the major urinary metabolites of toluene, o-, m- and p-xylenes, styrene and ethylbenzene. (PMID 3782394) D000890 - Anti-Infective Agents > D000892 - Anti-Infective Agents, Urinary > D008333 - Mandelic Acids KEIO_ID B041 Phenylglyoxylic acid (Benzoylformic acid) is a metabolite of ethylbenzene and styrene (EB/S) and can be used as a biomarker of exposure to EB/S in human[1]. Phenylglyoxylic acid (Benzoylformic acid) is a metabolite of ethylbenzene and styrene (EB/S) and can be used as a biomarker of exposure to EB/S in human[1].

   

Mannitol 1-phosphate

{[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]oxy}phosphonic acid

C6H15O9P (262.0454)


Mannitol-1-phosphate is a sugar alcohol. Mannitol-1-phosphate dehydrogenase, (EC 1.1.1.17) reduces fructose 6-phosphate into mannitol 1-phosphate, in the mannitol cycle of organisms such as Lactobacillus plantarum, a lactic acid bacterium found in many fermented food products and in the gastrointestinal tract of mammals. Mannitol-1-phosphate is also produced in many organisms that have a range of biological interactions with humans: parasitic, mutualism, or commensalism (Examples. A. niger; A. parasiticus; B. subtilis; C. difficile; E. faecalis; E. coli; K. pneumoniae; L. salivarius; M. hyopneumoniae; M. mycoides; M. pneumoniae; P. multocida; S. typhi; S. typhimurium; S. aureus; S. pneumoniae; V. cholerae; V. parahaemolyticus; Y. pestis). [HMDB] Mannitol 1-phosphate is a sugar alcohol. Mannitol 1-phosphate dehydrogenase (EC 1.1.1.17) reduces fructose 6-phosphate into mannitol 1-phosphate in the gastrointestinal tract of mammals and the mannitol cycle of organisms such as Lactobacillus plantarum, a lactic acid bacterium found in many fermented food products. Mannitol 1-phosphate is also produced in many organisms that have a range of biological interactions with humans (e.g. A. niger, A. parasiticus, B. subtilis, C. difficile, E. faecalis, E. coli, K. pneumoniae, L. salivarius, M. hyopneumoniae, M. mycoides, M. pneumoniae, P. multocida, S. typhi, S. typhimurium, S. aureus, S. pneumoniae, V. cholerae, V. parahaemolyticus, Y. pestis). KEIO_ID M011

   

Coumatetralyl

4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-chromen-2-one

C19H16O3 (292.1099)


CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9425; ORIGINAL_PRECURSOR_SCAN_NO 9423 CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4993; ORIGINAL_PRECURSOR_SCAN_NO 4992 CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9475; ORIGINAL_PRECURSOR_SCAN_NO 9473 CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9525; ORIGINAL_PRECURSOR_SCAN_NO 9523 CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4997; ORIGINAL_PRECURSOR_SCAN_NO 4994 CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9512; ORIGINAL_PRECURSOR_SCAN_NO 9510 CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9466; ORIGINAL_PRECURSOR_SCAN_NO 9465 CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4985; ORIGINAL_PRECURSOR_SCAN_NO 4984 CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9526; ORIGINAL_PRECURSOR_SCAN_NO 9525 CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4976; ORIGINAL_PRECURSOR_SCAN_NO 4974 CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4948; ORIGINAL_PRECURSOR_SCAN_NO 4946 CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4987; ORIGINAL_PRECURSOR_SCAN_NO 4984 D006401 - Hematologic Agents > D000925 - Anticoagulants > D015110 - 4-Hydroxycoumarins

   

Allidochlor

2-chloro-N,N-bis(prop-2-en-1-yl)acetamide

C8H12ClNO (173.0607)


   

Nornicotine

Nornicotine tartrate, (S)-(R-(r*,r*))-isomer

C9H12N2 (148.1)


Nornicotine is an alkaloid extracted from tobacco and related to nicotine but having a lower toxicity: used as an agricultural and horticultural insecticide. An alkaloid extracted from tobacco and related to nicotine but having a lower toxicity: used as an agricultural and horticultural insecticide. [HMDB] CONFIDENCE standard compound; EAWAG_UCHEM_ID 3280 CONFIDENCE standard compound; INTERNAL_ID 2228 D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

   

Ouabain

3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C29H44O12 (584.2833)


Ouabain is only found in individuals that have used or taken this drug. It is a cardioactive glycoside consisting of rhamnose and ouabagenin, obtained from the seeds of Strophanthus gratus and other plants of the Apocynaceae; used like digitalis. It is commonly used in cell biological studies as an inhibitor of the NA(+)-K(+)-exchanging ATPase. [PubChem]Ouabain inhibits the Na-K-ATPase membrane pump, resulting in an increase in intracellular sodium and calcium concentrations. Increased intracellular concentrations of calcium may promote activation of contractile proteins (e.g., actin, myosin). Ouabain also acts on the electrical activity of the heart, increasing the slope of phase 4 depolarization, shortening the action potential duration, and decreasing the maximal diastolic potential. CONFIDENCE standard compound; INTERNAL_ID 472; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6235; ORIGINAL_PRECURSOR_SCAN_NO 6233 CONFIDENCE standard compound; INTERNAL_ID 472; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6272; ORIGINAL_PRECURSOR_SCAN_NO 6270 CONFIDENCE standard compound; INTERNAL_ID 472; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6219; ORIGINAL_PRECURSOR_SCAN_NO 6216 CONFIDENCE standard compound; INTERNAL_ID 472; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6224; ORIGINAL_PRECURSOR_SCAN_NO 6220 CONFIDENCE standard compound; INTERNAL_ID 472; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6194; ORIGINAL_PRECURSOR_SCAN_NO 6191 C - Cardiovascular system > C01 - Cardiac therapy > C01A - Cardiac glycosides > C01AC - Strophanthus glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D013328 - Strophanthins [Raw Data] CB084_Ouabain_pos_50eV_CB000036.txt [Raw Data] CB084_Ouabain_pos_10eV_CB000036.txt [Raw Data] CB084_Ouabain_pos_30eV_CB000036.txt [Raw Data] CB084_Ouabain_pos_20eV_CB000036.txt [Raw Data] CB084_Ouabain_pos_40eV_CB000036.txt D002317 - Cardiovascular Agents D004791 - Enzyme Inhibitors

   

Dezocine

5,11-Methanobenzocyclodecen-3-ol, 13-amino-5,6,7,8,9,10,11,12-octahydro-5-methyl-, (5alpha,11alpha,13S*)

C16H23NO (245.178)


Dezocine is a partial opiate drug and is used for pain management. Dezocine is a very effective alternative to fentanyl when administered during outpatient laparoscopy, although is associated with an increased incidence of postoperative nausea. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics N - Nervous system > N02 - Analgesics > N02A - Opioids

   

Oxethazaine

2-[(2-hydroxyethyl)({[methyl(2-methyl-1-phenylpropan-2-yl)carbamoyl]methyl})amino]-N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide

C28H41N3O3 (467.3148)


C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AD - Local anesthetics D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent Same as: D01152

   

Ethylene thiourea

4,5-dihydro-1H-imidazole-2-thiol

C3H6N2S (102.0252)


CONFIDENCE standard compound; EAWAG_UCHEM_ID 271 CONFIDENCE standard compound; INTERNAL_ID 8704

   

4-Chloro-3-methylphenol

1-Chloro-2-methyl-4-hydroxybenzene

C7H7ClO (142.0185)


C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D016573 - Agrochemicals D010575 - Pesticides Same as: D03468

   

Leukotriene D4

(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C25H40N2O6S (496.2607)


Leukotriene D4 (LTD4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. LTD4 is a pro-inflammatory mediator known to mediate its effects through specific cell-surface receptors belonging to the G-protein-coupled receptor family, namely the high-affinity CysLT1 (cysteinyl leukotriene 1) receptor. LTD4 is present at high levels in many inflammatory conditions, and areas of chronic inflammation have an increased risk for subsequent cancer development. LTD4 is associated with the pathogenesis of several inflammatory disorders, such as asthma and inflammatory bowel disease. Exposure to LTD4 increases survival and proliferation in intestinal epithelial cells. CysLT1 regulator is up-regulated in colon cancer tissue and LTD4 signalling facilitates the survival of cancer cells. LTD4 could reduce apoptosis in non-transformed epithelial cells. LTD4 causes up-regulation of beta-catenin through the CysLT1 receptor, PI3K (phosphoinositide 3-kinase), and GSK-3β (glycogen synthase kinase 3β). LTD4 induces beta-catenin translocation to the nucleus and activation of TCF/LEF family of transcription factors. LTD4 causes accumulation of free beta-catenin in non-transformed intestinal epithelial cells through the CysLT1 receptor, and this accumulation is dependent upon the activation of PI3K as well as GSK-3β inactivation (PMID: 16042577, 12607939). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent and are able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis through receptor-mediated G-protein linked signaling pathways. Leukotriene D4 (LTD4) is a cysteinyl leukotriene a family of potent inflammatory mediators. LTD4 is a pro-inflammatory mediator known to mediate its effects through specific cell-surface receptors belonging to the G-protein-coupled receptor family, namely the high-affinity CysLT1 (cysteinyl leukotriene 1) receptor. LTD4 is present at high levels in many inflammatory conditions, and areas of chronic inflammation have an increased risk for subsequent cancer development; LTD4 is associated with the pathogenesis of several inflammatory disorders, such as asthma and inflammatory bowel disease. Exposure to LTD4 increases survival and proliferation in intestinal epithelial cells. CysLT1 regulator is up-regulated in colon cancer tissue and LTD4 signalling facilitates the survival of cancer cells. LTD4 could reduce apoptosis in non-transformed epithelial cells. LTD4 causes up-regulation of b-catenin through the CysLT1 receptor, PI3K (phosphoinositide 3-kinase) and GSK-3b (glycogen synthase kinase 3b). LTD4 induces b-catenin translocation to the nucleus and activation of TCF/LEF family of transcription factors. LTD4 causes accumulation of free b-catenin in non-transformed intestinal epithelial cells through the CysLT1 receptor, and this accumulation is dependent upon the activation of PI3K as well as GSK-3b inactivation. (PMID: 16042577, 12607939)

   

L-Phosphoarginine

2-amino-5-(1-phosphonocarbamimidamido)pentanoic acid

C6H15N4O5P (254.078)


L-Phosphoarginine is found in crustaceans. L-Phosphoarginine is a constituent of crayfish muscle KEIO_ID P105

   

Undecylenic acid

Zinc undecylenate (undecylenic acid)

C11H20O2 (184.1463)


Undecylenic acid, also known as 10-undecylenate or omega-undecenoic acid, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Undecylenic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Undecylenic acid is found in black elderberry. Undecylenic acid is a flavouring ingredient and is a sweet and woody-tasting compound. Undecylenic acid was identified as one of forty plasma metabolites that could be used to predict gut microbiome Shannon diversity (PMID:31477923). Shannon diversity is a metric that summarizes both species abundance and evenness, and it has been suggested as a marker for microbiome health. Undecylenic acid is used in the production of the bioplastic Nylon-11, in the treatment of fungal infections in the skin, and as a precursor in the manufacture of a wide assortment of pharmaceuticals, cosmetics, perfumes, and personal hygiene products. D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use Flavouring ingredient. Undecylenic acid is found in black elderberry. C254 - Anti-Infective Agent > C514 - Antifungal Agent Same as: D02159 10-Undecenoic acid is used as a starting agent in the synthesis of Pheromone (11Z)-hexadecenal. 10-Undecenoic acid is used as a starting agent in the synthesis of Pheromone (11Z)-hexadecenal.

   

Cromoglicic acid

5-{3-[(2-carboxy-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylic acid

C23H16O11 (468.0693)


Cromoglicic acid is only found in individuals that have used or taken this drug. It is a chromone complex that acts by inhibiting the release of chemical mediators from sensitized mast cells. It is used in the prophylactic treatment of both allergic and exercise-induced asthma, but does not affect an established asthmatic attack. [PubChem]Cromoglicate inhibits degranulation of mast cells, subsequently preventing the release of histamine and slow-reacting substance of anaphylaxis (SRS-A), mediators of type I allergic reactions. Cromoglicate also may reduce the release of inflammatory leukotrienes. Cromoglicate may act by inhibiting calcium influx. A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07E - Intestinal antiinflammatory agents > A07EB - Antiallergic agents, excl. corticosteroids R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03B - Other drugs for obstructive airway diseases, inhalants > R03BC - Antiallergic agents, excl. corticosteroids R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AC - Antiallergic agents, excl. corticosteroids D - Dermatologicals > D11 - Other dermatological preparations > D11A - Other dermatological preparations > D11AH - Agents for dermatitis, excluding corticosteroids C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C29714 - Mast Cell Stabilizer S - Sensory organs > S01 - Ophthalmologicals > S01G - Decongestants and antiallergics D000893 - Anti-Inflammatory Agents > D000082142 - Mast Cell Stabilizers D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents D018926 - Anti-Allergic Agents D007155 - Immunologic Factors

   

Hemipyocyanine

1-Hydroxyphenanzine

C12H8N2O (196.0637)


CONFIDENCE standard compound; INTERNAL_ID 186

   

HOMATROPINE

HOMATROPINE

C16H21NO3 (275.1521)


S - Sensory organs > S01 - Ophthalmologicals > S01F - Mydriatics and cycloplegics > S01FA - Anticholinergics C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics Annotation level-1

   

Allysine

alpha-Aminoadipic acid delta-semialdehyde

C6H11NO3 (145.0739)


Allysine (CAS: 1962-83-0), also known as 2-amino-6-oxohexanoic acid or 6-oxonorleucine, belongs to the class of organic compounds known as alpha-amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Outside of the human body, allysine has been detected, but not quantified in, several different foods, such as winged beans, wasabi, common verbena, arrowhead, and oats. This could make allysine a potential biomarker for the consumption of these foods. Allysine is a derivative of lysine used in the production of elastin and collagen. It is produced by the actions of the enzyme lysyl oxidase in the extracellular matrix and is essential in the crosslink formation that stabilizes collagen and elastin.

   

Benzyl Viologen

Benzyl Viologen

C24H22N2+2 (338.1783)


   

Dorzolamide

(4S,6S)-4-Ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno[2,3-b]thiopyran-2-sulphonic acid amide

C10H16N2O4S3 (324.0272)


Dorzolamide is only found in individuals that have used or taken this drug. It is a carbonic anhydrase (CA) inhibitor. It is used in ophthalmic solutions (Trusopt) to lower intraocular pressure (IOP) in open-angle glaucoma and ocular hypertension.Dorzolamide is a sulfonamide and a highly specific carbonic anhydrase II (CA-II) inhibitor, which is the main CA isoenzyme involved in aqueous humor secretion. Inhibition of CA-II in the ciliary processes of the eye decreases aqueous humor secretion, presumably by slowing the formation of bicarbonate ions with subsequent reduction in sodium and fluid transport. Dorzolamide also accumulates in red blood cells as a result of CA-II binding, as CA-II is found predominantly in erythrocytes. However, sufficient CA-II activity remains so that adverse effects due to systemic CA inhibition are not observed. S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01EC - Carbonic anhydrase inhibitors D004791 - Enzyme Inhibitors > D002257 - Carbonic Anhydrase Inhibitors D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents C471 - Enzyme Inhibitor > C29577 - Carbonic Anhydrase Inhibitor

   

Latamoxef

(6R,7R)-7-[2-carboxy-2-(4-hydroxyphenyl)acetamido]-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20N6O9S (520.1012)


Broad- spectrum beta-lactam antibiotic similar in structure to the cephalosporins except for the substitution of an oxaazabicyclo moiety for the thiaazabicyclo moiety of certain cephalosporins. It has been proposed especially for the meningitides because it passes the blood-brain barrier and for anaerobic infections. [PubChem] J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DD - Third-generation cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic

   

Nedocromil

9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)quinoline-2,8-dicarboxylic acid

C19H17NO7 (371.1005)


Nedocromil is only found in individuals that have used or taken this drug. It is a pyranoquinolone derivative that inhibits activation of inflammatory cells which are associated with asthma, including eosinophils, neutrophils, macrophages, mast cells, monocytes, and platelets. [PubChem]Nedocromil has been shown to inhibit the in vitro activation of, and mediator release from, a variety of inflammatory cell types associated with asthma, including eosinophils, neutrophils, macrophages, mast cells, monocytes, and platelets. Nedocromil inhibits activation and release of inflammatory mediators such as histamine, prostaglandin D2 and leukotrienes c4 from different types of cells in the lumen and mucosa of the bronchial tree. These mediators are derived from arachidonic acid metabolism through the lipoxygenase and cyclo-oxygenase pathways. The mechanism of action of nedocromil may be due partly to inhibition of axon reflexes and release of sensory neuropeptides, such as substance P, neurokinin A, and calcitonin-geneñrelated peptides. The result is inhibition of bradykinin-induced bronchoconstriction. Nedocromil does not posess any bronchodilator, antihistamine, or corticosteroid activity. R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03B - Other drugs for obstructive airway diseases, inhalants > R03BC - Antiallergic agents, excl. corticosteroids R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AC - Antiallergic agents, excl. corticosteroids S - Sensory organs > S01 - Ophthalmologicals > S01G - Decongestants and antiallergics C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D000893 - Anti-Inflammatory Agents > D000082142 - Mast Cell Stabilizers D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents D018926 - Anti-Allergic Agents D007155 - Immunologic Factors Nedocromil suppresses the action or formation of multiple mediators, including histamine, leukotriene C4 (LTC4), and prostaglandin D2 (PGD2).

   

Octreolin

19-[(2-Amino-1-hydroxy-3-phenylpropylidene)amino]-10-(4-aminobutyl)-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-6,9,12,15,18-pentahydroxy-7-(1-hydroxyethyl)-13-[(1H-indol-3-yl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carboximidate

C49H66N10O10S2 (1018.4405)


H - Systemic hormonal preparations, excl. sex hormones and insulins > H01 - Pituitary and hypothalamic hormones and analogues > H01C - Hypothalamic hormones > H01CB - Somatostatin and analogues D005765 - Gastrointestinal Agents D000970 - Antineoplastic Agents Octreotide (SMS 201-995) is a somatostatin receptor agonist and synthetic octapeptide endogenous somatostatin analogue. Octreotide (SMS 201-995) can bind to the somatostatin receptor and mainly subtypes 2, 3, and 5, increases Gi activity, and reduces intracellular cAMP production. Octreotide (SMS 201-995) has antitumor activity, mediates apoptosis and may also be used in disease studies in acromegaly[1][2].

   

Methoxyflurane

Ethane,2,2-dichloro-1,1-difluoro-1-methoxy-

C3H4Cl2F2O (163.9607)


An inhalation anesthetic. Currently, methoxyflurane is rarely used for surgical, obstetric, or dental anesthesia. If so employed, it should be administered with nitrous oxide to achieve a relatively light level of anesthesia, and a neuromuscular blocking agent given concurrently to obtain the desired degree of muscular relaxation. (From AMA Drug Evaluations Annual, 1994, p180) D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent N - Nervous system > N02 - Analgesics

   

aldrin

CID 10066

C12H8Cl6 (361.8757)


D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

   

Pteroic acid

4-(((2-Amino-4-oxo-3,4-dihydropteridin-6-yl)methyl)amino)benzoic acid

C14H12N6O3 (312.0971)


   

Mycophenolate mofetil

2-(morpholin-4-yl)ethyl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate

C23H31NO7 (433.21)


Mycophenolate mofetil is only found in individuals that have used or taken this drug. It is the 2-morpholinoethyl ester of mycophenolic acid (MPA), an immunosuppressive agent, inosine monophosphate dehydrogenase (IMPDH) inhibitor.Mycophenolate mofetil is hydrolyzed to form mycophenolic acid (MPA), which is the active metabolite. MPA is a potent, selective, uncompetitive, and reversible inhibitor of inosine monophosphate dehydrogenase (IMPDH), and therefore inhibits the de novo pathway of guanosine nucleotide synthesis without incorporation into DNA. Because T- and B-lymphocytes are critically dependent for their proliferation on de novo synthesis of purines, whereas other cell types can utilize salvage pathways, MPA has potent cytostatic effects on lymphocytes. MPA inhibits proliferative responses of T- and B-lymphocytes to both mitogenic and allospecific stimulation. Addition of guanosine or deoxyguanosine reverses the cytostatic effects of MPA on lymphocytes. MPA also suppresses antibody formation by B-lymphocytes. MPA prevents the glycosylation of lymphocyte and monocyte glycoproteins that are involved in intercellular adhesion to endothelial cells and may inhibit recruitment of leukocytes into sites of inflammation and graft rejection. Mycophenolate mofetil did not inhibit early events in the activation of human peripheral blood mononuclear cells, such as the production of interleukin-1 (IL-1) and interleukin-2 (IL-2), but did block the coupling of these events to DNA synthesis and proliferation. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents C471 - Enzyme Inhibitor > C2087 - Inosine Monophosphate Dehydrogenase Inhibitor C308 - Immunotherapeutic Agent > C574 - Immunosuppressant D000970 - Antineoplastic Agents D004791 - Enzyme Inhibitors

   

Cabergoline

1-[3-(dimethylamino)propyl]-3-ethyl-1-[(2R,4R,7R)-6-(prop-2-en-1-yl)-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraene-4-carbonyl]urea

C26H37N5O2 (451.2947)


Cabergoline is only found in individuals that have used or taken this drug. It is a long-acting dopamine agonist and prolactin inhibitor. It is used to treat hyperprolactinemic disorders and Parkinsonian Syndrome. Cabergoline possesses potent agonist activity on dopamine D2 receptors. The dopamine D2 receptor is a 7-transmembrane G-protein coupled receptor associated with Gi proteins. In lactotrophs, stimulation of dopamine D2 causes inhibition of adenylyl cyclase, which decreases intracellular cAMP concentrations and blocks IP3-dependent release of Ca2+ from intracellular stores. Decreases in intracellular calcium levels may also be brought about via inhibition of calcium influx through voltage-gated calcium channels, rather than via inhibition of adenylyl cyclase. Additionally, receptor activation blocks phosphorylation of p42/p44 MAPK and decreases MAPK/ERK kinase phosphorylation. Inhibition of MAPK appears to be mediated by c-Raf and B-Raf-dependent inhibition of MAPK/ERK kinase. Dopamine-stimulated growth hormone release from the pituitary gland is mediated by a decrease in intracellular calcium influx through voltage-gated calcium channels rather than via adenylyl cyclase inhibition. Stimulation of dopamine D2 receptors in the nigrostriatal pathway leads to improvements in coordinated muscle activity in those with movement disorders. Cabergoline is a long-acting dopamine receptor agonist with a high affinity for D2 receptors. Receptor-binding studies indicate that cabergoline has low affinity for dopamine D1, alpha1,- and alpha2- adrenergic, and 5-HT1- and 5-HT2-serotonin receptors. G - Genito urinary system and sex hormones > G02 - Other gynecologicals > G02C - Other gynecologicals > G02CB - Prolactine inhibitors D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents N - Nervous system > N04 - Anti-parkinson drugs > N04B - Dopaminergic agents > N04BC - Dopamine agonists D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018491 - Dopamine Agonists C78272 - Agent Affecting Nervous System > C38149 - Antiparkinsonian Agent C78272 - Agent Affecting Nervous System > C66884 - Dopamine Agonist Cabergoline is an ergot derived-dopamine D2-like receptor agonist that has high affinity for D2, D3, and 5-HT2B receptors (Ki=0.7, 1.5, and 1.2, respectively).

   

Amaranthin

(1E)-5-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

C30H34N2O19 (726.1756)


Pigment from Amaranthus caudatus (love-lies-bleeding) and Amaranthus tricolor (Chinese spinach). Amaranthin is found in cereals and cereal products, green vegetables, and spinach. Amaranthin is found in cereals and cereal products. Amaranthin is a pigment from Amaranthus caudatus (love-lies-bleeding) and Amaranthus tricolor (Chinese spinach D004396 - Coloring Agents > D050859 - Betacyanins D004396 - Coloring Agents > D050858 - Betalains

   

Isoeugenol

Isoeugenol, predominantly trans, analytical standard

C10H12O2 (164.0837)


Isoeugenol is a pale yellow oily liquid with a spice-clove odor. Freezes at 14 °F. Density 1.08 g / cm3. Occurs in ylang-ylang oil and other essential oils. Isoeugenol is a phenylpropanoid that is an isomer of eugenol in which the allyl substituent is replaced by a prop-1-enyl group. It has a role as an allergen and a sensitiser. It is a phenylpropanoid and an alkenylbenzene. It is functionally related to a guaiacol. Isoeugenol is a commonly used fragrance added to many commercially available products, and occurs naturally in the essential oils of plants such as ylang-ylang. It is also a significant dermatologic sensitizer and allergen, and as a result has been restricted to 200 p.p.m. since 1998 according to guidelines issued by the fragrance industry. Allergic reactivity to Isoeugenol may be identified with a patch test. Isoeugenol is a natural product found in Chaerophyllum macrospermum, Origanum sipyleum, and other organisms with data available. Isoeugenol is is a clear to pale yellow oily liquid extracted from certain essential oils especially from clove oil and cinnamon. It is very slightly soluble in water and soluble in organic solvents. It has a spicy odor and taste of clove. Isoeugenol is prepared from eugenol by heating. Eugenol is used in perfumeries, flavorings, essential oils and in medicine (local antiseptic and analgesic). It is used in the production of isoeugenol for the manufacture of vanillin. Eugenol derivatives or methoxyphenol derivatives in wider classification are used in perfumery and flavoring. They are used in formulating insect attractants and UV absorbers, analgesics, biocides and antiseptics. They are also used in manufacturing stabilizers and antioxidants for plastics and rubbers. Isoeugenol is used in manufacturing perfumeries, flavorings, essential oils (odor description: Clove, spicy, sweet, woody) and in medicine (local antiseptic and analgesic) as well as vanillin. (A7915). E-4-Propenyl-2-methoxyphenol is a metabolite found in or produced by Saccharomyces cerevisiae. Isoeugenol is an isomer of eugenol, wherein the double bond on the alkyl chain is shifted by one carbon. It also known as propenylgualacol, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Isoeugenol is also classified as a phenylpropene, a propenyl-substituted guaiacol. Isoeugenol may occur as either the cis (Z) or trans (E) isomer. Trans (E) isoeugenol is crystalline while cis (Z) isoeugenol is a pale, yellow liquid. Isoeugenol is very slightly soluble in water and soluble in organic solvents. It has a spicy, sweet, carnation-like odour and tastes of sweet spice and clove. Isoeugenol is a widely used food flavoring agent and a perfuming agent. As a food flavoring agent, it is responsible for the flavor of nutmeg (in pumpkin pies), As a fragrance, it is extensively used as a scent agent in consumer products such as soaps, shampoos, perfumes, detergents and bath tissues (often labeled as ‚ÄúFragrance‚Äù rather than isoeugenol). However, some individuals can develop allergies to isoeugenol as it appears to be a strong contact allergen (PMID:10554062 ). Isoeugenol can be prepared from eugenol by heating. In addition to its industrial production via eugenol, isoeugenol can also be extracted from certain essential oils especially from clove oil and cinnamon. It is found naturally in a wide number of foods, spices and plants including allspice, basil, blueberries, cinnamon, cloves, coffee, dill, ginber, nutmeg, thyme and turmeric. Isoeugenol is also a component of wood smoke and liquid smoke. It is one of several phenolic compounds responsible for the mold-inhibiting effect of smoke on meats and cheeses. Isoeugenol (specifically the acetate ester) has also been used in the production of vanillin. Isoeugenol is one of several non-cannabinoid phenols found in cannabis plants (PMID:6991645 ). (e)-isoeugenol, also known as 2-methoxy-4-propenylphenol or propenylgualacol, is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety (e)-isoeugenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). (e)-isoeugenol is a sweet, carnation, and clove tasting compound and can be found in a number of food items such as corn salad, coconut, flaxseed, and winter squash, which makes (e)-isoeugenol a potential biomarker for the consumption of these food products (e)-isoeugenol can be found primarily in saliva (e)-isoeugenol exists in all eukaryotes, ranging from yeast to humans (e)-isoeugenol is a non-carcinogenic (not listed by IARC) potentially toxic compound. Isoeugenol is an essential oil constituent of nutmeg, clove, and cinnamon. Isoeugenol inhibits growth of Escherichia coli and Listeria innocua with MICs of 0.6 mg/mL and 1 mg/mL, respectively[1]. Isoeugenol is an essential oil constituent of nutmeg, clove, and cinnamon. Isoeugenol inhibits growth of Escherichia coli and Listeria innocua with MICs of 0.6 mg/mL and 1 mg/mL, respectively[1].

   

Dimethyl sulphone

Methane, 1,1′-sulfonylbis-

C2H6O2S (94.0088)


Dimethyl sulfone, also known as sulfonylbismethane or lignisul MSM, belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group, which has the general structure RS(=O)2R (R,R =alkyl, aryl), attached to two carbon atoms. Dimethyl sulfone (DMSO2) is an organic sulfur compound belonging to a class of chemicals known as sulfones. It derives from dietary sources, from intestinal bacterial metabolism and from human endogenous methanethiol metabolism. DMSO2 reflects its close chemical relationship to dimethyl sulfoxide (DMSO), which differs only in the oxidation state of the sulfur atom. Dimethyl sulfone is possibly neutral. Dimethyl sulfone exists in all living organisms, ranging from bacteria to humans. DMSO2 is the primary metabolite of DMSO in humans, and it shares some of the properties of DMSO. Dimethyl sulfone is sulfurous tasting compound. dimethyl sulfone is found on average in the highest concentration in milk (cow). Dimethyl sulfone has also been detected, but not quantified in asparagus and guava. This could make dimethyl sulfone a potential biomarker for the consumption of these foods. Dimethyl sulfone can be found in Afipia. It occurs naturally in some primitive plants and is present in small amounts in many foods and beverages. Dimethyl sulfone can be found in plasma and CSF of normal humans. Methylsulfonylmethane (MSM) is an organosulfur compound with the formula (CH3)2SO2. It is also known by several other names including DMSO2, methyl sulfone, and dimethyl sulfone. This colorless solid features the sulfonyl functional group and is considered relatively inert chemically. It occurs naturally in some primitive plants and is present in small amounts in many foods and beverages and it is marketed as a dietary supplement. Dimethyl sulfone is found in guava. C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D000893 - Anti-Inflammatory Agents Dimethyl sulfone (Methyl Sulfonyl Methane) is a metabolic product of endogenous methanethiol metabolism and intestinal bacterial metabolism. Dimethyl sulfone inhibits choriocapillary endothelial (CCE) cell proliferation, also has many biological effects, including antiinflammatory, antioxidant, and local anesthetic effects that could be neuroprotective[1][2][3]. Dimethyl sulfone (Methyl Sulfonyl Methane) is a metabolic product of endogenous methanethiol metabolism and intestinal bacterial metabolism. Dimethyl sulfone inhibits choriocapillary endothelial (CCE) cell proliferation, also has many biological effects, including antiinflammatory, antioxidant, and local anesthetic effects that could be neuroprotective[1][2][3].

   

Gallopamil

5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)pentanenitrile

C28H40N2O5 (484.2937)


C - Cardiovascular system > C08 - Calcium channel blockers > C08D - Selective calcium channel blockers with direct cardiac effects > C08DA - Phenylalkylamine derivatives C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker Same as: D08009

   

FA 11:1

((1S,2R)-2-Hexylcycloprop-1-yl)acetic acid

C11H20O2 (184.1463)


An undecenoic acid having its double bond in the 10-position. It is derived from castor oil and is used for the treatment of skin problems. D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use C254 - Anti-Infective Agent > C514 - Antifungal Agent Same as: D02159 10-Undecenoic acid is used as a starting agent in the synthesis of Pheromone (11Z)-hexadecenal. 10-Undecenoic acid is used as a starting agent in the synthesis of Pheromone (11Z)-hexadecenal.

   

Octreotide

(4R,7S,10S,13R,16S,19R)-19-{[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-6,9,12,15,18-pentahydroxy-7-(1-hydroxyethyl)-13-[(1H-indol-3-yl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carboximidate

C49H66N10O10S2 (1018.4405)


Octreotide is only found in individuals that have used or taken this drug. It is the acetate salt of a cyclic octapeptide. It is a long-acting octapeptide with pharmacologic properties mimicking those of the natural hormone somatostatin.Octreotide binds to somatostatin receptors. These receptors are coupled via pertussis toxin sensitive G proteins which lead to inhibition of adenylyl cyclase. Octreotide binding to these receptors also stimulates phosphotyrosine phosphatase and activation of the Na(+)/H(+) exchanger via pertussis toxin insensitive G proteins. H - Systemic hormonal preparations, excl. sex hormones and insulins > H01 - Pituitary and hypothalamic hormones and analogues > H01C - Hypothalamic hormones > H01CB - Somatostatin and analogues D005765 - Gastrointestinal Agents D000970 - Antineoplastic Agents Octreotide (SMS 201-995) is a somatostatin receptor agonist and synthetic octapeptide endogenous somatostatin analogue. Octreotide (SMS 201-995) can bind to the somatostatin receptor and mainly subtypes 2, 3, and 5, increases Gi activity, and reduces intracellular cAMP production. Octreotide (SMS 201-995) has antitumor activity, mediates apoptosis and may also be used in disease studies in acromegaly[1][2].

   

(1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene

(1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene

C12H8Cl6 (361.8757)


D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

   

6-[2-Amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C25H40N2O6S (496.2607)


   

Isoeugenol

Phenol, 2-methoxy-4-(1-propenyl)-, (E)- (9CI)

C10H12O2 (164.0837)


A phenylpropanoid that is an isomer of eugenol in which the allyl substituent is replaced by a prop-1-enyl group. It is used in flavourings. Occurs in ylang-ylang and other essential oils. Isoeugenol is found in many foods, some of which are celeriac, spearmint, kale, and pepper (c. baccatum). Isoeugenol is an essential oil constituent of nutmeg, clove, and cinnamon. Isoeugenol inhibits growth of Escherichia coli and Listeria innocua with MICs of 0.6 mg/mL and 1 mg/mL, respectively[1]. Isoeugenol is an essential oil constituent of nutmeg, clove, and cinnamon. Isoeugenol inhibits growth of Escherichia coli and Listeria innocua with MICs of 0.6 mg/mL and 1 mg/mL, respectively[1].

   

undecenoic acid

10c-Undecenoic acid

C11H20O2 (184.1463)


D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use C254 - Anti-Infective Agent > C514 - Antifungal Agent 10-Undecenoic acid is used as a starting agent in the synthesis of Pheromone (11Z)-hexadecenal. 10-Undecenoic acid is used as a starting agent in the synthesis of Pheromone (11Z)-hexadecenal.

   

cromolyn

Cromoglicic acid

C23H16O11 (468.0693)


A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07E - Intestinal antiinflammatory agents > A07EB - Antiallergic agents, excl. corticosteroids R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03B - Other drugs for obstructive airway diseases, inhalants > R03BC - Antiallergic agents, excl. corticosteroids R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AC - Antiallergic agents, excl. corticosteroids D - Dermatologicals > D11 - Other dermatological preparations > D11A - Other dermatological preparations > D11AH - Agents for dermatitis, excluding corticosteroids C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C29714 - Mast Cell Stabilizer S - Sensory organs > S01 - Ophthalmologicals > S01G - Decongestants and antiallergics D000893 - Anti-Inflammatory Agents > D000082142 - Mast Cell Stabilizers D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents D018926 - Anti-Allergic Agents D007155 - Immunologic Factors

   

Tacrolimus

15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycycl ohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-

C44H69NO12 (803.482)


Tacrolimus (anhydrous) is a macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. It has a role as an immunosuppressive agent and a bacterial metabolite. Tacrolimus (also FK-506 or Fujimycin) is an immunosuppressive drug whose main use is after organ transplant to reduce the activity of the patients immune system and so the risk of organ rejection. It is also used in a topical preparation in the treatment of severe atopic dermatitis, severe refractory uveitis after bone marrow transplants, and the skin condition vitiligo. It was discovered in 1984 from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. Tacrolimus is chemically known as a macrolide. It reduces peptidyl-prolyl isomerase activity by binding to the immunophilin FKBP-12 (FK506 binding protein) creating a new complex. This FKBP12-FK506 complex inhibits calcineurin which inhibits T-lymphocyte signal transduction and IL-2 transcription. Tacrolimus anhydrous is a Calcineurin Inhibitor Immunosuppressant. The mechanism of action of tacrolimus anhydrous is as a Calcineurin Inhibitor. Tacrolimus is a calcineurin inhibitor and potent immunosuppressive agent used largely as a means of prophylaxis against cellular rejection after transplantation. Tacrolimus therapy can be associated with mild serum enzyme elevations, and it has been linked to rare instances of clinically apparent cholestatic liver injury. Tacrolimus is a natural product found in Streptomyces clavuligerus, Streptomyces hygroscopicus, and other organisms with data available. Tacrolimus is a macrolide isolated from Streptomyces tsukubaensis. Tacrolimus binds to the FKBP-12 protein and forms a complex with calcium-dependent proteins, thereby inhibiting calcineurin phosphatase activity and resulting in decreased cytokine production. This agent exhibits potent immunosuppressive activity in vivo and prevents the activation of T-lymphocytes in response to antigenic or mitogenic stimulation. Tacrolimus possesses similar immunosuppressive properties to cyclosporine, but is more potent. Tacrolimus Anhydrous is anhydrous from of tacrolimus, a macrolide isolated from Streptomyces tsukubaensis. Tacrolimus binds to the FKBP-12 protein and forms a complex with calcium-dependent proteins, thereby inhibiting calcineurin phosphatase activity and resulting in decreased cytokine production. This agent exhibits potent immunosuppressive activity in vivo and prevents the activation of T-lymphocytes in response to antigenic or mitogenic stimulation. Tacrolimus possesses similar immunosuppressive properties to cyclosporine, but is more potent. A macrolide isolated from the culture broth of a strain of Streptomyces tsukubaensis that has strong immunosuppressive activity in vivo and prevents the activation of T-lymphocytes in response to antigenic or mitogenic stimulation in vitro. A macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. D - Dermatologicals > D11 - Other dermatological preparations > D11A - Other dermatological preparations > D11AH - Agents for dermatitis, excluding corticosteroids L - Antineoplastic and immunomodulating agents > L04 - Immunosuppressants > L04A - Immunosuppressants > L04AD - Calcineurin inhibitors C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C146638 - Calcineurin Inhibitor D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents > D016559 - Tacrolimus COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D004791 - Enzyme Inhibitors > D065095 - Calcineurin Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

Adenine

Adenine

C5H5N5 (135.0545)


COVID info from PDB, Protein Data Bank, COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2357 INTERNAL_ID 2357; CONFIDENCE Reference Standard (Level 1) MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; GFFGJBXGBJISGV_STSL_0142_Adenine_0125fmol_180430_S2_LC02_MS02_16; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. Adenine (6-Aminopurine), a purine, is one of the four nucleobases in the nucleic acid of DNA. Adenine acts as a chemical component of DNA and RNA. Adenine also plays an important role in biochemistry involved in cellular respiration, the form of both ATP and the cofactors (NAD and FAD), and protein synthesis[1][2][3]. Adenine (6-Aminopurine), a purine, is one of the four nucleobases in the nucleic acid of DNA. Adenine acts as a chemical component of DNA and RNA. Adenine also plays an important role in biochemistry involved in cellular respiration, the form of both ATP and the cofactors (NAD and FAD), and protein synthesis[1][2][3]. Adenine (6-Aminopurine), a purine, is one of the four nucleobases in the nucleic acid of DNA. Adenine acts as a chemical component of DNA and RNA. Adenine also plays an important role in biochemistry involved in cellular respiration, the form of both ATP and the cofactors (NAD and FAD), and protein synthesis[1][2][3].

   

Citicoline

2-(((((((2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)oxidophosphoryl)oxy)-N,N,N-trimethylethanaminium

C14H26N4O11P2 (488.1073)


CDP-choline is a member of the class of phosphocholines that is the chloine ester of CDP. It is an intermediate obtained in the biosynthetic pathway of structural phospholipids in cell membranes. It has a role as a human metabolite, a psychotropic drug, a neuroprotective agent, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a member of phosphocholines and a member of nucleotide-(amino alcohol)s. It is functionally related to a CDP. It is a conjugate base of a CDP-choline(1+). Citicoline is a donor of choline in biosynthesis of choline-containing phosphoglycerides. It has been investigated for the treatment, supportive care, and diagnosis of Mania, Stroke, Hypomania, Cocaine Abuse, and Bipolar Disorder, among others. Citicoline is a nutritional supplement and source of choline and cytidine with potential neuroprotective and nootropic activity. Citicoline, also known as cytidine-5-diphosphocholine or CDP-choline, is hydrolyzed into cytidine and choline in the intestine. Following absorption, both cytidine and choline are dispersed, utilized in various biosynthesis pathways, and cross the blood-brain barrier for resynthesis into citicoline in the brain, which is the rate-limiting product in the synthesis of phosphatidylcholine. This agent also increases acetylcholine (Ach), norepinephrine (NE) and dopamine levels in the central nervous system (CNS). In addition, citicoline is involved in the preservation of sphingomyelin and cardiolipin and the restoration of Na+/K+-ATPase activity. Citicoline also increases glutathione synthesis and glutathione reductase activity, and exerts antiapoptotic effects. Donor of choline in biosynthesis of choline-containing phosphoglycerides. N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics D002491 - Central Nervous System Agents > D018697 - Nootropic Agents Citicoline (Cytidine diphosphate-choline) is an intermediate in the synthesis of phosphatidylcholine, a component of cell membranes. Citicoline exerts neuroprotective effects. Citicoline (Cytidine diphosphate-choline) is an intermediate in the synthesis of phosphatidylcholine, a component of cell membranes. Citicoline exerts neuroprotective effects.

   

chlorpheniramine

chlorpheniramine

C16H19ClN2 (274.1237)


R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AB - Substituted alkylamines D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D003879 - Dermatologic Agents > D000982 - Antipruritics D018926 - Anti-Allergic Agents

   

Dimethyl sulfone

Sulfonylbismethane

C2H6O2S (94.0088)


C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D000893 - Anti-Inflammatory Agents Dimethyl sulfone (Methyl Sulfonyl Methane) is a metabolic product of endogenous methanethiol metabolism and intestinal bacterial metabolism. Dimethyl sulfone inhibits choriocapillary endothelial (CCE) cell proliferation, also has many biological effects, including antiinflammatory, antioxidant, and local anesthetic effects that could be neuroprotective[1][2][3]. Dimethyl sulfone (Methyl Sulfonyl Methane) is a metabolic product of endogenous methanethiol metabolism and intestinal bacterial metabolism. Dimethyl sulfone inhibits choriocapillary endothelial (CCE) cell proliferation, also has many biological effects, including antiinflammatory, antioxidant, and local anesthetic effects that could be neuroprotective[1][2][3].

   

COUMATETRALYL

COUMATETRALYL

C19H16O3 (292.1099)


D006401 - Hematologic Agents > D000925 - Anticoagulants > D015110 - 4-Hydroxycoumarins

   

4-Chloro-3-methylphenol

4-Chloro-3-methylphenol

C7H7ClO (142.0185)


CONFIDENCE standard compound; INTERNAL_ID 986; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4527; ORIGINAL_PRECURSOR_SCAN_NO 4526 C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D016573 - Agrochemicals D010575 - Pesticides CONFIDENCE standard compound; INTERNAL_ID 986; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4489; ORIGINAL_PRECURSOR_SCAN_NO 4487 CONFIDENCE standard compound; INTERNAL_ID 986; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4509; ORIGINAL_PRECURSOR_SCAN_NO 4507 CONFIDENCE standard compound; INTERNAL_ID 986; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4544; ORIGINAL_PRECURSOR_SCAN_NO 4540 CONFIDENCE standard compound; INTERNAL_ID 986; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4535; ORIGINAL_PRECURSOR_SCAN_NO 4534

   

BENZOYLFORMIC ACID

Phenylglyoxylic acid

C8H6O3 (150.0317)


D000890 - Anti-Infective Agents > D000892 - Anti-Infective Agents, Urinary > D008333 - Mandelic Acids Phenylglyoxylic acid (Benzoylformic acid) is a metabolite of ethylbenzene and styrene (EB/S) and can be used as a biomarker of exposure to EB/S in human[1]. Phenylglyoxylic acid (Benzoylformic acid) is a metabolite of ethylbenzene and styrene (EB/S) and can be used as a biomarker of exposure to EB/S in human[1].

   

allysine

allysine

C6H11NO3 (145.0739)


An alpha-amino acid consisting of lysine having an oxo group in place of the side-chain amino group.

   

Leukotriene D4

5S-hydroxy-6R-(S-cysteinylglycinyl)-7E,9E,11E,14Z-eicosatetraenoic acid

C25H40N2O6S (496.2607)


A leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and a L-cysteinylglycinyl group at position 6 (6R).

   

2-amino-6-oxohexanoic acid

L-2-Amino-6-oxohexanoic acid

C6H11NO3 (145.0739)


Found in collagen, elastin and heart muscle

   

Oxethazaine

Oxethazaine

C28H41N3O3 (467.3148)


C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AD - Local anesthetics D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent

   

Gallopamil

Gallopamil

C28H40N2O5 (484.2937)


C - Cardiovascular system > C08 - Calcium channel blockers > C08D - Selective calcium channel blockers with direct cardiac effects > C08DA - Phenylalkylamine derivatives C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker Same as: D08009

   

Adenin

InChI=1\C5H5N5\c6-4-3-5(9-1-7-3)10-2-8-4\h1-2H,(H3,6,7,8,9,10

C5H5N5 (135.0545)


COVID info from PDB, Protein Data Bank, COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Adenine (6-Aminopurine), a purine, is one of the four nucleobases in the nucleic acid of DNA. Adenine acts as a chemical component of DNA and RNA. Adenine also plays an important role in biochemistry involved in cellular respiration, the form of both ATP and the cofactors (NAD and FAD), and protein synthesis[1][2][3]. Adenine (6-Aminopurine), a purine, is one of the four nucleobases in the nucleic acid of DNA. Adenine acts as a chemical component of DNA and RNA. Adenine also plays an important role in biochemistry involved in cellular respiration, the form of both ATP and the cofactors (NAD and FAD), and protein synthesis[1][2][3]. Adenine (6-Aminopurine), a purine, is one of the four nucleobases in the nucleic acid of DNA. Adenine acts as a chemical component of DNA and RNA. Adenine also plays an important role in biochemistry involved in cellular respiration, the form of both ATP and the cofactors (NAD and FAD), and protein synthesis[1][2][3].

   

Cruex

InChI=1\C11H20O2\c1-2-3-4-5-6-7-8-9-10-11(12)13\h2H,1,3-10H2,(H,12,13

C11H20O2 (184.1463)


D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use C254 - Anti-Infective Agent > C514 - Antifungal Agent 10-Undecenoic acid is used as a starting agent in the synthesis of Pheromone (11Z)-hexadecenal. 10-Undecenoic acid is used as a starting agent in the synthesis of Pheromone (11Z)-hexadecenal.

   

Dimethyl sulfone

methylsulfonylmethane

C2H6O2S (94.0088)


C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D000893 - Anti-Inflammatory Agents Dimethyl sulfone (Methyl Sulfonyl Methane) is a metabolic product of endogenous methanethiol metabolism and intestinal bacterial metabolism. Dimethyl sulfone inhibits choriocapillary endothelial (CCE) cell proliferation, also has many biological effects, including antiinflammatory, antioxidant, and local anesthetic effects that could be neuroprotective[1][2][3]. Dimethyl sulfone (Methyl Sulfonyl Methane) is a metabolic product of endogenous methanethiol metabolism and intestinal bacterial metabolism. Dimethyl sulfone inhibits choriocapillary endothelial (CCE) cell proliferation, also has many biological effects, including antiinflammatory, antioxidant, and local anesthetic effects that could be neuroprotective[1][2][3].

   

Mycophenolate Mofetil

Mycophenolate Mofetil

C23H31NO7 (433.21)


D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents C471 - Enzyme Inhibitor > C2087 - Inosine Monophosphate Dehydrogenase Inhibitor C308 - Immunotherapeutic Agent > C574 - Immunosuppressant D000970 - Antineoplastic Agents D004791 - Enzyme Inhibitors

   

methoxyflurane

Ethane,2,2-dichloro-1,1-difluoro-1-methoxy-

C3H4Cl2F2O (163.9607)


D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent N - Nervous system > N02 - Analgesics

   
   

Cabergoline

Cabergoline

C26H37N5O2 (451.2947)


G - Genito urinary system and sex hormones > G02 - Other gynecologicals > G02C - Other gynecologicals > G02CB - Prolactine inhibitors D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents N - Nervous system > N04 - Anti-parkinson drugs > N04B - Dopaminergic agents > N04BC - Dopamine agonists D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018491 - Dopamine Agonists C78272 - Agent Affecting Nervous System > C38149 - Antiparkinsonian Agent C78272 - Agent Affecting Nervous System > C66884 - Dopamine Agonist Cabergoline is an ergot derived-dopamine D2-like receptor agonist that has high affinity for D2, D3, and 5-HT2B receptors (Ki=0.7, 1.5, and 1.2, respectively).

   

NEDOCROMIL

NEDOCROMIL

C19H17NO7 (371.1005)


R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03B - Other drugs for obstructive airway diseases, inhalants > R03BC - Antiallergic agents, excl. corticosteroids R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AC - Antiallergic agents, excl. corticosteroids S - Sensory organs > S01 - Ophthalmologicals > S01G - Decongestants and antiallergics C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D000893 - Anti-Inflammatory Agents > D000082142 - Mast Cell Stabilizers D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents D018926 - Anti-Allergic Agents D007155 - Immunologic Factors Nedocromil suppresses the action or formation of multiple mediators, including histamine, leukotriene C4 (LTC4), and prostaglandin D2 (PGD2).

   

Latamoxef

Latamoxef

C20H20N6O9S (520.1012)


J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DD - Third-generation cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic

   

Dorzolamide

Dorzolamide

C10H16N2O4S3 (324.0272)


S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01EC - Carbonic anhydrase inhibitors D004791 - Enzyme Inhibitors > D002257 - Carbonic Anhydrase Inhibitors D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents C471 - Enzyme Inhibitor > C29577 - Carbonic Anhydrase Inhibitor

   

dezocine

dezocine

C16H23NO (245.178)


D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics N - Nervous system > N02 - Analgesics > N02A - Opioids

   

D-Mannitol 1-phosphate

D-Mannitol 1-phosphate

C6H15O9P (262.0454)


An alditol 1-phosphate that is the 1-O-phospho derivative of mannitol with D-configuration.

   

Pteroic acid

4-(((2-Amino-4-oxo-3,4-dihydropteridin-6-yl)methyl)amino)benzoic acid

C14H12N6O3 (312.0971)


   

Phospho-L-arginine

Nω-phospho-L-arginine

C6H15N4O5P (254.078)


   

Amaranthin

Amaranthin

C30H34N2O19 (726.1756)


A disaccharide derivative that is betanidin in which a beta-D-glucuronosyl-(1->2)-beta-D-glucosyl moiety is attached at position 5. D004396 - Coloring Agents > D050859 - Betacyanins D004396 - Coloring Agents > D050858 - Betalains

   

Oxetacaine

Oxethazaine

C28H41N3O3 (467.3148)


C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AD - Local anesthetics D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent Same as: D01152

   

Chlorocresol

4-Chloro-3-methylphenol

C7H7ClO (142.0185)


C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D016573 - Agrochemicals D010575 - Pesticides Same as: D03468

   

Ethlenethiourea

2-Mercaptoimidazoline

C3H6N2S (102.0252)