Gene Association: KIT

Ginsenoside A2

C42H72O14 (800.4922)

Ginsenoside Rg1 is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding beta-D-glucopyranosides, and in which a double bond has been introduced at the 24-25 position. It has a role as a neuroprotective agent and a pro-angiogenic agent. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a tetracyclic triterpenoid, a ginsenoside and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane. Ginsenosides are a class of steroid glycosides, and triterpene saponins, found exclusively in the plant genus Panax (ginseng). Ginsenosides have been the target of research, as they are viewed as the active compounds behind the claims of ginsengs efficacy. Because ginsenosides appear to affect multiple pathways, their effects are complex and difficult to isolate. Rg1 Appears to be most abundant in Panax ginseng (Chinese/Korean Ginseng). It improves spatial learning and increase hippocampal synaptophysin level in mice, plus demonstrates estrogen-like activity. Ginsenoside RG1 is a natural product found in Panax vietnamensis, Panax ginseng, and Panax notoginseng with data available. See also: Asian Ginseng (part of); American Ginseng (part of); Panax notoginseng root (part of). Ginsenoside A2 is found in tea. Ginsenoside A2 is a constituent of Panax ginseng (ginseng) Constituent of Panax ginseng (ginseng). Ginsenoside A2 is found in tea. D002491 - Central Nervous System Agents Ginsenoside Rg1 is one of the major active components of Panax ginseng. Ginsenoside Rg1 ameliorates the impaired cognitive function, displays promising effects by reducing cerebral Aβ levels. Ginsenoside Rg1 also reduces NF-κB nuclear translocation. Ginsenoside Rg1 is one of the major active components of Panax ginseng. Ginsenoside Rg1 ameliorates the impaired cognitive function, displays promising effects by reducing cerebral Aβ levels. Ginsenoside Rg1 also reduces NF-κB nuclear translocation.

Elliptisine

C17H14N2 (246.1157)

Ellipticine is a organic heterotetracyclic compound that is pyrido[4,3-b]carbazole carrying two methyl substituents at positions 5 and 11. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound, a polycyclic heteroarene and an indole alkaloid. Ellipticine (NSC 71795) is a potent antineoplastic agent; inhibits DNA topoisomerase II activities. Ellipticine (NSC 71795) is a potent antineoplastic agent; inhibits DNA topoisomerase II activities.

L-Valine

C5H11NO2 (117.079)

L-valine is the L-enantiomer of valine. It has a role as a nutraceutical, a micronutrient, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a valine and a L-alpha-amino acid. It is a conjugate base of a L-valinium. It is a conjugate acid of a L-valinate. It is an enantiomer of a D-valine. It is a tautomer of a L-valine zwitterion. Valine is a branched-chain essential amino acid that has stimulant activity. It promotes muscle growth and tissue repair. It is a precursor in the penicillin biosynthetic pathway. L-Valine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Valine is an aliphatic and extremely hydrophobic essential amino acid in humans related to leucine, Valine is found in many proteins, mostly in the interior of globular proteins helping to determine three-dimensional structure. A glycogenic amino acid, valine maintains mental vigor, muscle coordination, and emotional calm. Valine is obtained from soy, cheese, fish, meats and vegetables. Valine supplements are used for muscle growth, tissue repair, and energy. (NCI04) Valine (abbreviated as Val or V) is an -amino acid with the chemical formula HO2CCH(NH2)CH(CH3)2. It is named after the plant valerian. L-Valine is one of 20 proteinogenic amino acids. Its codons are GUU, GUC, GUA, and GUG. This essential amino acid is classified as nonpolar. Along with leucine and isoleucine, valine is a branched-chain amino acid. Branched chain amino acids (BCAA) are essential amino acids whose carbon structure is marked by a branch point. These three amino acids are critical to human life and are particularly involved in stress, energy and muscle metabolism. BCAA supplementation as therapy, both oral and intravenous, in human health and disease holds great promise. BCAA denotes valine, isoleucine and leucine which are branched chain essential amino acids. Despite their structural similarities, the branched amino acids have different metabolic routes, with valine going solely to carbohydrates, leucine solely to fats and isoleucine to both. The different metabolism accounts for different requirements for these essential amino acids in humans: 12 mg/kg, 14 mg/kg and 16 mg/kg of valine, leucine and isoleucine respectively. Furthermore, these amino acids have different deficiency symptoms. Valine deficiency is marked by neurological defects in the brain, while isoleucine deficiency is marked by muscle tremors. Many types of inborn errors of BCAA metabolism exist, and are marked by various abnormalities. The most common form is the maple syrup urine disease, marked by a characteristic urinary odor. Other abnormalities are associated with a wide range of symptoms, such as mental retardation, ataxia, hypoglycemia, spinal muscle atrophy, rash, vomiting and excessive muscle movement. Most forms of BCAA metabolism errors are corrected by dietary restriction of BCAA and at least one form is correctable by supplementation with 10 mg of biotin daily. BCAA are decreased in patients with liver disease, such as hepatitis, hepatic coma, cirrhosis, extrahepatic biliary atresia or portacaval shunt; aromatic amino acids (AAA) tyrosine, tryptophan and phenylalanine, as well as methionine are increased in these conditions. Valine in particular, has been established as a useful supplemental therapy to the ailing liver. All the BCAA probably compete with AAA for absorption into the brain. Supplemental BCAA with vitamin B6 and zinc help normalize the BCAA:AAA ratio. In sickle-cell disease, valine substitutes for the hydrophilic amino acid glutamic acid in hemoglobin. Because valine is hydrophobic, the hemoglobin does not fold correctly. Valine is an essential amino acid, hence it must be ingested, usually as a component of proteins. A branched-chain essential amino acid that has stimulant activity. It promotes muscle growth and ... Valine (Val) or L-valine is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (‚ÄìNH2) and carboxyl (‚ÄìCOOH) functional groups, along with a side chain (R group) specific to each amino acid. L-valine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Valine is found in all organisms ranging from bacteria to plants to animals. It is classified as a non-polar, uncharged (at physiological pH) aliphatic amino acid. Valine was first isolated from casein in 1901 by Hermann Emil Fischer. The name valine comes from valeric acid, which in turn is named after the plant valerian due to the presence of valine in the roots of the plant. Valine is essential in humans, meaning the body cannot synthesize it, and it must be obtained from the diet. Human dietary sources are foods that contain protein, such as meats, dairy products, soy products, beans and legumes. L-valine is a branched chain amino acid (BCAA). The BCAAs consist of leucine, valine and isoleucine (and occasionally threonine). BCAAs are essential amino acids whose carbon structure is marked by a branch point at the beta-carbon position. BCAAs are critical to human life and are particularly involved in stress, energy and muscle metabolism. BCAA supplementation as therapy, both oral and intravenous, in human health and disease holds great promise. BCAAs have different metabolic routes, with valine going solely to carbohydrates (glucogenic), leucine solely to fats (ketogenic) and isoleucine being both a glucogenic and a ketogenic amino acid. The different metabolism accounts for different requirements for these essential amino acids in humans: 12 mg/kg, 14 mg/kg and 16 mg/kg of valine, leucine and isoleucine respectively. Like other branched-chain amino acids, the catabolism of valine starts with the removal of the amino group by transamination, giving alpha-ketoisovalerate, an alpha-keto acid, which is converted to isobutyryl-CoA through oxidative decarboxylation by the branched-chain Œ±-ketoacid dehydrogenase complex. This is further oxidised and rearranged to succinyl-CoA, which can enter the citric acid cycle. Furthermore, these amino acids have different deficiency symptoms. Valine deficiency is marked by neurological defects in the brain, while isoleucine deficiency is marked by muscle tremors. Many types of inborn errors of BCAA metabolism exist, and are marked by various abnormalities. The most common form is the maple syrup urine disease, marked by a characteristic urinary odor. Other abnormalities are associated with a wide range of symptoms, such as mental retardation, ataxia, hypoglycemia, spinal muscle atrophy, rash, vomiting and excessive muscle movement. Most forms of BCAA metabolism errors are corrected by dietary restriction of BCAA and at least one form is correctable by supplementation with 10 mg of biotin daily. BCAA are decreased in patients with liver disease, such as hepatitis, hepatic coma, cirrhosis, extrahepatic biliary atresia or portacaval shunt. Valine in particular, has been established as a useful supplemental therapy to the ailing liver. Valine, like other branched-chain amino acids, is associated with insulin resistance: higher levels of valine are observed in the blood of diabetic mice, rats, and humans (PMID: 25287287). Mice fed a valine deprivation diet for one day have improved insulin sensitivity and feeding of a valine deprivation diet for one week significantly decreases blood glucose levels (PMID: 24684822). In diet-induced obese and insulin resistant mice, a diet with decreased levels of valine and the other branched-chain amino acids results in reduced adiposity and improved insulin sensitivity (PMID: 29266268). In sickle-cell disease, valine substitutes for the hydrophilic amino acid glutamic acid in hemoglobin. Because valine ... L-valine, also known as (2s)-2-amino-3-methylbutanoic acid or L-(+)-alpha-aminoisovaleric acid, belongs to valine and derivatives class of compounds. Those are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. L-valine is soluble (in water) and a moderately acidic compound (based on its pKa). L-valine can be found in watermelon, which makes L-valine a potential biomarker for the consumption of this food product. L-valine can be found primarily in most biofluids, including cerebrospinal fluid (CSF), breast milk, urine, and blood, as well as in human epidermis and fibroblasts tissues. L-valine exists in all living species, ranging from bacteria to humans. In humans, L-valine is involved in several metabolic pathways, some of which include streptomycin action pathway, tetracycline action pathway, methacycline action pathway, and kanamycin action pathway. L-valine is also involved in several metabolic disorders, some of which include methylmalonic aciduria due to cobalamin-related disorders, 3-methylglutaconic aciduria type III, isovaleric aciduria, and methylmalonic aciduria. Moreover, L-valine is found to be associated with schizophrenia, alzheimers disease, paraquat poisoning, and hypervalinemia. L-valine is a non-carcinogenic (not listed by IARC) potentially toxic compound. Valine (abbreviated as Val or V) is an α-amino acid that is used in the biosynthesis of proteins. It contains an α-amino group (which is in the protonated −NH3+ form under biological conditions), an α-carboxylic acid group (which is in the deprotonated −COO− form under biological conditions), and a side chain isopropyl group, making it a non-polar aliphatic amino acid. It is essential in humans, meaning the body cannot synthesize it: it must be obtained from the diet. Human dietary sources are foods that contain protein, such as meats, dairy products, soy products, beans and legumes. In the genetic code it is encoded by all codons starting with GU, namely GUU, GUC, GUA, and GUG (Applies to Valine, Leucine and Isoleucine)
This group of essential amino acids are identified as the branched-chain amino acids, BCAAs. Because this arrangement of carbon atoms cannot be made by humans, these amino acids are an essential element in the diet. The catabolism of all three compounds initiates in muscle and yields NADH and FADH2 which can be utilized for ATP generation. The catabolism of all three of these amino acids uses the same enzymes in the first two steps. The first step in each case is a transamination using a single BCAA aminotransferase, with a-ketoglutarate as amine acceptor. As a result, three different a-keto acids are produced and are oxidized using a common branched-chain a-keto acid dehydrogenase, yielding the three different CoA derivatives. Subsequently the metabolic pathways diverge, producing many intermediates.
The principal product from valine is propionylCoA, the glucogenic precursor of succinyl-CoA. Isoleucine catabolism terminates with production of acetylCoA and propionylCoA; thus isoleucine is both glucogenic and ketogenic. Leucine gives rise to acetylCoA and acetoacetylCoA, and is thus classified as strictly ketogenic.
There are a number of genetic diseases associated with faulty catabolism of the BCAAs. The most common defect is in the branched-chain a-keto acid dehydrogenase. Since there is only one dehydrogenase enzyme for all three amino acids, all three a-keto acids accumulate and are excreted in the urine. The disease is known as Maple syrup urine disease because of the characteristic odor of the urine in afflicted individuals. Mental retardation in these cases is extensive. Unfortunately, since these are essential amino acids, they cannot be heavily restricted in the diet; ultimately, the life of afflicted individuals is short and development is abnormal The main neurological pr... L-Valine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=7004-03-7 (retrieved 2024-06-29) (CAS RN: 72-18-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). L-Valine (Valine) is a new nonlinear semiorganic material[1]. L-Valine (Valine) is a new nonlinear semiorganic material[1].

Naringenin

C15H12O5 (272.0685)

Naringenin is a flavorless, colorless flavanone, a type of flavonoid. It is the predominant flavanone in grapefruit, and is found in a variety of fruits and herbs. Naringenin has the skeleton structure of a flavanone with three hydroxy groups at the 4, 5, and 7 carbons. It may be found both in the aglycol form, naringenin, or in its glycosidic form, naringin, which has the addition of the disaccharide neohesperidose attached via a glycosidic linkage at carbon 7. Naringenin (not to be confused with naringin) is a flavanone that is considered to have a bioactive effect on human health as antioxidant, free radical scavenger, antiinflammatory, carbohydrate metabolism promoter, immunity system modulater. This substance has also been shown to repair DNA. Scientists exposed cells to 80 micomoles of naringenin per liter, for 24 hours, and found that the amount of hydroxyl damage to the DNA was reduced by 24 percent in that very short period of time. Unfortunately, this bioflavonoid is difficult to absorb on oral ingestion. Only 15\\\\\\\% of ingested naringenin will get absorbed, in the human gastrointestinal tract, in the best case scenario. A full glass of orange juice will supply about enough naringenin to achieve a concentration of about 0.5 micromoles per liter. Naringenin is a biomarker for the consumption of citrus fruits. (S)-naringenin is the (S)-enantiomer of naringenin. It has a role as an expectorant and a plant metabolite. It is a naringenin and a (2S)-flavan-4-one. It is a conjugate acid of a (S)-naringenin(1-). It is an enantiomer of a (R)-naringenin. Naringenin is a natural product found in Elaeodendron croceum, Garcinia multiflora, and other organisms with data available. See also: Naringin (related). Most widely distributed flavanone. Citrus fruits (grapefruit, oranges and pummelos) are especially good sources. Glycosides also widely distributed The (S)-enantiomer of naringenin. [Raw Data] CB070_Naringenin_pos_20eV_CB000030.txt [Raw Data] CB070_Naringenin_pos_10eV_CB000030.txt [Raw Data] CB070_Naringenin_pos_40eV_CB000030.txt [Raw Data] CB070_Naringenin_pos_30eV_CB000030.txt [Raw Data] CB070_Naringenin_pos_50eV_CB000030.txt [Raw Data] CB070_Naringenin_neg_10eV_000021.txt [Raw Data] CB070_Naringenin_neg_30eV_000021.txt [Raw Data] CB070_Naringenin_neg_50eV_000021.txt [Raw Data] CB070_Naringenin_neg_20eV_000021.txt [Raw Data] CB070_Naringenin_neg_40eV_000021.txt (±)-Naringenin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=67604-48-2 (retrieved 2024-07-09) (CAS RN: 67604-48-2). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). (±)-Naringenin is a naturally-occurring flavonoid. (±)-Naringenin displays vasorelaxant effect on endothelium-denuded vessels via the activation of BKCa channels in myocytes[1]. (±)-Naringenin is a naturally-occurring flavonoid. (±)-Naringenin displays vasorelaxant effect on endothelium-denuded vessels via the activation of BKCa channels in myocytes[1]. Naringenin is the predominant flavanone in Citrus reticulata Blanco; displays strong anti-inflammatory and antioxidant activities. Naringenin has anti-dengue virus (DENV) activity. Naringenin is the predominant flavanone in Citrus reticulata Blanco; displays strong anti-inflammatory and antioxidant activities. Naringenin has anti-dengue virus (DENV) activity.

Ginsenoside

C42H72O14 (800.4922)

Ginsenoside Rf is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 6 has been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid, a 20-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane. Ginsenoside Rf is a natural product found in Gynostemma pentaphyllum, Panax ginseng, and other organisms with data available. See also: Asian Ginseng (part of). A ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 6 has been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. Ginsenoside Rg1 is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding beta-D-glucopyranosides, and in which a double bond has been introduced at the 24-25 position. It has a role as a neuroprotective agent and a pro-angiogenic agent. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a tetracyclic triterpenoid, a ginsenoside and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane. Ginsenosides are a class of steroid glycosides, and triterpene saponins, found exclusively in the plant genus Panax (ginseng). Ginsenosides have been the target of research, as they are viewed as the active compounds behind the claims of ginsengs efficacy. Because ginsenosides appear to affect multiple pathways, their effects are complex and difficult to isolate. Rg1 Appears to be most abundant in Panax ginseng (Chinese/Korean Ginseng). It improves spatial learning and increase hippocampal synaptophysin level in mice, plus demonstrates estrogen-like activity. Ginsenoside RG1 is a natural product found in Panax vietnamensis, Panax ginseng, and Panax notoginseng with data available. See also: Asian Ginseng (part of); American Ginseng (part of); Panax notoginseng root (part of). A ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding beta-D-glucopyranosides, and in which a double bond has been introduced at the 24-25 position. D002491 - Central Nervous System Agents Ginsenoside Rf is a trace component of ginseng root. Ginsenoside Rf inhibits N-type Ca2+ channel. Ginsenoside Rf is a trace component of ginseng root. Ginsenoside Rf inhibits N-type Ca2+ channel. Ginsenoside Rg1 is one of the major active components of Panax ginseng. Ginsenoside Rg1 ameliorates the impaired cognitive function, displays promising effects by reducing cerebral Aβ levels. Ginsenoside Rg1 also reduces NF-κB nuclear translocation. Ginsenoside Rg1 is one of the major active components of Panax ginseng. Ginsenoside Rg1 ameliorates the impaired cognitive function, displays promising effects by reducing cerebral Aβ levels. Ginsenoside Rg1 also reduces NF-κB nuclear translocation.

L-Tyrosine

C9H11NO3 (181.0739)

Tyrosine (Tyr) or L-tyrosine is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (–NH2) and carboxyl (–COOH) functional groups, along with a side chain (R group) specific to each amino acid. L-tyrosine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Tyrosine is found in all organisms ranging from bacteria to plants to animals. It is classified as a non-polar, uncharged (at physiological pH) aromatic amino acid. Tyrosine is a non-essential amino acid, meaning the body can synthesize it – usually from phenylalanine. The conversion of phenylalanine to tyrosine is catalyzed by the enzyme phenylalanine hydroxylase, a monooxygenase. This enzyme catalyzes the reaction causing the addition of a hydroxyl group to the end of the 6-carbon aromatic ring of phenylalanine, such that it becomes tyrosine. Tyrosine is found in many high-protein food products such as chicken, turkey, fish, milk, yogurt, cottage cheese, cheese, peanuts, almonds, pumpkin seeds, sesame seeds, soy products, lima beans, avocados and bananas. Tyrosine is one of the few amino acids that readily passes the blood-brain barrier. Once in the brain, it is a precursor for the neurotransmitters dopamine, norepinephrine and epinephrine, better known as adrenalin. These neurotransmitters are an important part of the bodys sympathetic nervous system, and their concentrations in the body and brain are directly dependent upon dietary tyrosine. Tyrosine is not found in large concentrations throughout the body, probably because it is rapidly metabolized. Folic acid, copper and vitamin C are cofactor nutrients of these reactions. Tyrosine is also the precursor for hormones, including thyroid hormones (diiodotyrosine), catecholestrogens and the major human pigment, melanin. Tyrosine is an important amino acid in many proteins, peptides and even enkephalins, the bodys natural pain reliever. Valine and other branched amino acids, and possibly tryptophan and phenylalanine may reduce tyrosine absorption. A number of genetic errors of tyrosine metabolism have been identified, such as hawkinsinuria and tyrosinemia I. The most common feature of these diseases is the increased amount of tyrosine in the blood, which is marked by decreased motor activity, lethargy and poor feeding. Infection and intellectual deficits may occur. Vitamin C supplements can help reverse these disease symptoms. Some adults also develop elevated tyrosine in their blood. This typically indicates a need for more vitamin C. More tyrosine is needed under stress, and tyrosine supplements prevent the stress-induced depletion of norepinephrine and can help aleviate biochemical depression. However, tyrosine may not be good for treating psychosis. Many antipsychotic medications apparently function by inhibiting tyrosine metabolism. L-Dopa, which is directly used in Parkinsons, is made from tyrosine. Tyrosine, the nutrient, can be used as an adjunct in the treatment of Parkinsons. Peripheral metabolism of tyrosine necessitates large doses of tyrosine, however, compared to L-Dopa (http://www.dcnutrition.com). In addition to its role as a precursor for neurotransmitters, tyrosine plays an important role for the function of many proteins. Within many proteins or enzymes, certain tyrosine residues can be tagged (at the hydroxyl group) with a phosphate group (phosphorylated) by specialized protein kinases. In its phosphorylated form, tyrosine is called phosphotyrosine. Tyrosine phosphorylation is considered to be one of the key steps in signal transduction and regulation of enzymatic activity. Tyrosine (or its precursor phenylalanine) is also needed to synthesize the benzoquinone structure which forms part of coenzyme Q10. L-tyrosine is an optically active form of tyrosine having L-configuration. It has a role as an EC 1.3.1.43 (arogenate dehydrogenase) inhibitor, a nutraceutical, a micronutrient and a fundamental metabolite. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a tyrosine and a L-alpha-amino acid. It is functionally related to a L-tyrosinal. It is a conjugate base of a L-tyrosinium. It is a conjugate acid of a L-tyrosinate(1-). It is an enantiomer of a D-tyrosine. It is a tautomer of a L-tyrosine zwitterion. Tyrosine is a non-essential amino acid. In animals it is synthesized from [phenylalanine]. It is also the precursor of [epinephrine], thyroid hormones, and melanin. L-Tyrosine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). L-Tyrosine is the levorotatory isomer of the aromatic amino acid tyrosine. L-tyrosine is a naturally occurring tyrosine and is synthesized in vivo from L-phenylalanine. It is considered a non-essential amino acid; however, in patients with phenylketonuria who lack phenylalanine hydroxylase and cannot convert phenylalanine into tyrosine, it is considered an essential nutrient. In vivo, tyrosine plays a role in protein synthesis and serves as a precursor for the synthesis of catecholamines, thyroxine, and melanin. Tyrosine is an essential amino acid that readily passes the blood-brain barrier. Once in the brain, it is a precursor for the neurotransmitters dopamine, norepinephrine and epinephrine, better known as adrenalin. These neurotransmitters are an important part of the bodys sympathetic nervous system, and their concentrations in the body and brain are directly dependent upon dietary tyrosine. Tyrosine is not found in large concentrations throughout the body, probably because it is rapidly metabolized. Folic acid, copper and vitamin C are cofactor nutrients of these reactions. Tyrosine is also the precursor for hormones, thyroid, catecholestrogens and the major human pigment, melanin. Tyrosine is an important amino acid in many proteins, peptides and even enkephalins, the bodys natural pain reliever. Valine and other branched amino acids, and possibly tryptophan and phenylalanine may reduce tyrosine absorption. A number of genetic errors of tyrosine metabolism occur. Most common is the increased amount of tyrosine in the blood of premature infants, which is marked by decreased motor activity, lethargy and poor feeding. Infection and intellectual deficits may occur. Vitamin C supplements reverse the disease. Some adults also develop elevated tyrosine in their blood. This indicates a need for more vitamin C. More tyrosine is needed under stress, and tyrosine supplements prevent the stress-induced depletion of norepinephrine and can cure biochemical depression. However, tyrosine may not be good for psychosis. Many antipsychotic medications apparently function by inhibiting tyrosine metabolism. L-dopa, which is directly used in Parkinsons, is made from tyrosine. Tyrosine, the nutrient, can be used as an adjunct in the treatment of Parkinsons. Peripheral metabolism of tyrosine necessitates large doses of tyrosine, however, compared to L-dopa. A non-essential amino acid. In animals it is synthesized from PHENYLALANINE. It is also the precursor of EPINEPHRINE; THYROID HORMONES; and melanin. Dietary supplement, nutrient. Flavouring ingredient. L-Tyrosine is found in many foods, some of which are blue crab, sweet rowanberry, lemon sole, and alpine sweetvetch. An optically active form of tyrosine having L-configuration. L-Tyrosine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=60-18-4 (retrieved 2024-07-01) (CAS RN: 60-18-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). L-Tyrosine is a non-essential amino acid which can inhibit citrate synthase activity in the posterior cortex. L-Tyrosine is a non-essential amino acid which can inhibit citrate synthase activity in the posterior cortex.

Sudan_IV

C24H20N4O (380.1637)

Sudan IV is a bis(azo) compound that is 2-naphthol substituted at position 1 by a {2-methyl-4-[(2-methylphenyl)diazenyl]phenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections, but which may also stain some protein bound lipids in paraffin sections. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is a bis(azo) compound, a member of naphthols and a member of azobenzenes. It is functionally related to a 2-naphthol. D004396 - Coloring Agents

Hirsutine

C22H28N2O3 (368.21)

Annotation level-1 Hirsutine is a natural product found in Uncaria tomentosa, Mitragyna hirsuta, and other organisms with data available. See also: Cats Claw (part of).

Haematoxylin

C16H14O6 (302.079)

An organic heterotetracyclic compound 7,11b-dihydroindeno[2,1-c]chromene carrying five hydroxy substituents at positions 3, 4, 6a, 9 and 10. The most important and most used dye in histology, histochemistry, histopathology and in cytology. Hematoxylin appears as white to yellowish crystals that redden on exposure to light. (NTP, 1992) (+)-haematoxylin is a haematoxylin. It is an enantiomer of a (-)-haematoxylin. Hematoxylin is a natural product found in Haematoxylum brasiletto and Haematoxylum campechianum with data available. A dye obtained from the heartwood of logwood (Haematoxylon campechianum Linn., Leguminosae) used as a stain in microscopy and in the manufacture of ink. D004396 - Coloring Agents

10-HCPT

C20H16N2O5 (364.1059)

10-Hydroxycamptothecin is a pyranoindolizinoquinoline. 10-hydroxycamptothecin is under investigation in clinical trial NCT00956787 (Study of AR-67 (DB-67) in Myelodysplastic Syndrome (MDS)). 10-Hydroxycamptothecin is a natural product found in Nothapodytes nimmoniana, Camptotheca acuminata, and Fusarium solani with data available. D000970 - Antineoplastic Agents (S)-10-Hydroxycamptothecin (10-HCPT;10-Hydroxycamptothecin) is a DNA topoisomerase I inhibitor of isolated from the Chinese plant Camptotheca accuminata. (S)-10-Hydroxycamptothecin exhibits a remarkable apoptosis-inducing effect. (S)-10-Hydroxycamptothecin has the potential for hepatoma, gastric carcinoma, colon cancer and leukaemia treatment[1][2][3][4]. (S)-10-Hydroxycamptothecin (10-HCPT;10-Hydroxycamptothecin) is a DNA topoisomerase I inhibitor of isolated from the Chinese plant Camptotheca accuminata. (S)-10-Hydroxycamptothecin exhibits a remarkable apoptosis-inducing effect. (S)-10-Hydroxycamptothecin has the potential for hepatoma, gastric carcinoma, colon cancer and leukaemia treatment[1][2][3][4].

Artemisinic

C15H22O2 (234.162)

(+)-artemisinic acid is a monocarboxylic acid that is prop-2-enoic acid which is substituted at position 2 by a 4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group (the 1S,4R,4aS,8aR diastereoisomer). It is a sesquiterpenoid precursor of artemisinin, obtained from sweet wormwood, Artemisia annua. It has a role as a metabolite. It is a monocarboxylic acid, a carbobicyclic compound, a sesquiterpenoid and a member of octahydronaphthalenes. It is functionally related to a (+)-artemisinic alcohol. It is a conjugate acid of a (+)-artemisinate. Artemisinic acid is a natural product found in Artemisia apiacea, Artemisia annua, and other organisms with data available. A monocarboxylic acid that is prop-2-enoic acid which is substituted at position 2 by a 4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group (the 1S,4R,4aS,8aR diastereoisomer). It is a sesquiterpenoid precursor of artemisinin, obtained from sweet wormwood, Artemisia annua. D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides Artemisinic acid (Qing Hao acid), an amorphane sesquiterpene isolated from Artemisia annua L., possesses a variety of pharmacological activity, such as antimalarial activity, anti-tumor activity, antipyretic effect, antibacterial activity, allelopathy effect and anti-adipogenesis effect[1]. Artemisinic acid (Qing Hao acid), an amorphane sesquiterpene isolated from Artemisia annua L., possesses a variety of pharmacological activity, such as antimalarial activity, anti-tumor activity, antipyretic effect, antibacterial activity, allelopathy effect and anti-adipogenesis effect[1].

Eldelin

C27H41NO8 (507.2832)

Deltaline is a diterpene alkaloid, a tertiary alcohol, a tertiary amino compound, an acetate ester, a cyclic acetal and an organic polycyclic compound. It derives from a hydride of an aconitane. Deltaline is a natural product found in Delphinium cheilanthum, Delphinium andersonii, and other organisms with data available. Deltaline. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=6836-11-9 (retrieved 2024-07-09) (CAS RN: 6836-11-9). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Deltaline is a diterpenoid alkaloid and isolated from plants of the genus Delphinium delavayi Franch. Deltaline itself has analgesic properties, and plants of the genus Delphinium delavayi Franch have also been therapeutically used to treat rheumaticpain, paralysis due to stroke, rheumatoid arthritis[1]. Deltaline is a diterpenoid alkaloid and isolated from plants of the genus Delphinium delavayi Franch. Deltaline itself has analgesic properties, and plants of the genus Delphinium delavayi Franch have also been therapeutically used to treat rheumaticpain, paralysis due to stroke, rheumatoid arthritis[1].

L-Phenylalanine

C9H11NO2 (165.079)

Phenylalanine (Phe), also known as L-phenylalanine is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (‚ÄìNH2) and carboxyl (‚ÄìCOOH) functional groups, along with a side chain (R group) specific to each amino acid. L-phenylalanine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Phenylalanine is found in all organisms ranging from bacteria to plants to animals. It is classified as an aromatic, non-polar amino acid. In humans, phenylalanine is an essential amino acid and the precursor of the amino acid tyrosine. Like tyrosine, phenylalanine is also a precursor for catecholamines including tyramine, dopamine, epinephrine, and norepinephrine. Catecholamines are neurotransmitters that act as adrenalin-like substances. Interestingly, several psychotropic drugs (mescaline, morphine, codeine, and papaverine) also have phenylalanine as a constituent. Phenylalanine is highly concentrated in the human brain and plasma. Normal metabolism of phenylalanine requires biopterin, iron, niacin, vitamin B6, copper, and vitamin C. An average adult ingests 5 g of phenylalanine per day and may optimally need up to 8 g daily. Phenylalanine is highly concentrated in a number of high protein foods, such as meat, cottage cheese, and wheat germ. An additional dietary source of phenylalanine is artificial sweeteners containing aspartame (a methyl ester of the aspartic acid/phenylalanine dipeptide). As a general rule, aspartame should be avoided by phenylketonurics and pregnant women. When present in sufficiently high levels, phenylalanine can act as a neurotoxin and a metabotoxin. A neurotoxin is a compound that disrupts or attacks neural cells and neural tissue. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of phenylalanine are associated with at least five inborn errors of metabolism, including Hartnup disorder, hyperphenylalaninemia due to guanosine triphosphate cyclohydrolase deficiency, phenylketonuria (PKU), tyrosinemia type 2 (or Richner-Hanhart syndrome), and tyrosinemia type III (TYRO3). Phenylketonurics have elevated serum plasma levels of phenylalanine up to 400 times normal. High plasma concentrations of phenylalanine influence the blood-brain barrier transport of large neutral amino acids. The high plasma phenylalanine concentrations increase phenylalanine entry into the brain and restrict the entry of other large neutral amino acids (PMID: 19191004). Phenylalanine has been found to interfere with different cerebral enzyme systems. Untreated phenylketonuria (PKU) can lead to intellectual disability, seizures, behavioural problems, and mental disorders. It may also result in a musty smell and lighter skin. Classic PKU dramatically affects myelination and white matter tracts in untreated infants; this may be one major cause of neurological disorders associated with phenylketonuria. Mild phenylketonuria can act as an unsuspected cause of hyperactivity, learning problems, and other developmental problems in children. It has been recently suggested that PKU may resemble amyloid diseases, such as Alzheimers disease and Parkinsons disease, due to the formation of toxic amyloid-like assemblies of phenylalanine (PMID: 22706200). Phenylalanine also has some potential benefits. Phenylalanine can act as an effective pain reliever. Its use in premenstrual syndrome and Parkinsons may enhance the effects of acupuncture and electric transcutaneous nerve stimulation (TENS). Phenylalanine and tyrosine, like L-DOPA, produce a catecholamine-like effect. Phenylalanine is better absorbed than tyrosine and may cause fewer headaches. Low phenylalanine diets have been prescribed for certain cancers with mixed results. For instance, some tumours use more phen... L-phenylalanine is an odorless white crystalline powder. Slightly bitter taste. pH (1\\\\\\% aqueous solution) 5.4 to 6. (NTP, 1992) L-phenylalanine is the L-enantiomer of phenylalanine. It has a role as a nutraceutical, a micronutrient, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, an algal metabolite, a mouse metabolite, a human xenobiotic metabolite and an EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a phenylalanine and a L-alpha-amino acid. It is a conjugate base of a L-phenylalaninium. It is a conjugate acid of a L-phenylalaninate. It is an enantiomer of a D-phenylalanine. It is a tautomer of a L-phenylalanine zwitterion. Phenylalanine is an essential aromatic amino acid that is a precursor of melanin, [dopamine], [noradrenalin] (norepinephrine), and [thyroxine]. L-Phenylalanine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Phenylalanine is an essential aromatic amino acid in humans (provided by food), Phenylalanine plays a key role in the biosynthesis of other amino acids and is important in the structure and function of many proteins and enzymes. Phenylalanine is converted to tyrosine, used in the biosynthesis of dopamine and norepinephrine neurotransmitters. The L-form of Phenylalanine is incorporated into proteins, while the D-form acts as a painkiller. Absorption of ultraviolet radiation by Phenylalanine is used to quantify protein amounts. (NCI04) Phenylalanine is an essential amino acid and the precursor for the amino acid tyrosine. Like tyrosine, it is the precursor of catecholamines in the body (tyramine, dopamine, epinephrine and norepinephrine). The psychotropic drugs (mescaline, morphine, codeine, and papaverine) also have phenylalanine as a constituent. Phenylalanine is a precursor of the neurotransmitters called catecholamines, which are adrenalin-like substances. Phenylalanine is highly concentrated in the human brain and plasma. Normal metabolism of phenylalanine requires biopterin, iron, niacin, vitamin B6, copper and vitamin C. An average adult ingests 5 g of phenylalanine per day and may optimally need up to 8 g daily. Phenylalanine is highly concentrated in high protein foods, such as meat, cottage cheese and wheat germ. A new dietary source of phenylalanine is artificial sweeteners containing aspartame. Aspartame appears to be nutritious except in hot beverages; however, it should be avoided by phenylketonurics and pregnant women. Phenylketonurics, who have a genetic error of phenylalanine metabolism, have elevated serum plasma levels of phenylalanine up to 400 times normal. Mild phenylketonuria can be an unsuspected cause of hyperactivity, learning problems, and other developmental problems in children. Phenylalanine can be an effective pain reliever. Its use in premenstrual syndrome and Parkinsons may enhance the effects of acupuncture and electric transcutaneous nerve stimulation (TENS). Phenylalanine and tyrosine, like L-dopa, produce a catecholamine effect. Phenylalanine is better absorbed than tyrosine and may cause fewer headaches. Low phenylalanine diets have been prescribed for certain cancers with mixed results. Some tumors use more phenylalanine (particularly melatonin-producing tumors called melanoma). One strategy is to exclude this amino acid from the diet, i.e., a Phenylketonuria (PKU) diet (compliance is a difficult issue; it is hard to quantify and is under-researched). The other strategy is just to increase phenylalanines competing amino acids, i.e., tryptophan, valine, isoleucine and leucine, but not tyrosine. An essential aromatic amino acid that is a precursor of MELANIN; DOPAMINE; noradrenalin (NOREPINEPHRINE), and THYROXINE. See also: Plovamer (monomer of); Plovamer Acetate (monomer of) ... View More ... L-phenylalanine, also known as phe or f, belongs to phenylalanine and derivatives class of compounds. Those are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. L-phenylalanine is slightly soluble (in water) and a moderately acidic compound (based on its pKa). L-phenylalanine can be found in watermelon, which makes L-phenylalanine a potential biomarker for the consumption of this food product. L-phenylalanine can be found primarily in most biofluids, including sweat, blood, urine, and cerebrospinal fluid (CSF), as well as throughout all human tissues. L-phenylalanine exists in all living species, ranging from bacteria to humans. In humans, L-phenylalanine is involved in a couple of metabolic pathways, which include phenylalanine and tyrosine metabolism and transcription/Translation. L-phenylalanine is also involved in few metabolic disorders, which include phenylketonuria, tyrosinemia type 2 (or richner-hanhart syndrome), and tyrosinemia type 3 (TYRO3). Moreover, L-phenylalanine is found to be associated with viral infection, dengue fever, hypothyroidism, and myocardial infarction. L-phenylalanine is a non-carcinogenic (not listed by IARC) potentially toxic compound. Phenylalanine (Phe or F) is an α-amino acid with the formula C 9H 11NO 2. It can be viewed as a benzyl group substituted for the methyl group of alanine, or a phenyl group in place of a terminal hydrogen of alanine. This essential amino acid is classified as neutral, and nonpolar because of the inert and hydrophobic nature of the benzyl side chain. The L-isomer is used to biochemically form proteins, coded for by DNA. The codons for L-phenylalanine are UUU and UUC. Phenylalanine is a precursor for tyrosine; the monoamine neurotransmitters dopamine, norepinephrine (noradrenaline), and epinephrine (adrenaline); and the skin pigment melanin . Hepatic. L-phenylalanine that is not metabolized in the liver is distributed via the systemic circulation to the various tissues of the body, where it undergoes metabolic reactions similar to those that take place in the liver (DrugBank). If PKU is diagnosed early, an affected newborn can grow up with normal brain development, but only by managing and controlling phenylalanine levels through diet, or a combination of diet and medication. The diet requires severely restricting or eliminating foods high in phenylalanine, such as meat, chicken, fish, eggs, nuts, cheese, legumes, milk and other dairy products. Starchy foods, such as potatoes, bread, pasta, and corn, must be monitored. Optimal health ranges (or "target ranges") of serum phenylalanine are between 120 and 360 µmol/L, and aimed to be achieved during at least the first 10 years of life. Recently it has been found that a chiral isomer of L-phenylalanine (called D-phenylalanine) actually arrests the fibril formation by L-phenylalanine and gives rise to flakes. These flakes do not propagate further and prevent amyloid formation by L-phenylalanine. D-phenylalanine may qualify as a therapeutic molecule in phenylketonuria (A8161) (T3DB). L-Phenylalanine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=63-91-2 (retrieved 2024-07-01) (CAS RN: 63-91-2). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). L-Phenylalanine ((S)-2-Amino-3-phenylpropionic acid) is an essential amino acid isolated from Escherichia coli. L-Phenylalanine is a α2δ subunit of voltage-dependent Ca+ channels antagonist with a Ki of 980 nM. L-phenylalanine is a competitive antagonist for the glycine- and glutamate-binding sites of N-methyl-D-aspartate receptors (NMDARs) (KB of 573 μM ) and non-NMDARs, respectively. L-Phenylalanine is widely used in the production of food flavors and pharmaceuticals[1][2][3][4]. L-Phenylalanine ((S)-2-Amino-3-phenylpropionic acid) is an essential amino acid isolated from Escherichia coli. L-Phenylalanine is a α2δ subunit of voltage-dependent Ca+ channels antagonist with a Ki of 980 nM. L-phenylalanine is a competitive antagonist for the glycine- and glutamate-binding sites of N-methyl-D-aspartate receptors (NMDARs) (KB of 573 μM ) and non-NMDARs, respectively. L-Phenylalanine is widely used in the production of food flavors and pharmaceuticals[1][2][3][4]. L-Phenylalanine ((S)-2-Amino-3-phenylpropionic acid) is an essential amino acid isolated from Escherichia coli. L-Phenylalanine is a α2δ subunit of voltage-dependent Ca+ channels antagonist with a Ki of 980 nM. L-phenylalanine is a competitive antagonist for the glycine- and glutamate-binding sites of N-methyl-D-aspartate receptors (NMDARs) (KB of 573 μM ) and non-NMDARs, respectively. L-Phenylalanine is widely used in the production of food flavors and pharmaceuticals[1][2][3][4].

Atractyloside

C21H36O10 (448.2308)

Atractyloside A is a terpene glycoside. Atractyloside A is a natural product found in Atractylodes japonica, Atractylodes macrocephala, and Atractylodes lancea with data available. Atractyloside A is a natural TCM reference compound. Atractyloside A is a natural TCM reference compound.

Cytidine

C9H13N3O5 (243.0855)

Cytidine is a nucleoside that is composed of the base cytosine linked to the five-carbon sugar D-ribose. Cytidine is a pyrimidine that besides being incorporated into nucleic acids, can serve as a substrate for the salvage pathway of pyrimidine nucleotide synthesis. It is a precursor of cytidine triphosphate (CTP) needed in the phosphatidylcholine (PC) and phosphatidylethanolamine (PE) biosynthetic pathways. These variations probably reflect the species differences in cytidine deaminase, the enzyme that converts cytidine to uridine in the body. The transport of cytidine into the brains extracellular fluid, and then into neurons and glia, are essential prerequisites for cytidine to be utilized in the brain. An efficient mechanism mediating the brain uptake of circulating cytidine has not yet been demonstrated. The biosynthesis of PC, the most abundant phosphatide in the brain, via the Kennedy pathway requires phosphocholine and cytidine triphosphate (CTP), a cytidine nucleotide involved in the rate-limiting step. The enzyme that converts CTP to endogenous CDP-choline (CTP:phosphocholine cytidylyltransferase) is unsaturated at physiological brain CTP levels. APOBEC is a family of enzymes that has been discovered with the ability to deaminate cytidines on RNA or DNA. The human apolipoprotein B mRNA-editing enzyme, catalytic polypeptide-like 3G protein (APOBEC3G, or hA3G), provides cells with an intracellular antiretroviral activity that is associated with the hypermutation of viral DNA through cytidine deamination. Indeed, hA3G belongs to a family of vertebrate proteins that contains one or two copies of a signature sequence motif unique to cytidine deaminases (CTDAs) (PMID: 16769123, 15780864, 16720547). Cytidine is a nucleoside that is composed of the base cytosine linked to the five-carbon sugar D-ribose. Cytidine is a pyrimidine that besides being incorporated into nucleic acids, can serve as substrate for the salvage pathway of pyrimidine nucleotide synthesis; as precursor of the cytidine triphosphate (CTP) needed in the phosphatidylcholine (PC) and phosphatidylethanolamine (PE) biosynthetic pathway. These variations probably reflect the species differences in cytidine deaminase, the enzyme that converts cytidine to uridine in the body. The transports of cytidine into the brains extracellular fluid, and then into neurons and glia, are essential prerequisites for cytidine to be utilized in brain. An efficient mechanism mediating the brain uptake of circulating cytidine has not yet been demonstrated. The biosynthesis of PC, the most abundant phosphatide in the brain, via the Kennedy pathway requires phosphocholine and cytidine triphosphate (CTP), a cytidine nucleotide, which is involved in the rate-limiting step. The enzyme that converts CTP to endogenous CDP-choline (CTP: phosphocholine cytidylyltransferase) is unsaturated at physiological brain CTP levels. Cytidine is a white crystalline powder. (NTP, 1992) Cytidine is a pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is functionally related to a cytosine. Cytidine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Cytidine is a natural product found in Fritillaria thunbergii, Castanopsis fissa, and other organisms with data available. Cytidine is a pyrimidine nucleoside comprised of a cytosine bound to ribose via a beta-N1-glycosidic bond. Cytidine is a precursor for uridine. Both cytidine and uridine are utilized in RNA synthesis. Cytidine is a metabolite found in or produced by Saccharomyces cerevisiae. A pyrimidine nucleoside that is composed of the base CYTOSINE linked to the five-carbon sugar D-RIBOSE. A pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond. [Spectral] Cytidine (exact mass = 243.08552) and 3,4-Dihydroxy-L-phenylalanine (exact mass = 197.06881) and NAD+ (exact mass = 663.10912) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] Cytidine (exact mass = 243.08552) and 3,4-Dihydroxy-L-phenylalanine (exact mass = 197.06881) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] Cytidine (exact mass = 243.08552) and S-Adenosyl-L-homocysteine (exact mass = 384.12159) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. Cytidine is a pyrimidine nucleoside and acts as a component of RNA. Cytidine is a precursor of uridine. Cytidine controls neuronal-glial glutamate cycling, affecting cerebral phospholipid metabolism, catecholamine synthesis, and mitochondrial function[1][2][3]. Cytidine is a pyrimidine nucleoside and acts as a component of RNA. Cytidine is a precursor of uridine. Cytidine controls neuronal-glial glutamate cycling, affecting cerebral phospholipid metabolism, catecholamine synthesis, and mitochondrial function[1][2][3]. Cytidine is a pyrimidine nucleoside and acts as a component of RNA. Cytidine is a precursor of uridine. Cytidine controls neuronal-glial glutamate cycling, affecting cerebral phospholipid metabolism, catecholamine synthesis, and mitochondrial function[1][2][3].

Dacarbazine

C6H10N6O (182.0916)

Dacarbazine appears as white to ivory microcrystals or off-white crystalline solid. (NTP, 1992) (E)-dacarbazine is a dacarbazine in which the N=N double bond adopts a trans-configuration. An antineoplastic agent. It has significant activity against melanomas. (from Martindale, The Extra Pharmacopoeia, 31st ed, p564). Dacarbazine with Oblimersen is in clinical trials for the treatment of malignant melanoma. Dacarbazine is an Alkylating Drug. The mechanism of action of dacarbazine is as an Alkylating Activity. Dacarbazine (also known as DTIC) is an intravenously administered alkylating agent used in the therapy of Hodgkin disease and malignant melanoma. Dacarbazine therapy has been associated with serum enzyme elevations during therapy and occasional cases of severe and distinctive acute hepatic failure, probably caused by acute sinusoidal obstruction syndrome. Dacarbazine is a triazene derivative with antineoplastic activity. Dacarbazine alkylates and cross-links DNA during all phases of the cell cycle, resulting in disruption of DNA function, cell cycle arrest, and apoptosis. (NCI04) An antineoplastic agent. It has significant activity against melanomas. (from Martindale, The Extra Pharmacopoeia, 31st ed, p564) Dacarbazine is only found in individuals that have used or taken this drug. It is an antineoplastic agent. It has significant activity against melanomas. (from Martindale, The Extra Pharmacopoeia, 31st ed, p564)The mechanism of action is not known, but appears to exert cytotoxic effects via its action as an alkylating agent. Other theories include DNA synthesis inhibition by its action as a purine analog, and interaction with SH groups. Dacarbazine is not cell cycle-phase specific. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D009676 - Noxae > D000477 - Alkylating Agents D000970 - Antineoplastic Agents

L-Dopa

C9H11NO4 (197.0688)

L-dopa is an optically active form of dopa having L-configuration. Used to treat the stiffness, tremors, spasms, and poor muscle control of Parkinsons disease It has a role as a prodrug, a hapten, a neurotoxin, an antiparkinson drug, a dopaminergic agent, an antidyskinesia agent, an allelochemical, a plant growth retardant, a human metabolite, a mouse metabolite and a plant metabolite. It is a dopa, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-dopa(1-). It is an enantiomer of a D-dopa. It is a tautomer of a L-dopa zwitterion. Levodopa is a prodrug of dopamine that is administered to patients with Parkinsons due to its ability to cross the blood-brain barrier. Levodopa can be metabolised to dopamine on either side of the blood-brain barrier and so it is generally administered with a dopa decarboxylase inhibitor like carbidopa to prevent metabolism until after it has crossed the blood-brain barrier. Once past the blood-brain barrier, levodopa is metabolized to dopamine and supplements the low endogenous levels of dopamine to treat symptoms of Parkinsons. The first developed drug product that was approved by the FDA was a levodopa and carbidopa combined product called Sinemet that was approved on May 2, 1975. 3,4-Dihydroxy-L-phenylalanine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Levodopa is an Aromatic Amino Acid. Levodopa is an amino acid precursor of dopamine with antiparkinsonian properties. Levodopa is a prodrug that is converted to dopamine by DOPA decarboxylase and can cross the blood-brain barrier. When in the brain, levodopa is decarboxylated to dopamine and stimulates the dopaminergic receptors, thereby compensating for the depleted supply of endogenous dopamine seen in Parkinsons disease. To assure that adequate concentrations of levodopa reach the central nervous system, it is administered with carbidopa, a decarboxylase inhibitor that does not cross the blood-brain barrier, thereby diminishing the decarboxylation and inactivation of levodopa in peripheral tissues and increasing the delivery of dopamine to the CNS. L-Dopa is used for the treatment of Parkinsonian disorders and Dopa-Responsive Dystonia and is usually given with agents that inhibit its conversion to dopamine outside of the central nervous system. Peripheral tissue conversion may be the mechanism of the adverse effects of levodopa. It is standard clinical practice to co-administer a peripheral DOPA decarboxylase inhibitor - carbidopa or benserazide - and often a catechol-O-methyl transferase (COMT) inhibitor, to prevent synthesis of dopamine in peripheral tissue.The naturally occurring form of dihydroxyphenylalanine and the immediate precursor of dopamine. Unlike dopamine itself, it can be taken orally and crosses the blood-brain barrier. It is rapidly taken up by dopaminergic neurons and converted to dopamine. It is used for the treatment of parkinsonian disorders and is usually given with agents that inhibit its conversion to dopamine outside of the central nervous system. [PubChem]L-Dopa is the naturally occurring form of dihydroxyphenylalanine and the immediate precursor of dopamine. Unlike dopamine itself, L-Dopa can be taken orally and crosses the blood-brain barrier. It is rapidly taken up by dopaminergic neurons and converted to dopamine. In particular, it is metabolized to dopamine by aromatic L-amino acid decarboxylase. Pyridoxal phosphate (vitamin B6) is a required cofactor for this decarboxylation, and may be administered along with levodopa, usually as pyridoxine. The naturally occurring form of DIHYDROXYPHENYLALANINE and the immediate precursor of DOPAMINE. Unlike dopamine itself, it can be taken orally and crosses the blood-brain barrier. It is rapidly taken up by dopaminergic neurons and converted to DOPAMINE. It is used for the treatment of PARKINSONIAN DISORDERS and is usually given with agents that inhibit its conversion to dopamine outside ... L-DOPA, also known as levodopa or 3,4-dihydroxyphenylalanine is an alpha amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). L-DOPA is found naturally in both animals and plants. It is made via biosynthesis from the amino acid L-tyrosine by the enzyme tyrosine hydroxylase.. L-DOPA is the precursor to the neurotransmitters dopamine, norepinephrine (noradrenaline), and epinephrine (adrenaline), which are collectively known as catecholamines. The Swedish scientist Arvid Carlsson first showed in the 1950s that administering L-DOPA to animals with drug-induced (reserpine) Parkinsonian symptoms caused a reduction in the intensity of the animals symptoms. Unlike dopamine itself, L-DOPA can be taken orally and crosses the blood-brain barrier. It is rapidly taken up by dopaminergic neurons and converted to dopamine. In particular, it is metabolized to dopamine by aromatic L-amino acid decarboxylase. Pyridoxal phosphate (vitamin B6) is a required cofactor for this decarboxylation, and may be administered along with levodopa, usually as pyridoxine. As a result, L-DOPA is a drug that is now used for the treatment of Parkinsonian disorders and DOPA-Responsive Dystonia. It is usually given with agents that inhibit its conversion to dopamine outside of the central nervous system. It is standard clinical practice in treating Parkinsonism to co-administer a peripheral DOPA decarboxylase inhibitor - carbidopa or benserazide - and often a catechol-O-methyl transferase (COMT) inhibitor, to prevent synthesis of dopamine in peripheral tissue. Side effects of L-DOPA treatment may include: hypertension, arrhythmias, nausea, gastrointestinal bleeding, disturbed respiration, hair loss, disorientation and confusion. L-DOPA can act as an L-tyrosine mimetic and be incorporated into proteins by mammalian cells in place of L-tyrosine, generating protease-resistant and aggregate-prone proteins in vitro and may contribute to neurotoxicity with chronic L-DOPA administration. L-phenylalanine, L-tyrosine, and L-DOPA are all precursors to the biological pigment melanin. The enzyme tyrosinase catalyzes the oxidation of L-DOPA to the reactive intermediate dopaquinone, which reacts further, eventually leading to melanin oligomers. An optically active form of dopa having L-configuration. Used to treat the stiffness, tremors, spasms, and poor muscle control of Parkinsons disease DOPA. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=59-92-7 (retrieved 2024-07-01) (CAS RN: 59-92-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). DL-Dopa is a beta-hydroxylated derivative of phenylalanine. DL-Dopa is a beta-hydroxylated derivative of phenylalanine.

Aloin

C21H22O9 (418.1264)

C78276 - Agent Affecting Digestive System or Metabolism > C29697 - Laxative D005765 - Gastrointestinal Agents > D002400 - Cathartics Aloin A is a C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9S diastereoisomer). It has a role as a metabolite and a laxative. It is a C-glycosyl compound, a member of anthracenes, a cyclic ketone and a member of phenols. Barbaloin is a natural product found in Aloe africana, Aloe castanea, and other organisms with data available. See also: Aloe Vera Leaf (part of); Frangula purshiana Bark (part of). A C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9S diastereoisomer). Aloin B is a C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9R diastereoisomer). It has a role as a metabolite and a laxative. It is a C-glycosyl compound, a member of anthracenes, a cyclic ketone and a member of phenols. Aloin is a natural product found in Aloe africana, Aloe castanea, and other organisms with data available. See also: Aloe Vera Leaf (part of); Frangula purshiana Bark (part of). A C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9R diastereoisomer). IPB_RECORD: 1881; CONFIDENCE confident structure Aloin (Aloin-A; Barbaloin-A) is a natural anti-tumor anthraquinone glycoside with iron chelating activity. Aloin (Aloin-A; Barbaloin-A) is a natural anti-tumor anthraquinone glycoside with iron chelating activity. Aloin B is an isomer of aloin, a physiologically active anthraquinone compound in aloe. Aloin B is an isomer of aloin, a physiologically active anthraquinone compound in aloe. Aloin (mixture of A&B) is anthraquinone derivative isolated from Aloe vera. Aloin (mixture of A&B) has diverse biological activities such as anti-inflammatory, immunity, antidiabetic, antioxidant, antibacterial, antifungal, and antitumor activities. Aloin (mixture of A&B) also an effective inhibitor of stimulated granulocyte matrix metalloproteinases (MMPs)[1][2].

(S)-Reticuline

C19H23NO4 (329.1627)

(S)-Reticuline is an endogenous precursor of morphine (PMID: 15383669). (S)-Reticuline is a key intermediate in the synthesis of morphine, the major active metabolite of the opium poppy. "Endogenous morphine" has been long isolated and authenticated by mass spectrometry in trace amounts from animal- and human-specific tissue or fluids (PMID: 15874902). Human neuroblastoma cells (SH-SY5Y) were shown capable of synthesizing morphine as well. (S)-Reticuline undergoes a change of configuration at C-1 during its transformation into salutaridinol and thebaine. From thebaine, there is a bifurcate pathway leading to morphine proceeding via codeine or oripavine, in both plants and mammals (PMID 15937106). (S)-reticuline is the (S)-enantiomer of reticuline. It has a role as an EC 2.1.1.116 [3-hydroxy-N-methyl-(S)-coclaurine 4-O-methyltransferase] inhibitor. It is a conjugate base of a (S)-reticulinium(1+). It is an enantiomer of a (R)-reticuline. Reticuline is a natural product found in Fumaria capreolata, Berberis integerrima, and other organisms with data available. See also: Peumus boldus leaf (part of). Alkaloid from Papaver somniferum (opium poppy) and Annona reticulata (custard apple) The (S)-enantiomer of reticuline.

Coclaurine

C17H19NO3 (285.1365)

(S)-coclaurine is the (S)-enantiomer of coclaurine. It is a conjugate base of a (S)-coclaurinium. It is an enantiomer of a (R)-coclaurine. Coclaurine is a natural product found in Delphinium pentagynum, Damburneya salicifolia, and other organisms with data available. Coclaurine, also known as (r,s)-coclaurine or machiline, is a member of the class of compounds known as benzylisoquinolines. Benzylisoquinolines are organic compounds containing an isoquinoline to which a benzyl group is attached. Coclaurine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Coclaurine can be found in custard apple and soursop, which makes coclaurine a potential biomarker for the consumption of these food products. Coclaurine is a nicotinic acetylcholine receptor antagonist which has been isolated from a variety of plant sources including Nelumbo nucifera, Sarcopetalum harveyanum, Ocotea duckei, and others. It belongs to the class of tetrahydroisoquinoline alkaloids. Dimerization of coclaurine leads to the biscoclaurine alkaloids such as cepharanthine .

Butin_(molecule)

C15H12O5 (272.0685)

Butin is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 3, 4 and 7. It is found in Acacia mearnsii, Vernonia anthelmintica and Dalbergia odorifera and has a protective affect against oxidative stress-induced mitochondrial dysfunction. It has a role as an antioxidant, a protective agent and a metabolite. It is a trihydroxyflavanone and a member of 4-hydroxyflavanones. Butin is a natural product found in Dipteryx lacunifera, Acacia vestita, and other organisms with data available. A trihydroxyflavanone in which the three hydroxy substituents are located at positions 3, 4 and 7. It is found in Acacia mearnsii, Vernonia anthelmintica and Dalbergia odorifera and has a protective affect against oxidative stress-induced mitochondrial dysfunction. (-)-Butin is the S enantiomer of Butin. Butin is a major biologically active flavonoid isolated from the heartwood of Dalbergia odorifera, with strong antioxidant, antiplatelet and anti-inflammatory activities[1][2]. (-)-Butin is the S enantiomer of Butin. Butin is a major biologically active flavonoid isolated from the heartwood of Dalbergia odorifera, with strong antioxidant, antiplatelet and anti-inflammatory activities[1][2]. (-)-Butin is the S enantiomer of Butin. Butin is a major biologically active flavonoid isolated from the heartwood of Dalbergia odorifera, with strong antioxidant, antiplatelet and anti-inflammatory activities[1][2]. (-)-Butin is the S enantiomer of Butin. Butin is a major biologically active flavonoid isolated from the heartwood of Dalbergia odorifera, with strong antioxidant, antiplatelet and anti-inflammatory activities[1][2]. Butin is a major biologically active flavonoid isolated from the heartwood of Dalbergia odorifera, with strong antioxidant, antiplatelet and anti-inflammatory activities. Butin significantly alleviates myocardial infarction and improves heart function, together with prevents diabetes-induced cardiac oxidative damage in rat[1][2]. Butin is a major biologically active flavonoid isolated from the heartwood of Dalbergia odorifera, with strong antioxidant, antiplatelet and anti-inflammatory activities. Butin significantly alleviates myocardial infarction and improves heart function, together with prevents diabetes-induced cardiac oxidative damage in rat[1][2].

Pelargonic acid

C9H18O2 (158.1307)

Nonanoic acid is a C9 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers. It has a role as an antifeedant, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a nonanoate. It derives from a hydride of a nonane. Nonanoic acid is a natural product found in Staphisagria macrosperma, Rhododendron mucronulatum, and other organisms with data available. Nonanoic Acid is a naturally-occurring saturated fatty acid with nine carbon atoms. The ammonium salt form of nonanoic acid is used as an herbicide. It works by stripping the waxy cuticle of the plant, causing cell disruption, cell leakage, and death by desiccation. Nonanoic acid is a metabolite found in or produced by Saccharomyces cerevisiae. Pelargonic acid, or nonanoic acid, is a fatty acid which occurs naturally as esters is the oil of pelargonium. Synthetic esters, such as methyl nonanoate, are used as flavorings. Pelargonic acid is an organic compound composed of a nine-carbon chain terminating in a carboxylic acid. It is an oily liquid with an unpleasant, rancid odor. It is nearly insoluble in water, but well soluble in chloroform and ether. The derivative 4-nonanoylmorpholine is an ingredient in some pepper sprays. A C9 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers. Nonanoic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=112-05-0 (retrieved 2024-07-01) (CAS RN: 112-05-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Nonanoic acid is a naturally-occurring saturated fatty acid with nine carbon atoms. Nonanoic acid significantly reduces bacterial translocation, enhances antibacterial activity, and remarkably increases the secretion of porcine β-defensins 1 (pBD-1) and pBD-2[1]. Nonanoic acid is a naturally-occurring saturated fatty acid with nine carbon atoms. Nonanoic acid significantly reduces bacterial translocation, enhances antibacterial activity, and remarkably increases the secretion of porcine β-defensins 1 (pBD-1) and pBD-2[1].

4-Vinylphenol

C8H8O (120.0575)

4-hydroxystyrene is a member of the class of phenols that is styrene carrying a hydroxy substituent at position 4. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It derives from a hydride of a styrene. 4-Vinylphenol is a natural product found in Streptomyces, Cedronella canariensis, and other organisms with data available. 4-Vinylphenol is a metabolite found in or produced by Saccharomyces cerevisiae. 4-hydroxystyrene occurs frequently in different ciders, wines, foods and berries, e.g. cloudberry. Styrene is a prohapten metabolized in the skin by aryl hydrocarbon hydroxylase (AHH, EC 1.14.14.1) to styrene epoxide acting as the true hapten. Styrene occurs in nature and as a synthetic product.(PMID: 6713846). Flavour component of tea; flavouring ingredient

2,5-Bis(hydroxymethyl)furan

C6H8O3 (128.0473)

2,5-furandimethanol is a furan carrying two hydroxymethyl substituents at the 2- and 5-positions. It is a member of furans and a diol. 2,5-Furandimethanol is a natural product found in Wallemia sebi with data available. 2,5-Furandimethanol is obtained from 5-Hydroxymethylfurfural. 5-hydroxymethylfurfural, as a building block, is considered an important intermediate due to its rich chemistry and potential availability from carbohydrates such as fructose, glucose, sucrose, cellulose and inulin[1][2]. 2,5-Furandimethanol is obtained from 5-Hydroxymethylfurfural. 5-hydroxymethylfurfural, as a building block, is considered an important intermediate due to its rich chemistry and potential availability from carbohydrates such as fructose, glucose, sucrose, cellulose and inulin[1][2].

2-Methoxy-4-vinylphenol

C9H10O2 (150.0681)

2-methoxy-4-vinylphenol is a member of the class of phenols that is guaiacol in which the hydrogen para- to the hydroxy group is replaced by a vinyl group. It has a role as a pheromone, a flavouring agent and a plant metabolite. 2-Methoxy-4-vinylphenol is a natural product found in Coffea, Coffea arabica, and other organisms with data available. 4-Vinylguaiacol is a metabolite found in or produced by Saccharomyces cerevisiae. See also: Moringa oleifera leaf oil (part of). 2-Methoxy-4-vinylphenol is an aromatic substance used as a flavoring agent. It is one of the compounds responsible for the natural aroma of buckwheat. A member of the class of phenols that is guaiacol in which the hydrogen para- to the hydroxy group is replaced by a vinyl group. Responsible for off-flavour of old fruit in stored orange juice 2-Methoxy-4-vinylphenol (2M4VP), a naturally Germination inhibitor, exerts potent anti-inflammatory effects[1][2]. 2-Methoxy-4-vinylphenol (2M4VP), a naturally Germination inhibitor, exerts potent anti-inflammatory effects[1][2].

Dibutyl phthalate

C16H22O4 (278.1518)

Di-n-phtalate is a manufactured chemical that does not occur naturally. It is an odorless and oily liquid that is colorless to faint yellow in color. It is slightly soluble in water and does not evaporate easily. Di-n-phtalate is used to make plastics more flexible and is also in carpet backings, paints, glue, insect repellents, hair spray, nail polish, and rocket fuel. N-butyl phthalate is a colorless oily liquid. It is insoluble in water. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Since it is a liquid it can easily penetrate the soil and contaminate groundwater and nearby streams. It is combustible though it may take some effort to ignite. It is used in paints and plastics and as a reaction media for chemical reactions. Dibutyl phthalate is a phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans. It has a role as an environmental contaminant, a teratogenic agent, a plasticiser, a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a phthalate ester and a diester. It is functionally related to a butan-1-ol. Dibutyl phthalate is used in making flexible plastics that are found in a variety of consumer products. It appears to have relatively low acute (short-term) and chronic (long-term) toxicity. No information is available regarding the effects in humans from inhalation or oral exposure to dibutyl phthalate, and only minimal effects have been noted in animals exposed by inhalation. No studies are available on the reproductive, developmental, or carcinogenic effects of dibutyl phthalate in humans. Animal studies have reported developmental and reproductive effects from oral exposure. EPA has classified dibutyl phthalate as a Group D, not classifiable as to human carcinogenicity. Dibutyl phthalate is a natural product found in Scutellaria amoena, Eleutherococcus sessiliflorus, and other organisms with data available. Dibutyl phthalate is found in cloves. DBP was added to the California Proposition 65 (1986) list of suspected teratogens in November 2006. It is a suspected endocrine disruptor. It was used in some nail polishes; all major producers began eliminating this chemical from nail polishes in the Fall of 2006. Dibutyl phthalate (DBP) is a commonly used plasticizer. It is also used as an additive to adhesives or printing inks. It is soluble in various organic solvents, e.g. in alcohol, ether and benzene. DBP is also used as an ectoparasiticide. A plasticizer used in most plastics and found in water, air, soil, plants and animals. It may have some adverse effects with long-term exposure. DBP was added to the California Proposition 65 (1986) list of suspected teratogens in November 2006. It is a suspected endocrine disruptor. It was used in some nail polishes; all major producers began eliminating this chemical from nail polishes in the Fall of 2006.; Dibutyl phthalate (DBP) is a commonly used plasticizer. It is also used as an additive to adhesives or printing inks. It is soluble in various organic solvents, e.g. in alcohol, ether and benzene. DBP is also used as an ectoparasiticide. Dibutyl phthalate is found in kohlrabi and cloves. Dibutyl phthalate is found in cloves. DBP was added to the California Proposition 65 (1986) list of suspected teratogens in November 2006. It is a suspected endocrine disruptor. It was used in some nail polishes; all major producers began eliminating this chemical from nail polishes in the Fall of 2006. Dibutyl phthalate (DBP) is a commonly used plasticizer. It is also used as an additive to adhesives or printing inks. It is soluble in various organic solvents, e.g. in alcohol, ether and benzene. DBP is also used as an ectoparasiticide. A phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans. P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents D010968 - Plasticizers ATC code: P03BX03 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10079; ORIGINAL_PRECURSOR_SCAN_NO 10075 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10082; ORIGINAL_PRECURSOR_SCAN_NO 10080 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10083; ORIGINAL_PRECURSOR_SCAN_NO 10080 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10016; ORIGINAL_PRECURSOR_SCAN_NO 10013 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10065; ORIGINAL_PRECURSOR_SCAN_NO 10063 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10036; ORIGINAL_PRECURSOR_SCAN_NO 10031 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3670 EAWAG_UCHEM_ID 3670; CONFIDENCE standard compound INTERNAL_ID 4180; CONFIDENCE standard compound CONFIDENCE standard compound; INTERNAL_ID 4180 CONFIDENCE standard compound; INTERNAL_ID 8224 CONFIDENCE standard compound; INTERNAL_ID 199

Beta-Tyrosine

C9H11NO3 (181.0739)

The use of tyrosine kinase receptor inhibitors is increasingly becoming a valuable therapeutic alternative in tumors carrying activated tyrosine kinase receptors. GMR beta tyrosine residues are not necessary for activation of the JAK/STAT pathway, or for proliferation, viability, or adhesion signaling in Ba/F3 cells, although tyrosine residues significantly affect the magnitude of the response. (PMID:10372132). The use of tyrosine kinase receptor inhibitors is increasingly becoming a valuable therapeutic alternative in tumors carrying activated tyrosine kinase receptors. KEIO_ID A176

Amlodipine

C20H25ClN2O5 (408.1452)

Amlodipine is a long-acting calcium channel blocker used as an anti-hypertensive and in the treatment of angina. As other calcium channel blockers, amlodipine acts by relaxing the smooth muscle in the arterial wall, decreasing peripheral resistance and hence improving blood pressure; in angina it improves blood flow to the myocardium. It was developed under the direction of Dr. Simon Campbell; A long acting dihydropyridine calcium channel blocker. It is effective in the treatment of angina pectoris and hypertension; in angina it improves blood flow to the myocardium.; Amlodipine (as besylate, mesylate or maleate) is a long-acting calcium channel blocker used as an anti hypertensive and in the treatment of angina. Amlodipine is marketed as Norvasc in North America and as Istin in the United Kingdom as well as under various other names. As other calcium channel blockers, amlodipine acts by relaxing the smooth muscle in the arterial wall, decreasing peripheral resistance and hence improving blood pressure; Amlodipine (as besylate, mesylate or maleate) is a long-acting calcium channel blocker used as an anti-hypertensive and in the treatment of angina. Amlodipine is marketed as Norvasc in North America and as Istin in the United Kingdom as well as under various other names. As other calcium channel blockers, amlodipine acts by relaxing the smooth muscle in the arterial wall, decreasing peripheral resistance and hence improving blood pressure; in angina it improves blood flow to the myocardium. It was developed under the direction of Dr. Simon Campbell. [HMDB] Amlodipine is a long-acting calcium channel blocker used as an anti-hypertensive and in the treatment of angina. As other calcium channel blockers, amlodipine acts by relaxing the smooth muscle in the arterial wall, decreasing peripheral resistance and hence improving blood pressure; in angina it improves blood flow to the myocardium. It was developed under the direction of Dr. Simon Campbell; A long acting dihydropyridine calcium channel blocker. It is effective in the treatment of angina pectoris and hypertension; in angina it improves blood flow to the myocardium. Amlodipine (as besylate, mesylate or maleate) is a long-acting calcium channel blocker used as an anti hypertensive and in the treatment of angina. Amlodipine is marketed as Norvasc in North America and as Istin in the United Kingdom as well as under various other names. As other calcium channel blockers, amlodipine acts by relaxing the smooth muscle in the arterial wall, decreasing peripheral resistance and hence improving blood pressure; Amlodipine (as besylate, mesylate or maleate) is a long-acting calcium channel blocker used as an anti-hypertensive and in the treatment of angina. Amlodipine is marketed as Norvasc in North America and as Istin in the United Kingdom as well as under various other names. As other calcium channel blockers, amlodipine acts by relaxing the smooth muscle in the arterial wall, decreasing peripheral resistance and hence improving blood pressure; in angina it improves blood flow to the myocardium. It was developed under the direction of Dr. Simon Campbell. C - Cardiovascular system > C08 - Calcium channel blockers > C08C - Selective calcium channel blockers with mainly vascular effects > C08CA - Dihydropyridine derivatives C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Hydrochlorothiazide

C7H8ClN3O4S2 (296.9645)

Hydrochlorothiazide is a thiazide diuretic often considered the prototypical member of this class. It reduces the reabsorption of electrolytes from the renal tubules. This results in increased excretion of water and electrolytes, including sodium, potassium, chloride, and magnesium. It has been used in the treatment of several disorders including edema, hypertension, diabetes insipidus, and hypoparathyroidism. -- Pubchem. Hydrochlorothiazide (Apo-Hydro, Aquazide H, Microzide, Oretic), sometimes abbreviated HCT, HCTZ, or HZT is a popular diuretic drug that acts by inhibiting the kidneys ability to retain water. This reduces the volume of the blood, decreasing peripheral vascular resistance. Chlorothiazide, a carbonic anhydrase inhibitor. --Wikipedia. A thiazide diuretic often considered the prototypical member of this class. It reduces the reabsorption of electrolytes from the renal tubules. This results in increased excretion of water and electrolytes, including sodium, potassium, chloride, and magnesium. It has been used in the treatment of several disorders including edema, hypertension, diabetes insipidus, and hypoparathyroidism. -- Pubchem CONFIDENCE standard compound; INTERNAL_ID 514; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2043; ORIGINAL_PRECURSOR_SCAN_NO 2040 CONFIDENCE standard compound; INTERNAL_ID 514; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2023; ORIGINAL_PRECURSOR_SCAN_NO 2022 CONFIDENCE standard compound; INTERNAL_ID 514; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2034; ORIGINAL_PRECURSOR_SCAN_NO 2032 CONFIDENCE standard compound; INTERNAL_ID 514; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2037; ORIGINAL_PRECURSOR_SCAN_NO 2035 CONFIDENCE standard compound; INTERNAL_ID 514; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2060; ORIGINAL_PRECURSOR_SCAN_NO 2058 CONFIDENCE standard compound; INTERNAL_ID 514; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2039; ORIGINAL_PRECURSOR_SCAN_NO 2037 C - Cardiovascular system > C03 - Diuretics > C03A - Low-ceiling diuretics, thiazides > C03AA - Thiazides, plain D045283 - Natriuretic Agents > D004232 - Diuretics > D049993 - Sodium Chloride Symporter Inhibitors C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49185 - Thiazide Diuretic D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D049990 - Membrane Transport Modulators

Loperamide

C29H33ClN2O2 (476.223)

Loperamide is an opioid receptor agonist and acts on the mu opioid receptors in the myenteric plexus large intestines; it does not affect the central nervous system like other opioids; Loperamide usually as hydrochloride, is a drug effective against diarrhea resulting from gastroenteritis or inflammatory bowel disease. In most countries it is available generically under brand names such as Lopex, Imodium, Dimor and Pepto Diarrhea Control; Treatment should be avoided in the presence of fever or if the stool is bloody. Treatment is not recommended for patients who could suffer detrimental effects from rebound constipation. If there is a suspicion of diarrhea associated with organisms that can penetrate the intestinal walls, such as E. coli O157:H7 or salmonella, loperamide is contraindicated; Loperamide, usually as hydrochloride, is a drug effective against diarrhea resulting from gastroenteritis or inflammatory bowel disease. In most countries it is available generically under brand names such as Lopex, Imodium, Dimor and Pepto Diarrhea Control; it does not affect the central nervous system like other opioids; One of the long-acting synthetic antidiarrheals; it is not significantly absorbed from the gut, and has no effect on the adrenergic system or central nervous system, but may antagonize histamine and interfere with acetylcholine release locally; Loperamide is an opioid receptor agonist and acts on the mu opioid receptors in the myenteric plexus large intestines [HMDB] Loperamide is an opioid receptor agonist and acts on the mu opioid receptors in the myenteric plexus large intestines; it does not affect the central nervous system like other opioids; Loperamide usually as hydrochloride, is a drug effective against diarrhea resulting from gastroenteritis or inflammatory bowel disease. In most countries it is available generically under brand names such as Lopex, Imodium, Dimor and Pepto Diarrhea Control; Treatment should be avoided in the presence of fever or if the stool is bloody. Treatment is not recommended for patients who could suffer detrimental effects from rebound constipation. If there is a suspicion of diarrhea associated with organisms that can penetrate the intestinal walls, such as E. coli O157:H7 or salmonella, loperamide is contraindicated; Loperamide, usually as hydrochloride, is a drug effective against diarrhea resulting from gastroenteritis or inflammatory bowel disease. In most countries it is available generically under brand names such as Lopex, Imodium, Dimor and Pepto Diarrhea Control; it does not affect the central nervous system like other opioids; One of the long-acting synthetic antidiarrheals; it is not significantly absorbed from the gut, and has no effect on the adrenergic system or central nervous system, but may antagonize histamine and interfere with acetylcholine release locally; Loperamide is an opioid receptor agonist and acts on the mu opioid receptors in the myenteric plexus large intestines. A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07D - Antipropulsives > A07DA - Antipropulsives C78276 - Agent Affecting Digestive System or Metabolism > C266 - Antidiarrheal Agent D005765 - Gastrointestinal Agents > D000930 - Antidiarrheals KEIO_ID L047; [MS2] KO009036 KEIO_ID L047

Hexaconazole

C14H17Cl2N3O (313.0749)

CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9950; ORIGINAL_PRECURSOR_SCAN_NO 9948 CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9938; ORIGINAL_PRECURSOR_SCAN_NO 9937 CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9900; ORIGINAL_PRECURSOR_SCAN_NO 9899 CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9947; ORIGINAL_PRECURSOR_SCAN_NO 9942 CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9912; ORIGINAL_PRECURSOR_SCAN_NO 9911 CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9988; ORIGINAL_PRECURSOR_SCAN_NO 9986

Azacitidine

C8H12N4O5 (244.0808)

Azacitidine is only found in individuals that have used or taken this drug. It is a pyrimidine nucleoside analogue that inhibits DNA methyltransferase, impairing DNA methylation. It is also an antimetabolite of cytidine, incorporated primarily into RNA. Azacytidine has been used as an antineoplastic agent. [PubChem]Azacitidine (5-azacytidine) is a chemical analogue of the cytosine nucleoside used in DNA and RNA. Azacitidine is thought to induce antineoplastic activity via two mechanisms; inhibition of DNA methyltransferase at low doses, causing hypomethylation of DNA, and direct cytotoxicity in abnormal hematopoietic cells in the bone marrow through its incorporation into DNA and RNA at high doses, resulting in cell death. As azacitidine is a ribonucleoside, it incoporates into RNA to a larger extent than into DNA. The incorporation into RNA leads to the dissembly of polyribosomes, defective methylation and acceptor function of transfer RNA, and inhibition of the production of protein. Its incorporation into DNA leads to a covalent binding with DNA methyltransferases, which prevents DNA synthesis and subsequent cytotoxicity. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BC - Pyrimidine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite C471 - Enzyme Inhibitor > C2083 - DNA Methyltransferase Inhibitor C274 - Antineoplastic Agent > C132686 - Demethylating Agent D009676 - Noxae > D000963 - Antimetabolites D000970 - Antineoplastic Agents D004791 - Enzyme Inhibitors 5-Azacytidine (Azacitidine; 5-AzaC; Ladakamycin) is a nucleoside analogue of cytidine that specifically inhibits DNA methylation. 5-Azacytidine is incorporated into DNA to covalently trap DNA methyltransferases and contributes to reverse epigenetic changes[1][2]. 5-Azacytidine induces cell autophagy[4].

Isoniazid

C6H7N3O (137.0589)

Isoniazid (also called isonicotinyl hydrazine or INH; sold as Laniazid, Nydrazid) is an organic compound that is the first-line antituberculosis medication in prevention and treatment. First discovered in 1912 as an inhibitor of the MAO enzyme, it was first used as an antidepressant, but discontinued due to side effects. In 1951, it was later discovered that isoniazid was effective against TB. Isoniazid is never used on its own to treat active tuberculosis because resistance quickly develops.; Isoniazid is a bactericidal agent active against organisms of the genus Mycobacterium, specifically M. tuberculosis, M. bovis and M. kansasii. It is a highly specific agent, ineffective against other microorganisms. Isoniazid is bactericidal to rapidly-dividing mycobacteria, but is bacteriostatic if the mycobacterium is slow-growing.; Isoniazid is a prodrug and must be activated by bacterial catalase. It is activated by catalase-peroxidase enzyme KatG which couples the isonicotinic acyl with NADH to form isonicotinic acyl-NADH complex. This complex binds tightly to ketoenoylreductase known as InhA, thereby blocking the natural enoyl-AcpM substrate and the action of fatty acid synthase. This process inhibits the synthesis of mycolic acid required for the mycobacterial cell wall. A range of radicals are produced by KatG activation of Isoniazid, including nitric oxide, that has also been shown to be important in the action of another antimycobacterial prodrug PA824. [HMDB] Isoniazid is only found in individuals that have used or taken this drug. It is an antibacterial agent used primarily as a tuberculostatic. It remains the treatment of choice for tuberculosis. [PubChem]Isoniazid is a prodrug and must be activated by bacterial catalase. Specficially, activation is associated with reduction of the mycobacterial ferric KatG catalase-peroxidase by hydrazine and reaction with oxygen to form an oxyferrous enzyme complex. Once activated, isoniazid inhibits the synthesis of mycoloic acids, an essential component of the bacterial cell wall. At therapeutic levels isoniazid is bacteriocidal against actively growing intracellular and extracellular Mycobacterium tuberculosis organisms. Specifically isoniazid inhibits InhA, the enoyl reductase from Mycobacterium tuberculosis, by forming a covalent adduct with the NAD cofactor. It is the INH-NAD adduct that acts as a slow, tight-binding competitive inhibitor of InhA. J - Antiinfectives for systemic use > J04 - Antimycobacterials > J04A - Drugs for treatment of tuberculosis > J04AC - Hydrazides D000963 - Antimetabolites > D000960 - Hypolipidemic Agents > D054872 - Fatty Acid Synthesis Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents C254 - Anti-Infective Agent > C52588 - Antibacterial Agent > C280 - Antitubercular Agent D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents D009676 - Noxae > D000963 - Antimetabolites KEIO_ID I066

pyrazinamide

C5H5N3O (123.0433)

J - Antiinfectives for systemic use > J04 - Antimycobacterials > J04A - Drugs for treatment of tuberculosis D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents C254 - Anti-Infective Agent > C52588 - Antibacterial Agent > C280 - Antitubercular Agent COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS KEIO_ID P098

Acridine orange

C17H19N3 (265.1579)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents D004396 - Coloring Agents > D005456 - Fluorescent Dyes D009676 - Noxae > D009153 - Mutagens

Histamine

C5H9N3 (111.0796)

An amine derived by enzymatic decarboxylation of histidine. It is a powerful stimulant of gastric secretion, a constrictor of bronchial smooth muscle, a vasodilator, and also a centrally acting neurotransmitter.; Histamine is a biogenic amine involved in local immune responses as well as regulating physiological function in the gut and acting as a neurotransmitter. Histamine triggers the inflammatory response. As part of an immune response to foreign pathogens, histamine is produced by basophils and by mast cells found in nearby connective tissues. Histamine increases the permeability of the capillaries to white blood cells and other proteins, in order to allow them to engage foreign invaders in the affected tissues. It is found in virtually all animal body cells.[citation needed]; Histamine is derived from the decarboxylation of the amino acid histidine, a reaction catalyzed by the enzyme L-histidine decarboxylase. It is a hydrophilic vasoactive amine. Histamine is an amine derived by enzymatic decarboxylation of histidine. It is a powerful stimulant of gastric secretion, a constrictor of bronchial smooth muscle, a vasodilator, and also a centrally acting neurotransmitter. Histamine can be found in Photobacterium phosphoreum and Lactobacillus (PMID:17066936). Histamine belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic group. High amounts of histamine have been found in spinach, oats and ryes. Another foods such as green beans, broccoli, and beetroots also contain histamine but in lower concentrations. Histamine has also been detected but not quantified in several different foods, such as groundcherries, carobs, bok choy, biscuits, and longans. D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D017442 - Histamine Agonists Histamine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=51-45-6 (retrieved 2024-07-03) (CAS RN: 51-45-6). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Histamine is an organic nitrogenous compound involved in local immune responses as well as regulating physiological function in the gut and acting as a neurotransmitter. Histamine is an organic nitrogenous compound involved in local immune responses as well as regulating physiological function in the gut and acting as a neurotransmitter. Histamine is an organic nitrogenous compound involved in local immune responses as well as regulating physiological function in the gut and acting as a neurotransmitter.

Deoxyguanosine

C10H13N5O4 (267.0967)

Deoxyguanosine, also known as dG, belongs to the class of organic compounds known as purine 2-deoxyribonucleosides. Purine 2-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2‚Äô. Deoxyguanosine is a nucleoside consisting of the base guanine and the sugar deoxyribose. Deoxyguanosine is one of the four deoxyribonucleosides that make up DNA. Deoxyguanosine exists in all living species, ranging from bacteria to plants to humans. Deoxyguanosine participates in a number of enzymatic reactions. In particular, deoxyguanosine can be biosynthesized from 2-deoxyguanosine 5-monophosphate through the enzyme known as cytosolic purine 5-nucleotidase. In addition, deoxyguanosine can be converted into 2-deoxyguanosine 5-monophosphate (dGMP); which is mediated by the enzyme deoxyguanosine kinase. Deoxyguanosine is involved in the rare, inherited metabolic disorder called the purine nucleoside phosphorylase deficiency (PNP deficiency). In particular PNP deficiency is characterized by elevated levels of dGTP (deoxyguanosine triphosphate). PNP accounts for approximately 4\\\\% of patients with severe combined immunodeficiency (PMID: 1931007). PNP-deficient patients suffer from recurrent infections, usually beginning in the first year of life. Two thirds of patients have evidence of neurologic disorders with spasticity, developmental delay and mental retardation. Deoxyguanosine can be converted to 8-hydroxy-deoxyguanosine (8-OHdG) due to hydroxyl radical attack at the C8 of guanine. 8-hydroxy-deoxyguanosine is a sensitive marker of the DNA damage This damage, if left unrepaired, has been proposed to contribute to mutagenicity and cancer promotion. Isolated from plants, e.g. Phaseolus vulgaris (kidney bean) COVID info from COVID-19 Disease Map KEIO_ID D057; [MS2] KO008942 KEIO_ID D057 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS 2’-Deoxyguanosine (Deoxyguanosine) is a purine nucleoside with a variety of biological activities. 2’-Deoxyguanosine can induce DNA division in mouse thymus cells. 2’-Deoxyguanosine is a potent cell division inhibitor in plant cells[1][2][3]. 2'-Deoxyguanosine (Deoxyguanosine) is deoxyguanosine.

5-Methyldeoxycytidine

C10H15N3O4 (241.1063)

5-Methyldeoxycytidine is a dinucleotide. Methylation of cytosine-guanine dinucleotide sequences (CpG dinucleotides) catalyzed by DNA methyltransferase, particularly in the 5′-promoter regions of mammalian genes, forms 5-methyldeoxycytidine (5-mdc) whose levels may regulate gene expression. Levels of 5-mdc and the expression of nm23-H1 (an anti-metastatic gene identified in and human cancer lines) are highly correlated with human hepatoma cells with different invasion activities. DNA hypermethylation is a common finding in malignant cells and has been explored as a therapeutic target for hypomethylating agents. The levels of 5-mdc in the urine of patients with breast cancer is not significantly different than controls. (PMID: 17044778, 17264127, 16799933) [HMDB] 5-Methyldeoxycytidine is a dinucleotide. Methylation of cytosine-guanine dinucleotide sequences (CpG dinucleotides) catalyzed by DNA methyltransferase, particularly in the 5′-promoter regions of mammalian genes, forms 5-methyldeoxycytidine (5-mdc) whose levels may regulate gene expression. Levels of 5-mdc and the expression of nm23-H1 (an anti-metastatic gene identified in and human cancer lines) are highly correlated with human hepatoma cells with different invasion activities. DNA hypermethylation is a common finding in malignant cells and has been explored as a therapeutic target for hypomethylating agents. The levels of 5-mdc in the urine of patients with breast cancer is not significantly different than controls. (PMID: 17044778, 17264127, 16799933). 5-Methyl-2'-deoxycytidine in single-stranded DNA can act in cis to signal de novo DNA methylation[1][2]. 5-Methyl-2'-deoxycytidine in single-stranded DNA can act in cis to signal de novo DNA methylation[1][2].

Terephthalic acid

C8H6O4 (166.0266)

Terephthalic acid is a benzenedicarboxylic acid carrying carboxy groups at positions 1 and 4. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and isophthalic acids. It is a conjugate acid of a terephthalate(1-). Terephthalic acid is one isomer of the three phthalic acids. It finds important use as a commodity chemical, principally as a starting compound for the manufacture of polyester (specifically PET), used in clothing and to make plastic bottles. It is also known as 1,4-benzenedicarboxylic acid, and it has the chemical formula C6H4(COOH)2. Terephthalic acid is one isomer of the three phthalic acids. It finds important use as a commodity chemical, principally as a starting compound for the manufacture of polyester (specifically PET), used in clothing and to make plastic bottles. It is also known as 1,4-benzenedicarboxylic acid, and it has the chemical formula C6H4(COOH)2. -- Wikipedia [HMDB] CONFIDENCE standard compound; INTERNAL_ID 889; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3335; ORIGINAL_PRECURSOR_SCAN_NO 3333 CONFIDENCE standard compound; INTERNAL_ID 889; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3324; ORIGINAL_PRECURSOR_SCAN_NO 3322 CONFIDENCE standard compound; INTERNAL_ID 889; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3316; ORIGINAL_PRECURSOR_SCAN_NO 3314 CONFIDENCE standard compound; INTERNAL_ID 889; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3300; ORIGINAL_PRECURSOR_SCAN_NO 3298 CONFIDENCE standard compound; INTERNAL_ID 889; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3319; ORIGINAL_PRECURSOR_SCAN_NO 3316 D000975 - Antioxidants > D016166 - Free Radical Scavengers D020011 - Protective Agents > D000975 - Antioxidants KEIO_ID T100 Terephthalic acid is one isomer of the three phthalic, a precursor to the polyester PET, used to make clothing and plastic bottles. Terephthalic acid is one isomer of the three phthalic, a precursor to the polyester PET, used to make clothing and plastic bottles.

Chlorzoxazone

C7H4ClNO2 (168.9931)

A centrally acting central muscle relaxant with sedative properties. It is claimed to inhibit muscle spasm by exerting an effect primarily at the level of the spinal cord and subcortical areas of the brain. (From Martindale, The Extra Pharmacopoea, 30th ed, p1202) M - Musculo-skeletal system > M03 - Muscle relaxants > M03B - Muscle relaxants, centrally acting agents > M03BB - Oxazol, thiazine, and triazine derivatives D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant D002491 - Central Nervous System Agents COVID info from PDB, Protein Data Bank Corona-virus KEIO_ID C042 Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Phenylbutazone

C19H20N2O2 (308.1525)

A drug that has anti-inflammatory, antipyretic, and analgesic activities. It is especially effective in the treatment of ankylosing spondylitis. It also is useful in rheumatoid arthritis and Reiter's syndrome (investigational indication). Although phenylbutazone is effective in gouty arthritis, risk/benefit considerations indicate that this drug should not be employed for this disease. (From AMA Drug Evaluations Annual, 1994, p1822) M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AA - Butylpyrazolidines C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics CONFIDENCE standard compound; EAWAG_UCHEM_ID 3615 EAWAG_UCHEM_ID 3615; CONFIDENCE standard compound CONFIDENCE standard compound; INTERNAL_ID 1158 D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents

Bioallethrin

C19H26O3 (302.1882)

D010575 - Pesticides > D007306 - Insecticides > D000487 - Allethrins D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins D016573 - Agrochemicals

Amodiaquine

C20H22ClN3O (355.1451)

Amodiaquine is only found in individuals that have used or taken this drug. It is a 4-aminoquinoquinoline compound with anti-inflammatory properties. [PubChem]The mechanism of plasmodicidal action of amodiaquine is not completely certain. Like other quinoline derivatives, it is thought to inhibit heme polymerase activity. This results in accumulation of free heme, which is toxic to the parasites. The drug binds the free heme preventing the parasite from converting it to a form less toxic. This drug-heme complex is toxic and disrupts membrane function. P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01B - Antimalarials > P01BA - Aminoquinolines D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent

Beclometasone

C22H29ClO5 (408.1703)

A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07E - Intestinal antiinflammatory agents > A07EA - Corticosteroids acting locally R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03B - Other drugs for obstructive airway diseases, inhalants > R03BA - Glucocorticoids D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07A - Corticosteroids, plain > D07AC - Corticosteroids, potent (group iii) R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AD - Corticosteroids D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents D000893 - Anti-Inflammatory Agents

Benazepril

C24H28N2O5 (424.1998)

Benazepril, brand name Lotensin, is a medication used to treat high blood pressure (hypertension), congestive heart failure, and chronic renal failure. Upon cleavage of its ester group by the liver, benazepril is converted into its active form benazeprilat, a non-sulfhydryl angiotensin-converting enzyme (ACE) inhibitor. C - Cardiovascular system > C09 - Agents acting on the renin-angiotensin system > C09A - Ace inhibitors, plain > C09AA - Ace inhibitors, plain D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D000806 - Angiotensin-Converting Enzyme Inhibitors C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent C471 - Enzyme Inhibitor > C783 - Protease Inhibitor > C247 - ACE Inhibitor D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents

Bisoprolol

C18H31NO4 (325.2253)

Bisoprolol is a cardioselective β1-adrenergic blocking agent used for secondary prevention of myocardial infarction (MI), heart failure, angina pectoris and mild to moderate hypertension. Bisoprolol is structurally similar to metoprolol, acebutolol and atenolol in that it has two substituents in the para position of the benzene ring. The β1-selectivity of these agents is thought to be due in part to the large substituents in the para position. At lower doses (less than 20 mg daily), bisoprolol selectively blocks cardiac β1-adrenergic receptors with little activity against β2-adrenergic receptors of the lungs and vascular smooth muscle. Receptor selectivity decreases with daily doses of 20 mg or greater. Unlike propranolol and pindolol, bisoprolol does not exhibit membrane-stabilizing or sympathomimetic activity. Bisoprolol possesses a single chiral centre and is administered as a racemic mixture. Only l-bisoprolol exhibits significant β-blocking activity. C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AB - Beta blocking agents, selective C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3013 CONFIDENCE standard compound; INTERNAL_ID 8595 CONFIDENCE standard compound; INTERNAL_ID 2677

Propoxyphene

C22H29NO2 (339.2198)

Propoxyphene is only found in individuals that have used or taken this drug. It is a narcotic analgesic structurally related to methadone. Only the dextro-isomer has an analgesic effect; the levo-isomer appears to exert an antitussive effect. [PubChem]Propoxyphene acts as a weak agonist at OP1, OP2, and OP3 opiate receptors within the central nervous system (CNS). Propoxyphene primarily affects OP3 receptors, which are coupled with G-protein receptors and function as modulators, both positive and negative, of synaptic transmission via G-proteins that activate effector proteins. Binding of the opiate stimulates the exchange of GTP for GDP on the G-protein complex. As the effector system is adenylate cyclase and cAMP located at the inner surface of the plasma membrane, opioids decrease intracellular cAMP by inhibiting adenylate cyclase. Subsequently, the release of nociceptive neurotransmitters such as substance P, GABA, dopamine, acetylcholine, and noradrenaline is inhibited. Opioids such as propoxyphene also inhibit the release of vasopressin, somatostatin, insulin, and glucagon. Opioids close N-type voltage-operated calcium channels (OP2-receptor agonist) and open calcium-dependent inwardly rectifying potassium channels (OP3 and OP1 receptor agonist). This results in hyperpolarization and reduced neuronal excitability. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AC - Diphenylpropylamine derivatives D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent D002491 - Central Nervous System Agents > D000700 - Analgesics

Etoricoxib

C18H15ClN2O2S (358.0543)

Etoricoxib is a new COX-2 selective inhibitor. Current therapeutic indications are: treatment of rheumatoid arthritis, osteoarthritis, ankylosing spondylitis, chronic low back pain, acute pain and gout. Like any other COX-2 selective inhibitor, Etoricoxib selectively inhibits isoform 2 of cyclo-oxigenase enzyme (COX-2). This reduces the generation of prostaglandins (PGs) from arachidonic acid. M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AH - Coxibs D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D004791 - Enzyme Inhibitors > D016861 - Cyclooxygenase Inhibitors > D052246 - Cyclooxygenase 2 Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents

Thiamcol

C12H15Cl2NO5S (355.0048)

J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01B - Amphenicols > J01BA - Amphenicols D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C254 - Anti-Infective Agent > C258 - Antibiotic C784 - Protein Synthesis Inhibitor

Formoterol

C19H24N2O4 (344.1736)

Formoterol is a long-acting (12 hours) beta2-agonist used in the management of asthma and/or chronic obstructive pulmonary disease (COPD). Inhaled formoterol works like other beta2-agonists, causing bronchodilatation through relaxation of the smooth muscle in the airway so as to treat the exacerbation of asthma. R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03C - Adrenergics for systemic use > R03CC - Selective beta-2-adrenoreceptor agonists R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03A - Adrenergics, inhalants > R03AC - Selective beta-2-adrenoreceptor agonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Glimepiride

C24H34N4O5S (490.225)

Glimepiride is only found in individuals that have used or taken this drug. It is the first III generation sulphonyl urea it is a very potent sulphonyl urea with long duration of action.The mechanism of action of glimepiride in lowering blood glucose appears to be dependent on stimulating the release of insulin from functioning pancreatic beta cells, and increasing sensitivity of peripheral tissues to insulin. Glimepiride likely binds to ATP-sensitive potassium channel receptors on the pancreatic cell surface, reducing potassium conductance and causing depolarization of the membrane. Membrane depolarization stimulates calcium ion influx through voltage-sensitive calcium channels. This increase in intracellular calcium ion concentration induces the secretion of insulin. A - Alimentary tract and metabolism > A10 - Drugs used in diabetes > A10B - Blood glucose lowering drugs, excl. insulins > A10BB - Sulfonylureas C78276 - Agent Affecting Digestive System or Metabolism > C29711 - Anti-diabetic Agent > C97936 - Sulfonylurea Antidiabetic Agent D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D007004 - Hypoglycemic Agents

Salmeterol

C25H37NO4 (415.2722)

Salmeterol is only found in individuals that have used or taken this drug. It is a long-acting beta2-adrenergic receptor agonist drug that is currently prescribed for the treatment of asthma and chronic obstructive pulmonary disease COPD. Salmeterols long, lipophilic side chain binds to exosites near beta(2)-receptors in the lungs and on bronchiolar smooth muscle, allowing the active portion of the molecule to remain at the receptor site, continually binding and releasing. Beta(2)-receptor stimulation in the lung causes relaxation of bronchial smooth muscle, bronchodilation, and increased bronchial airflow. R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03A - Adrenergics, inhalants > R03AC - Selective beta-2-adrenoreceptor agonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C319 - Bronchodilator D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents Salmeterol (GR33343X) is a potent and selective human β2 adrenoceptor agonist. Salmeterol shows potent stimulation of cAMP accumulation in CHO cells expressing human β2, β1 and β3 adrenoceptors with pEC50s of 9.6, 6.1, and 5.9, respectively[1].

Monocrotaline

C16H23NO6 (325.1525)

Hepatotoxin. Causative agent of much seneciosis, e.g. accidental poisoning by S. by weed residues in bread, and characterised by venoocculosive disease Hepatotoxin. Causative agent of much seneciosis, e.g. accidental poisoning by S. by weed residues in bread, and characterised by venoocculosive diseas CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2249 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 131 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 121 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 151 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 141 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 111 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 161 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 171 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 101 Monocrotaline is an 11-membered macrocyclic pyrrolizidine alkaloid. Monocrotaline inhibits OCT-1 and OCT-2 with IC50s of 36.8 μM and 1.8 mM, respectively. Monocrotaline has antitumor activity and is cytotoxic to hepatocellular carcinoma cells. Monocrotaline is used to induce a model of pulmonary hypertension in rodents. [2][6][8]. Monocrotaline is an 11-membered macrocyclic pyrrolizidine alkaloid. Monocrotaline inhibits OCT-1 and OCT-2 with IC50s of 36.8 μM and 1.8 mM, respectively. Monocrotaline has antitumor activity and is cytotoxic to hepatocellular carcinoma cells. Monocrotaline is used to induce a model of pulmonary hypertension in rodents. [2][6][8].

Niflumic Acid

C13H9F3N2O2 (282.0616)

Niflumic Acid is only found in individuals that have used or taken this drug. It is an analgesic and anti-inflammatory agent used in the treatment of rheumatoid arthritis. [PubChem]Niflumic acid is able to inhibit both phospholipase A2 as well as COX-2, thereby acting as an antiinflamatory and pain reduction agent. M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics CONFIDENCE standard compound; EAWAG_UCHEM_ID 3691 CONFIDENCE standard compound; INTERNAL_ID 1154 D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors

Trichlormethiazide

C8H8Cl3N3O4S2 (378.9022)

Trichlormethiazide is only found in individuals that have used or taken this drug. It is a thiazide diuretic with properties similar to those of hydrochlorothiazide. (From Martindale, The Extra Pharmacopoeia, 30th ed, p830)Trichlormethiazide appears to block the active reabsorption of chloride and possibly sodium in the ascending loop of Henle, altering electrolyte transfer in the proximal tubule. This results in excretion of sodium, chloride, and water and, hence, diuresis. As a diuretic, Trichloromethiazide inhibits active chloride reabsorption at the early distal tubule via the Na-Cl cotransporter, resulting in an increase in the excretion of sodium, chloride, and water. Thiazides like Trichloromethiazide also inhibit sodium ion transport across the renal tubular epithelium through binding to the thiazide sensitive sodium-chloride transporter. This results in an increase in potassium excretion via the sodium-potassium exchange mechanism. The antihypertensive mechanism of Trichloromethiazide is less well understood although it may be mediated through its action on carbonic anhydrases in the smooth muscle or through its action on the large-conductance calcium-activated potassium (KCa) channel, also found in the smooth muscle. C - Cardiovascular system > C03 - Diuretics > C03A - Low-ceiling diuretics, thiazides > C03AA - Thiazides, plain D045283 - Natriuretic Agents > D004232 - Diuretics > D049993 - Sodium Chloride Symporter Inhibitors C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49185 - Thiazide Diuretic D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D049990 - Membrane Transport Modulators

Dichlorphenamide

C6H6Cl2N2O4S2 (303.9146)

Dichlorphenamide is only found in individuals that have used or taken this drug. It is a carbonic anhydrase inhibitor that is used in the treatment of glaucoma. [PubChem]Carbonic anhydrase inhibitors reduce intraocular pressure by partially suppressing the secretion of aqueous humor (inflow), although the mechanism by which they do this is not fully understood. Evidence suggests that HCO^3- ions are produced in the ciliary body by hydration of carbon dioxide under the influence of carbonic anhydrase and diffuse into the posterior chamber which contains more Na⁺ and HCO^3- ions than does plasma and consequently is hypertonic. Water is then attracted to the posterior chamber by osmosis, resulting in a drop in pressure. S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01EC - Carbonic anhydrase inhibitors C78272 - Agent Affecting Nervous System > C47796 - Cholinergic Agonist D004791 - Enzyme Inhibitors > D002257 - Carbonic Anhydrase Inhibitors C471 - Enzyme Inhibitor > C29577 - Carbonic Anhydrase Inhibitor

1-Naphthol

C10H8O (144.0575)

1-Naphthol, or ?-naphthol, is a colorless crystalline solid with the formula C10H7OH. It is an isomer of 2-naphthol differing by the location of the hydroxyl group on naphthalene. The naphthols are naphthalene homologues of phenol, with the hydroxyl group being more reactive than in the phenols. Both isomers are soluble in simple alcohols, ethers, and chloroform. They can be used in the production of dyes and in organic synthesis.; 1-naphthol (1N) is a metabolite of carbaryl and naphthalene that is an intermediate in Metabolism of xenobiotics by cytochrome P450. It is generated by spontaneous reaction from (1R,2S)-Naphthalene epoxide then is it converted to 1,4-Dihydroxynaphthalene. Although 1-Naphthol is not persistent in the body, a single urine sample may adequately predict exposure over several months to chlorpyrifos, which is a broad-spectrum organophosphate insecticide. In adult men, TCPY and 1N were associated with reduced testosterone levels (PMID: 16357596, 15579421). Naphthalen-1-ol is found in black walnut. 1-naphthol (1N) is a metabolite of carbaryl and naphthalene that is an intermediate in Metabolism of xenobiotics by cytochrome P450. It is generated by spontaneous reaction from (1R,2S)-Naphthalene epoxide then is it converted to 1,4-Dihydroxynaphthalene. Although 1-Naphthol is not persistent in the body, a single urine sample may adequately predict exposure over several months to chlorpyrifos, which is a broad-spectrum organophosphate insecticide. In adult men, TCPY and 1N were associated with reduced testosterone levels (PMID:16357596, 15579421). CONFIDENCE standard compound; INTERNAL_ID 1136; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8253; ORIGINAL_PRECURSOR_SCAN_NO 8251 CONFIDENCE standard compound; INTERNAL_ID 1136; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9487; ORIGINAL_PRECURSOR_SCAN_NO 9486 CONFIDENCE standard compound; INTERNAL_ID 1136; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8287; ORIGINAL_PRECURSOR_SCAN_NO 8285 ORIGINAL_PRECURSOR_SCAN_NO 9486; CONFIDENCE standard compound; INTERNAL_ID 1136; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9487 CONFIDENCE standard compound; INTERNAL_ID 1136; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4807; ORIGINAL_PRECURSOR_SCAN_NO 4806 CONFIDENCE standard compound; INTERNAL_ID 1136; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4732; ORIGINAL_PRECURSOR_SCAN_NO 4731 CONFIDENCE standard compound; INTERNAL_ID 1136; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9506; ORIGINAL_PRECURSOR_SCAN_NO 9505 CONFIDENCE standard compound; INTERNAL_ID 1136; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4804; ORIGINAL_PRECURSOR_SCAN_NO 4799 CONFIDENCE standard compound; INTERNAL_ID 1136; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4717; ORIGINAL_PRECURSOR_SCAN_NO 4715 CONFIDENCE standard compound; INTERNAL_ID 1136; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8261; ORIGINAL_PRECURSOR_SCAN_NO 8259 CONFIDENCE standard compound; INTERNAL_ID 1136; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4771; ORIGINAL_PRECURSOR_SCAN_NO 4767 CONFIDENCE standard compound; INTERNAL_ID 1136; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8267; ORIGINAL_PRECURSOR_SCAN_NO 8265 CONFIDENCE standard compound; INTERNAL_ID 1136; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4779; ORIGINAL_PRECURSOR_SCAN_NO 4777 CONFIDENCE standard compound; INTERNAL_ID 46 1-naphthol is an excited state proton transfer (ESPT) fluorescent molecular probe. 1-naphthol is an excited state proton transfer (ESPT) fluorescent molecular probe.

Fluorouracil

C4H3FN2O2 (130.0179)

Fluorouracil is only found in individuals that have used or taken this drug. It is a pyrimidine analog that is an antineoplastic antimetabolite. It interferes with DNA synthesis by blocking the thymidylate synthetase conversion of deoxyuridylic acid to thymidylic acid. [PubChem]The precise mechanism of action has not been fully determined, but the main mechanism of fluorouracil is thought to be the binding of the deoxyribonucleotide of the drug (FdUMP) and the folate cofactor, N5–10-methylenetetrahydrofolate, to thymidylate synthase (TS) to form a covalently bound ternary complex. This results in the inhibition of the formation of thymidylate from uracil, which leads to the inhibition of DNA and RNA synthesis and cell death. Fluorouracil can also be incorporated into RNA in place of uridine triphosphate (UTP), producing a fraudulent RNA and interfering with RNA processing and protein synthesis. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BC - Pyrimidine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents C471 - Enzyme Inhibitor > C2021 - Thymidylate Synthase Inhibitor CONFIDENCE standard compound; EAWAG_UCHEM_ID 2566 D009676 - Noxae > D000963 - Antimetabolites D000970 - Antineoplastic Agents 5-Fluorouracil (5-FU) is an analogue of uracil and a potent antitumor agent. 5-Fluorouracil affects pyrimidine synthesis by inhibiting thymidylate synthetase thus depleting intracellular dTTP pools. 5-Fluorouracil induces apoptosis and can be used as a chemical sensitizer[1][2]. 5-Fluorouracil also inhibits HIV[3].

Ethambutol

C10H24N2O2 (204.1838)

An antitubercular agent that inhibits the transfer of mycolic acids into the cell wall of the tubercle bacillus. It may also inhibit the synthesis of spermidine in mycobacteria. The action is usually bactericidal, and the drug can penetrate human cell membranes to exert its lethal effect. (From Smith and Reynard, Textbook of Pharmacology, 1992, p863) J - Antiinfectives for systemic use > J04 - Antimycobacterials > J04A - Drugs for treatment of tuberculosis D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents C254 - Anti-Infective Agent > C52588 - Antibacterial Agent > C280 - Antitubercular Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 2782

Ifosfamide

C7H15Cl2N2O2P (260.0248)

Ifosfamide is only found in individuals that have used or taken this drug. It is a positional isomer of cyclophosphamide which is active as an alkylating agent and an immunosuppressive agent. [PubChem]The exact mechanism of ifosfamide has not been determined, but appears to be similar to other alkylating agents. Ifosfamide requires biotransformation in the liver by mixed-function oxidases (cytochrome P450 system) before it becomes active. After metabolic activation, active metabolites of ifosfamide alkylate or bind with many intracellular molecular structures, including nucleic acids. The cytotoxic action is primarily through the alkylation of DNA, done by attaching the N-7 position of guanine to its reactive electrophilic groups. The formation of inter and intra strand cross-links in the DNA results in cell death. CONFIDENCE standard compound; INTERNAL_ID 895; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7346; ORIGINAL_PRECURSOR_SCAN_NO 7344 CONFIDENCE standard compound; INTERNAL_ID 895; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7289; ORIGINAL_PRECURSOR_SCAN_NO 7287 CONFIDENCE standard compound; INTERNAL_ID 895; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7327; ORIGINAL_PRECURSOR_SCAN_NO 7323 CONFIDENCE standard compound; INTERNAL_ID 895; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7274; ORIGINAL_PRECURSOR_SCAN_NO 7272 CONFIDENCE standard compound; INTERNAL_ID 895; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7310; ORIGINAL_PRECURSOR_SCAN_NO 7308 CONFIDENCE standard compound; INTERNAL_ID 895; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7330; ORIGINAL_PRECURSOR_SCAN_NO 7329 L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AA - Nitrogen mustard analogues D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 2683 CONFIDENCE standard compound; INTERNAL_ID 2723 D009676 - Noxae > D000477 - Alkylating Agents

4,4'-Diphenylmethane diisocyanate

C15H10N2O2 (250.0742)

COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

2-AMINOANTHRAQUINONE

C14H9NO2 (223.0633)

CONFIDENCE standard compound; INTERNAL_ID 633; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7954; ORIGINAL_PRECURSOR_SCAN_NO 7950 CONFIDENCE standard compound; INTERNAL_ID 633; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7992; ORIGINAL_PRECURSOR_SCAN_NO 7987 CONFIDENCE standard compound; INTERNAL_ID 633; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8048; ORIGINAL_PRECURSOR_SCAN_NO 8046 CONFIDENCE standard compound; INTERNAL_ID 633; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8029; ORIGINAL_PRECURSOR_SCAN_NO 8026 CONFIDENCE standard compound; INTERNAL_ID 633; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7993; ORIGINAL_PRECURSOR_SCAN_NO 7988 CONFIDENCE standard compound; INTERNAL_ID 633; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8037; ORIGINAL_PRECURSOR_SCAN_NO 8033

Benzidine

C12H12N2 (184.1)

Benzidine is prepared in a two step process from nitrobenzene. First, the nitrobenzene is converted to 1,2-diphenylhydrazine, usually using iron powder as the reducing agent. Treatment of this hydrazine with mineral acids induces a rearrangement reaction to 4,4-benzidine. Smaller amounts of other isomers are also formed. The benzidine rearrangement, which proceeds intramolecularly, is a classic mechanistic puzzle in organic chemistry. Benzidine, the trivial name for 4,4-diaminobiphenyl, is the solid organic compound with the formula (C6H4NH2)2. This aromatic amine is a component of a test for cyanide and also in the production of dyes. Benzidine has been linked to bladder and pancreatic cancer. Since August 2010 benzidine dyes are included in the EPAs List of Chemicals of Concern.

Fluocinonide

C26H32F2O7 (494.2116)

Fluocinonide is only found in individuals that have used or taken this drug. It is a topical glucocorticoid used in the treatment of eczema. [PubChem]Fluocinonide is a potent glucocorticoid steroid used topically as anti-inflammatory agent for the treatment of skin disorders such as eczema. It relieves itching, redness, dryness, crusting, scaling, inflammation, and discomfort. Fluocinonide binds to the cytosolic glucocorticoid receptor. After binding the receptor the newly formed receptor-ligand complex translocates itself into the cell nucleus, where it binds to many glucocorticoid response elements (GRE) in the promoter region of the target genes. The DNA bound receptor then interacts with basic transcription factors, causing the increase in expression of specific target genes. The anti-inflammatory actions of corticosteroids are thought to involve lipocortins, phospholipase A2 inhibitory proteins which, through inhibition arachidonic acid, control the biosynthesis of prostaglandins and leukotrienes. Specifically glucocorticoids induce lipocortin-1 (annexin-1) synthesis, which then binds to cell membranes preventing the phospholipase A2 from coming into contact with its substrate arachidonic acid. This leads to diminished eicosanoid production. Cyclooxygenase (both COX-1 and COX-2) expression is also suppressed, potentiating the effect. In another words, the two main products in inflammation Prostaglandins and Leukotrienes are inhibited by the action of Glucocorticoids. Glucocorticoids also stimulate the lipocortin-1 escaping to the extracellular space, where it binds to the leukocyte membrane receptors and inhibits various inflammatory events: epithelial adhesion, emigration, chemotaxis, phagocytosis, respiratory burst and the release of various inflammatory mediators (lysosomal enzymes, cytokines, tissue plasminogen activator, chemokines etc.) from neutrophils, macrophages and mastocytes. Additionally the immune system is suppressed by corticosteroids due to a decrease in the function of the lymphatic system, a reduction in immunoglobulin and complement concentrations, the precipitation of lymphocytopenia, and interference with antigen-antibody binding. Like other glucocorticoid agents Fluocinolone acetonide acts as a physiological antagonist to insulin by decreasing glycogenesis (formation of glycogen). It also promotes the breakdown of lipids (lipolysis), and proteins, leading to the mobilization of extrahepatic amino acids and ketone bodies. This leads to increased circulating glucose concentrations (in the blood). There is also decreased glycogen formation in the liver. C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AA - Corticosteroids D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07A - Corticosteroids, plain > D07AC - Corticosteroids, potent (group iii) D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents D018926 - Anti-Allergic Agents

Indolin-2-one

C8H7NO (133.0528)

1,3-Dihydro-(2H)-indol-2-one, also known as 2-oxindole or 2-indolinone, belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. CONFIDENCE standard compound; INTERNAL_ID 2508 COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Oxindole (Indolin-2-one) is an aromatic heterocyclic building block. 2-indolinone derivatives have become lead compounds in the research of kinase inhibitors. Oxindole (Indolin-2-one) is an aromatic heterocyclic building block. 2-indolinone derivatives have become lead compounds in the research of kinase inhibitors.

Chlorothiazide

C7H6ClN3O4S2 (294.9488)

Chlorothiazide is only found in individuals that have used or taken this drug. It is a thiazide diuretic with actions and uses similar to those of hydrochlorothiazide. (From Martindale, The Extra Pharmacopoeia, 30th ed, p812)As a diuretic, chlorothiazide inhibits active chloride reabsorption at the early distal tubule via the Na-Cl cotransporter, resulting in an increase in the excretion of sodium, chloride, and water. Thiazides like chlorothiazide also inhibit sodium ion transport across the renal tubular epithelium through binding to the thiazide sensitive sodium-chloride transporter. This results in an increase in potassium excretion via the sodium-potassium exchange mechanism. The antihypertensive mechanism of chlorothiazide is less well understood although it may be mediated through its action on carbonic anhydrases in the smooth muscle or through its action on the large-conductance calcium-activated potassium (KCa) channel, also found in the smooth muscle. C - Cardiovascular system > C03 - Diuretics > C03A - Low-ceiling diuretics, thiazides > C03AA - Thiazides, plain D045283 - Natriuretic Agents > D004232 - Diuretics > D049993 - Sodium Chloride Symporter Inhibitors C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49185 - Thiazide Diuretic D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3256 D049990 - Membrane Transport Modulators

Perindopril

C19H32N2O5 (368.2311)

Perindopril is a nonsulfhydryl prodrug that belongs to the angiotensin-converting enzyme (ACE) inhibitor class of medications. It is rapidly metabolized in the liver to perindoprilat, its active metabolite, following oral administration. Perindoprilat is a potent, competitive inhibitor of ACE, the enzyme responsible for the conversion of angiotensin I (ATI) to angiotensin II (ATII). ATII regulates blood pressure and is a key component of the renin-angiotensin-aldosterone system (RAAS). Perindopril may be used to treat mild to moderate essential hypertension, mild to moderate congestive heart failure, and to reduce the cardiovascular risk of individuals with hypertension or post-myocardial infarction and stable coronary disease. C - Cardiovascular system > C09 - Agents acting on the renin-angiotensin system > C09A - Ace inhibitors, plain > C09AA - Ace inhibitors, plain D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D000806 - Angiotensin-Converting Enzyme Inhibitors C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent C471 - Enzyme Inhibitor > C783 - Protease Inhibitor > C247 - ACE Inhibitor D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents Perindopril (S-9490) is an orally available, long-acting angiotensin-converting enzyme (ACE) inhibitor. Perindopril inhibits inflammatory cell influx and intimal thickening, preserving elastin on the inside of the aorta. Perindopril effectively inhibits experimental abdominal aortic aneurysm (AAA) formation in a rat model and reduces pulmonary vasoconstriction in rats with pulmonary hypertension[1][2][3][4].

Tamsulosin

C20H28N2O5S (408.1719)

Tamsulosin is a selective antagonist at alpha-1A and alpha-1B-adrenoceptors in the prostate, prostatic capsule, prostatic urethra, and bladder neck. At least three discrete alpha1-adrenoceptor subtypes have been identified: alpha-1A, alpha-1B and alpha-1D; their distribution differs between human organs and tissue. Approximately 70\\\% of the alpha1-receptors in human prostate are of the alpha-1A subtype. Blockage of these receptors causes relaxation of smooth muscles in the bladder neck and prostate. G - Genito urinary system and sex hormones > G04 - Urologicals > G04C - Drugs used in benign prostatic hypertrophy > G04CA - Alpha-adrenoreceptor antagonists C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D000089162 - Genitourinary Agents > D064804 - Urological Agents Tamsulosin ((R)-(-)-YM12617 free base) is an inhibitor of α1-adrenergic receptor. Tamsulosin is used for the research of prostatic hyperplasia. Tamsulosin attenuates abdominal aortic aneurysm growth in animal models[1].

Salinomycin

C42H70O11 (750.4918)

D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C254 - Anti-Infective Agent > C258 - Antibiotic Same as: D08502

oxybenzone

C14H12O3 (228.0786)

D020011 - Protective Agents > D011837 - Radiation-Protective Agents > D013473 - Sunscreening Agents C1892 - Chemopreventive Agent > C851 - Sunscreen D003879 - Dermatologic Agents D003358 - Cosmetics Same as: D05309 CONFIDENCE standard compound; INTERNAL_ID 754; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4381; ORIGINAL_PRECURSOR_SCAN_NO 4379 CONFIDENCE standard compound; INTERNAL_ID 754; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4375; ORIGINAL_PRECURSOR_SCAN_NO 4373 CONFIDENCE standard compound; INTERNAL_ID 754; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4383; ORIGINAL_PRECURSOR_SCAN_NO 4379 CONFIDENCE standard compound; INTERNAL_ID 754; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4381; ORIGINAL_PRECURSOR_SCAN_NO 4376 CONFIDENCE standard compound; INTERNAL_ID 754; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4396; ORIGINAL_PRECURSOR_SCAN_NO 4394 CONFIDENCE standard compound; INTERNAL_ID 754; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4398; ORIGINAL_PRECURSOR_SCAN_NO 4397 CONFIDENCE standard compound; INTERNAL_ID 754; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9607; ORIGINAL_PRECURSOR_SCAN_NO 9606 CONFIDENCE standard compound; INTERNAL_ID 754; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9642; ORIGINAL_PRECURSOR_SCAN_NO 9638 CONFIDENCE standard compound; INTERNAL_ID 754; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9614; ORIGINAL_PRECURSOR_SCAN_NO 9611 CONFIDENCE standard compound; INTERNAL_ID 754; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9638; ORIGINAL_PRECURSOR_SCAN_NO 9635 CONFIDENCE standard compound; INTERNAL_ID 754; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9643; ORIGINAL_PRECURSOR_SCAN_NO 9641 CONFIDENCE standard compound; INTERNAL_ID 754; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9646; ORIGINAL_PRECURSOR_SCAN_NO 9641 CONFIDENCE standard compound; INTERNAL_ID 2758 CONFIDENCE standard compound; INTERNAL_ID 8629 CONFIDENCE standard compound; INTERNAL_ID 8143 CONFIDENCE standard compound; EAWAG_UCHEM_ID 230

Aloeemodin

C15H10O5 (270.0528)

Aloe emodin is a dihydroxyanthraquinone that is chrysazin carrying a hydroxymethyl group at position 3. It has been isolated from plant species of the genus Aloe. It has a role as an antineoplastic agent and a plant metabolite. It is a dihydroxyanthraquinone and an aromatic primary alcohol. It is functionally related to a chrysazin. Aloe-emodin is a natural product found in Rhamnus davurica, Aloe succotrina, and other organisms with data available. See also: Frangula purshiana Bark (part of). Aloeemodin is found in green vegetables. Aloeemodin is found in aloes, also bark of cascara sagrada Rhamnus purshiana, Chinese rhubarb Rheum palmatum and Rheum undulatum (rhubarb).Aloe emodin is an anthraquinone present in aloe latex, an exudate from the aloe plant. It has a strong stimulant-laxative action. (Wikipedia A dihydroxyanthraquinone that is chrysazin carrying a hydroxymethyl group at position 3. It has been isolated from plant species of the genus Aloe. CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5097; ORIGINAL_PRECURSOR_SCAN_NO 5094 CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8556; ORIGINAL_PRECURSOR_SCAN_NO 8554 CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8561; ORIGINAL_PRECURSOR_SCAN_NO 8559 CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8572; ORIGINAL_PRECURSOR_SCAN_NO 8570 CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5090; ORIGINAL_PRECURSOR_SCAN_NO 5089 CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5096; ORIGINAL_PRECURSOR_SCAN_NO 5093 CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5085; ORIGINAL_PRECURSOR_SCAN_NO 5082 CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8558; ORIGINAL_PRECURSOR_SCAN_NO 8556 CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8554; ORIGINAL_PRECURSOR_SCAN_NO 8550 CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5082; ORIGINAL_PRECURSOR_SCAN_NO 5079 CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5104; ORIGINAL_PRECURSOR_SCAN_NO 5099 CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8540; ORIGINAL_PRECURSOR_SCAN_NO 8539 Aloe emodin is a hydroxyanthraquinone extracted from aloe leaves and has been shown to have anti-tumor activity in vitro and in vivo. Aloe emodin is a hydroxyanthraquinone extracted from aloe leaves and has been shown to have anti-tumor activity in vitro and in vivo.

Rabeprazole

C18H21N3O3S (359.1304)

Rabeprazole is a proton pump inhibitor sold (as its sodium salt) under the brand names Aciphex and Pariet (distributed by Janssen-Cilag); Rabeprazole is a proton pump inhibitor sold (as its sodium salt) and it is used in the treatment of gastric ulcers and GERD (or heartburn). It is taken once a day along with a full glass of water (preferable 30 min before breakfast). [HMDB] Rabeprazole is a proton pump inhibitor sold (as its sodium salt) under the brand names Aciphex and Pariet (distributed by Janssen-Cilag); Rabeprazole is a proton pump inhibitor sold (as its sodium salt) and it is used in the treatment of gastric ulcers and GERD (or heartburn). It is taken once a day along with a full glass of water (preferable 30 min before breakfast). A - Alimentary tract and metabolism > A02 - Drugs for acid related disorders > A02B - Drugs for peptic ulcer and gastro-oesophageal reflux disease (gord) > A02BC - Proton pump inhibitors C78276 - Agent Affecting Digestive System or Metabolism > C29701 - Anti-ulcer Agent > C29723 - Proton Pump Inhibitor D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents D004791 - Enzyme Inhibitors > D054328 - Proton Pump Inhibitors

Cyclosporine

C62H111N11O12 (1201.8413)

D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents > D003524 - Cyclosporins D004791 - Enzyme Inhibitors > D065095 - Calcineurin Inhibitors D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D018501 - Antirheumatic Agents D003879 - Dermatologic Agents Cyclosporin A (Cyclosporine A) is an immunosuppressant which binds to the cyclophilin and inhibits phosphatase activity of protein phosphatase 2B (PP2B/calcineurin) with an IC50 of 5 nM[3]. Cyclosporin A also inhibits CD11a/CD18 adhesion[8].

Daunorubicin

C27H29NO10 (527.1791)

Daunorubicin is only found in individuals that have used or taken this drug. It is a very toxic anthracycline aminoglycoside antineoplastic isolated from Streptomyces peucetius and others, used in treatment of leukemia and other neoplasms. [PubChem]Daunorubicin has antimitotic and cytotoxic activity through a number of proposed mechanisms of action: Daunorubicin forms complexes with DNA by intercalation between base pairs, and it inhibits topoisomerase II activity by stabilizing the DNA-topoisomerase II complex, preventing the religation portion of the ligation-religation reaction that topoisomerase II catalyzes. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01D - Cytotoxic antibiotics and related substances > L01DB - Anthracyclines and related substances C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C259 - Antineoplastic Antibiotic C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor > C1748 - Topoisomerase Inhibitor C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D004791 - Enzyme Inhibitors KEIO_ID D106

Lamivudine

C8H11N3O3S (229.0521)

Lamivudine is only found in individuals that have used or taken this drug. It is a reverse transcriptase inhibitor and zalcitabine analog in which a sulfur atom replaces the 3' carbon of the pentose ring. It is used to treat Human Immunodeficiency Virus Type 1 (HIV-1) and hepatitis B (HBV).Lamivudine is a synthetic nucleoside analogue and is phosphorylated intracellularly to its active 5-triphosphate metabolite, lamivudine triphosphate (L-TP). This nucleoside analogue is incorporated into viral DNA by HIV reverse transcriptase and HBV polymerase, resulting in DNA chain termination. J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AF - Nucleoside and nucleotide reverse transcriptase inhibitors C471 - Enzyme Inhibitor > C1589 - Reverse Transcriptase Inhibitor > C97452 - Nucleoside Reverse Transcriptase Inhibitor D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D018894 - Reverse Transcriptase Inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D044966 - Anti-Retroviral Agents D009676 - Noxae > D000963 - Antimetabolites > D015224 - Dideoxynucleosides D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors C254 - Anti-Infective Agent > C281 - Antiviral Agent Lamivudine (BCH-189) is an orally active nucleoside reverse transcriptase inhibitor (NRTI). Lamivudine can inhibit HIV reverse transcriptase 1/2 and also the reverse transcriptase of hepatitis B virus. Lamivudine salicylate can penetrate the CNS[1][2].

Olmesartan

C24H26N6O3 (446.2066)

Olmesartan is an antihypertensive agent which belongs to the class of medicines called angiotensin II receptor antagonists. It acts rapidly to lower high blood pressure. It is marketed worldwide by Daiichi Sankyo, Ltd. and in the United States by Daiichi Sankyo, Inc. and Forest Laboratories. C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C66930 - Angiotensin II Receptor Antagonist D057911 - Angiotensin Receptor Antagonists > D047228 - Angiotensin II Type 1 Receptor Blockers COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Olmesartan (RNH-6270) is an angiotensin II receptor (AT1R) antagonist used to treat high blood pressure[1][2].

Ethylene thiourea

C3H6N2S (102.0252)

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

2-Furoic acid

C5H4O3 (112.016)

Furoic acid is a metabolite that appears in the urine of workers occupationally exposed to furfural and is a marker of exposure to this compound. Furfural is a heterocyclic aldehyde that is commonly used as a solvent in industry. It is readily absorbed into the body via the lungs and has significant skin absorption. Furfural is an irritant of the eyes, mucous membranes, and skin and is a central nervous system depressant. Furfural as a confirmed animal carcinogen with unknown relevance to humans (It has been suggested that is a substance that produces hepatic cirrhosis). Once in the body, furfural is metabolized rapidly via oxidation to the metabolite furoic acid, which is then conjugated with glycine and excreted in the urine in both free and conjugated forms. (PMID: 3751566, 4630229, 12587683). 2-Furoic acid is a biomarker for the consumption of beer. 2-Furancarboxylic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=88-14-2 (retrieved 2024-07-10) (CAS RN: 88-14-2). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). 2-Furoic acid (Furan-2-carboxylic acid) is an organic compound produced through furfural oxidation[1]. 2-Furoic acid exhibits hypolipidemic effet, lowers both serum cholesterol and serum triglyceride levels in rats[2]. 2-Furoic acid (Furan-2-carboxylic acid) is an organic compound produced through furfural oxidation[1]. 2-Furoic acid exhibits hypolipidemic effet, lowers both serum cholesterol and serum triglyceride levels in rats[2]. 2-Furoic acid (Furan-2-carboxylic acid) is an organic compound produced through furfural oxidation[1]. 2-Furoic acid exhibits hypolipidemic effet, lowers both serum cholesterol and serum triglyceride levels in rats[2].

4-Chloro-o-phenylenediamine

C6H7ClN2 (142.0298)

Hydralazine

C8H8N4 (160.0749)

Hydralazine is only found in individuals that have used or taken this drug. It is a direct-acting vasodilator that is used as an antihypertensive agent. [PubChem]Although the precise mechanism of action of hydralazine is not fully understood, the major effects are on the cardiovascular system. Hydralazine apparently lowers blood pressure by exerting a peripheral vasodilating effect through a direct relaxation of vascular smooth muscle. It has also been suggested that cyclic 3,5-adenosine monophosphate (cyclic AMP) mediates, at least partly, the relaxation of arterial smooth muscle by altering cellular calcium metabolism, which interferes with the calcium movements within the vascular smooth muscle that are responsible for initiating or maintaining the contractile state. In hypertensive patients, the hydralazine-induced decrease in blood pressure is accompanied by increased heart rate, cardiac output, and stroke volume, probably because of a reflex response to decreased peripheral resistance. The drug has no direct effect on the heart. Hydralazine may increase pulmonary arterial pressure, as well as coronary, splanchnic, cerebral, and renal blood flow. The preferential dilatation of arterioles, as compared to veins, minimizes postural hypotension and promotes the increase in cardiac output. Hydralazine usually increases renin activity in plasma, presumably as a result of increased secretion of renin by the renal juxtaglomerular cells in response to reflex sympathetic discharge. This increase in renin activity leads to the production of angiotensin II, which then causes stimulation of aldosterone and consequent sodium reabsorption. Tolerance to the antihypertensive effect of the drug develops during prolonged therapy, especially if a diuretic is not administered concurrently. In patients with CHF, hydralazine decreases systemic vascular resistance and increases cardiac output. C - Cardiovascular system > C02 - Antihypertensives > C02D - Arteriolar smooth muscle, agents acting on > C02DB - Hydrazinophthalazine derivatives C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents

Rifampin

C43H58N4O12 (822.4051)

A semisynthetic antibiotic produced from Streptomyces mediterranei. It has a broad antibacterial spectrum, including activity against several forms of Mycobacterium. In susceptible organisms it inhibits DNA-dependent RNA polymerase activity by forming a stable complex with the enzyme. It thus suppresses the initiation of RNA synthesis. Rifampin is bactericidal, and acts on both intracellular and extracellular organisms. (From Gilman et al., Goodman and Gilman's The Pharmacological Basis of Therapeutics, 9th ed, p1160) J - Antiinfectives for systemic use > J04 - Antimycobacterials > J04A - Drugs for treatment of tuberculosis > J04AB - Antibiotics D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007917 - Leprostatic Agents D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D012294 - Rifamycins C254 - Anti-Infective Agent > C52588 - Antibacterial Agent > C280 - Antitubercular Agent D065693 - Cytochrome P-450 Enzyme Inducers > D065697 - Cytochrome P-450 CYP2C19 Inducers D065693 - Cytochrome P-450 Enzyme Inducers > D065695 - Cytochrome P-450 CYP2B6 Inducers D065693 - Cytochrome P-450 Enzyme Inducers > D065698 - Cytochrome P-450 CYP2C9 Inducers D065693 - Cytochrome P-450 Enzyme Inducers > D065696 - Cytochrome P-450 CYP2C8 Inducers D065693 - Cytochrome P-450 Enzyme Inducers > D065701 - Cytochrome P-450 CYP3A Inducers D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors C471 - Enzyme Inhibitor > C25995 - RNA Polymerase Inhibitor

QUINOXALINE

C8H6N2 (130.0531)

CONFIDENCE standard compound; INTERNAL_ID 8085

Anastrozole

C17H19N5 (293.164)

Anastrozole is a drug indicated in the treatment of breast cancer in post-menopausal women. It is used both in adjuvant therapy (i.e. following surgery) and in metastatic breast cancer. It decreases the amount of estrogens that the body makes. Anastrozole belongs in the class of drugs known as aromatase inhibitors. It inhibits the enzyme aromatase, which is responsible for converting androgens (produced by women in the adrenal glands) to estrogens. CONFIDENCE standard compound; INTERNAL_ID 166; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7616; ORIGINAL_PRECURSOR_SCAN_NO 7613 CONFIDENCE standard compound; INTERNAL_ID 166; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7651; ORIGINAL_PRECURSOR_SCAN_NO 7649 CONFIDENCE standard compound; INTERNAL_ID 166; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7606; ORIGINAL_PRECURSOR_SCAN_NO 7604 CONFIDENCE standard compound; INTERNAL_ID 166; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7609; ORIGINAL_PRECURSOR_SCAN_NO 7607 CONFIDENCE standard compound; INTERNAL_ID 166; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7592; ORIGINAL_PRECURSOR_SCAN_NO 7590 CONFIDENCE standard compound; INTERNAL_ID 166; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7638; ORIGINAL_PRECURSOR_SCAN_NO 7636 L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02B - Hormone antagonists and related agents > L02BG - Aromatase inhibitors D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D065088 - Steroid Synthesis Inhibitors D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor D004791 - Enzyme Inhibitors > D065088 - Steroid Synthesis Inhibitors > D047072 - Aromatase Inhibitors C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1740 - Aromatase Inhibitor C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist CONFIDENCE standard compound; INTERNAL_ID 2750 CONFIDENCE standard compound; INTERNAL_ID 8532 D000970 - Antineoplastic Agents

N6-Methyl-2-deoxyadenosine

C11H15N5O3 (265.1175)

KEIO_ID M110; [MS2] KO009042 KEIO_ID M110 N-6-Methyl-2-deoxyadenosine is an adenine nucleoside analogue. Purine nucleoside analogs have broad antitumor activity targeting indolent lymphoid malignancies. Anticancer mechanisms in this process rely on inhibition of DNA synthesis, induction of apoptosis, etc[1].

1,3-Cyclohexanedione

C6H8O2 (112.0524)

1,4-Cyclohexanedione

C6H8O2 (112.0524)

4-Hydroxyquinoline

C9H7NO (145.0528)

CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 53 CONFIDENCE standard compound; INTERNAL_ID 2492 KEIO_ID H139

Diphenoxylate

C30H32N2O2 (452.2464)

A meperidine congener used as an antidiarrheal, usually in combination with atropine. At high doses, it acts like morphine. Its unesterified metabolite difenoxin has similar properties and is used similarly. It has little or no analgesic activity. This medication is classified as a Schedule V under the Controlled Substances Act by the Food and Drug Administration (FDA) and the DEA in the United States when used in preparations. When diphenoxylate is used alone, it is classified as a Schedule II. A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07D - Antipropulsives > A07DA - Antipropulsives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics C78276 - Agent Affecting Digestive System or Metabolism > C266 - Antidiarrheal Agent D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D005765 - Gastrointestinal Agents > D000930 - Antidiarrheals

2-Acetylaminofluorene

C15H13NO (223.0997)

D009676 - Noxae > D002273 - Carcinogens

O-Phosphotyrosine

C9H12NO6P (261.0402)

O-Phosphotyrosine is a phosphorylated amino acid that occurs in a number of proteins. Tyrosine phosphorylation and dephosphorylation plays a role in cellular signal transduction and possibly in cell growth control and carcinogenesis. Small amounts of free phosphotyrosine can be found in urine (PMID: 7693088). Levels of this amino acid appear to be elevated in mammalian urine during liver regeneration (PMID: 7516161). Phosphotyrosine is also able to induce platelet aggregation in vitro and it has been suggested that free phosphotyrosine in blood could be meaningful for in vivo platelet activation (PMID: 1282059). [HMDB] O-Phosphotyrosine is a phosphorylated amino acid that occurs in a number of proteins. Tyrosine phosphorylation and dephosphorylation plays a role in cellular signal transduction and possibly in cell growth control and carcinogenesis. Small amounts of free phosphotyrosine can be found in urine (PMID: 7693088). Levels of this amino acid appear to be elevated in mammalian urine during liver regeneration (PMID: 7516161). Phosphotyrosine is also able to induce platelet aggregation in vitro and it has been suggested that free phosphotyrosine in blood could be meaningful for in vivo platelet activation (PMID: 1282059).

2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-

C8H9FN2O3 (200.0597)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BC - Pyrimidine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite C471 - Enzyme Inhibitor > C2021 - Thymidylate Synthase Inhibitor D009676 - Noxae > D000963 - Antimetabolites D000970 - Antineoplastic Agents Same as: D01244 Tegafur (FT 207; NSC 148958) is a chemotherapeutic 5-FU proagent used in the treatment of cancers; is a component of tegafur-uracil.

9,10-DiHOME

C18H34O4 (314.2457)

9,10-Dihydroxy-12-octadecenoic acid (CAS: 263399-34-4), also known as 9,10-DHOME, is a derivative of linoleic acid diol and has been reported to be toxic in humans tissue preparations. 9,10-DHOME is a naturally occurring proliferator-activated receptor (PPAR) gamma2 ligand, which stimulates adipocytes and inhibits osteoblast differentiation. 9,10-DHOME is the epoxide hydrolase metabolite of the leukotoxin 9,10-EpOME. 9,10-EpOME act as a protoxin, with the corresponding epoxide hydrolase metabolite 9,10-DHOME, specifically exerting toxicity. Both 9,10-EpOME and 9,10-DHOME are shown to have neutrophil chemotactic activity. 9,10-DHOME suppresses the neutrophil respiratory burst by a mechanism distinct from that of respiratory burst inhibitors such as cyclosporin H or lipoxin A4, which inhibit multiple aspects of neutrophil activation (PMID: 12021203, 12127265, 17435320). 9,10-DHOME is found in fruits and can be isolated from the seeds of Cucurbita pepo. 9,10-DHOME is a derivative of linoleic acid diol that have been reported to be toxic in humans tissue preparations. 9,10-DHOME is a naturally occurring proliferator-activated receptor (PPAR) gamma2 ligand, which stimulates adipocytes and inhibits osteoblast differentiation. 9,10-DHOME is the epoxide hydrolase metabolite of the leukotoxin 9,10--EpOME. 9,10-EpOMEs act as a protoxin, with the corresponding epoxide hydrolase 9,10-DiHOME specifically exerting toxicity. Both the 9,10-EpOME and the 9,10-DiHOME are shown to have neutrophil chemotactic activity. 9,10-DiHOME suppress the neutrophil respiratory burst by a mechanism distinct from that of respiratory burst inhibitors such as cyclosporin H or lipoxin A4,which inhibit multiple aspects of neutrophil activation. (PMID: 12021203, 12127265, 17435320) [HMDB]

Leukotriene C4

C30H47N3O9S (625.3033)

Leukotriene C4 (LTC4) is a cysteinyl leukotriene (CysLT), a family of potent inflammatory mediators. Eosinophils, one of the principal cell types recruited to and activated at sites of allergic inflammation, is capable of elaborating lipid mediators, including leukotrienes derived from the oxidative metabolism of arachidonic acid (AA). Potentially activated eosinophils may elaborate greater quantities of LTC4, than normal eosinophils. These activated eosinophils thus are primed for enhanced LTC4 generation in response to subsequent stimuli. Some recognized priming stimuli are chemoattractants (e.g. eotaxin, PAF) that may participate in the recruitment of eosinophils to sites of allergic inflammation. The mechanisms by which chemoattractants and other activating cytokines (e.g. interleukin (IL)-5) or extracellular matrix components (e.g. fibronectin) enhance eosinophil eicosanoid formation are pertinent to the functions of these eicosanoids as paracrine mediators of allergic inflammation. Some eosinophil-derived eicosanoids may be active in down-regulating inflammation. It is increasingly likely that eicosanoids synthesized within cells, including eosinophils, may have intracellular (e.g. intracrine) roles in regulating cell functions, in addition to the more recognized activities of eicosanoids as paracrine mediators of inflammation. Acting extracellularly, the cysteinyl leukotrienes (CysLTs) LTC4 and its extracellular derivatives, LTD4 and LTE4 are key paracrine mediators pertinent to asthma and allergic diseases. Based on their receptor-mediated capabilities, they can elicit bronchoconstriction, mucus hypersecretion, bronchial hyperresponsiveness, increased microvascular permeability, and additional eosinophil infiltration. Eosinophils are a major source of CysLTs and have been identified as the principal LTC4 synthase expressing cells in bronchial mucosal biopsies of asthmatic subjects (PMID: 12895596). 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, 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 signalling pathways. Leukotriene c4, also known as ltc4 or 5s,6r-ltc(sub 4), is a member of the class of compounds known as oligopeptides. Oligopeptides are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Thus, leukotriene c4 is considered to be an eicosanoid lipid molecule. Leukotriene c4 is practically insoluble (in water) and a moderately acidic compound (based on its pKa). Leukotriene c4 can be synthesized from icosa-7,9,11,14-tetraenoic acid. Leukotriene c4 is also a parent compound for other transformation products, including but not limited to, leukotriene C4 methyl ester, 11,12-dihydro-(12R)-hydroxyleukotriene C4, and 11,12-dihydro-12-oxoleukotriene C4. Leukotriene c4 can be found in a number of food items such as gram bean, maitake, caraway, and burbot, which makes leukotriene c4 a potential biomarker for the consumption of these food products. Leukotriene c4 can be found primarily in blood and cerebrospinal fluid (CSF), as well as throughout most human tissues. In humans, leukotriene c4 is involved in several metabolic pathways, some of which include trisalicylate-choline action pathway, antipyrine action pathway, nepafenac action pathway, and fenoprofen action pathway. Leukotriene c4 is also involved in a couple of metabolic disorders, which include leukotriene C4 synthesis deficiency and tiaprofenic acid action pathway. Moreover, leukotriene c4 is found to be associated with eczema. Leukotriene C4 (LTC4) is a leukotriene. LTC4 has been extensively studied in the context of allergy and asthma. In cells of myeloid origin such as mast cells, its biosynthesis is orchestrated by translocation to the nuclear envelope along with co-localization of cytosolic phospholipase A2 (cPLA2), Arachidonate 5-lipoxygenase (5-LO), 5-lipoxygenase-activating protein (FLAP) and LTC4 synthase (LTC4S), which couples glutathione to an LTA4 intermediate.The MRP1 transporter then secretes cytosolic LTC4 and cell surface proteases further metabolize it by sequential cleavage of the γ-glutamyl and glycine residues off its glutathione segment, generating the more stable products LTD4 and LTE4. All three leukotrienes then bind at different affinities to two G-protein coupled receptors: CYSLTR1 and CYSLTR2, triggering pulmonary vasoconstriction and bronchoconstriction .

Leukotriene D4

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)

Prostaglandin D2

C20H32O5 (352.225)

Prostaglandin D2 (or PGD2) is a prostaglandin that is actively produced in various organs such as the brain, spleen, thymus, bone marrow, uterus, ovary, oviduct, testis, prostate and epididymis, and is involved in many physiological events. PGD2 binds to the prostaglandin D2 receptor (PTGDR) which is a G-protein-coupled receptor. Its activity is mainly mediated by G-S proteins that stimulate adenylate cyclase resulting in an elevation of intracellular cAMP and Ca2+. PGD2 promotes sleep; regulates body temperature, olfactory function, hormone release, and nociception in the central nervous system; prevents platelet aggregation; and induces vasodilation and bronchoconstriction. PGD2 is also released from mast cells as an allergic and inflammatory mediator. Prostaglandin H2 is an unstable intermediate formed from PGG2 by the action of cyclooxygenase (COX) in the arachidonate cascade. In mammalian systems, it is efficiently converted into more stable arachidonate metabolites, such as PGD2, PGE2, PGF2a by the action of three groups of enzymes, PGD synthases (PGDS), PGE synthases and PGF synthases, respectively. PGDS catalyzes the isomerization of PGH2 to PGD2. Two types of PGD2 synthase are known. Lipocalin-type PGD synthase is present in cerebrospinal fluid, seminal plasma and may play an important role in male reproduction. Another PGD synthase, hematopoietic PGD synthase is present in the spleen, fallopian tube, endometrial gland cells, extravillous trophoblasts and villous trophoblasts, and perhaps plays an important role in female reproduction. Recent studies demonstrate that PGD2 is probably involved in multiple aspects of inflammation through its dual receptor systems, DP and CRTH2. (PMID:12148545)Prostaglandins 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, 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 signalling pathways. Prostaglandin D2 (or PGD2) is a prostaglandin that is actively produced in various organs such as the brain, spleen, thymus, bone marrow, uterus, ovary, oviduct, testis, prostate and epididymis, and is involved in many physiological events. PGD2 binds to the prostaglandin D2 receptor (PTGDR) which is a G-protein-coupled receptor. Its activity is mainly mediated by G-S proteins that stimulate adenylate cyclase resulting in an elevation of intracellular cAMP and Ca2+. PGD2 promotes sleep; regulates body temperature, olfactory function, hormone release, and nociception in the central nervous system; prevents platelet aggregation; and induces vasodilation and bronchoconstriction. PGD2 is also released from mast cells as an allergic and inflammatory mediator. Chemical was purchased from CAY 12010, (Lot 0436713-1); Diagnostic ions: 351.1, 333.0, 271.3, 233.1, 189.1

Aloin

C21H22O9 (418.1264)

Aloin is a constituent of various Aloe species Aloin extracted from natural sources is a mixture of two diastereomers, termed aloin A (also called barbaloin) and aloin B (or isobarbaloin), which have similar chemical properties. Aloin is an anthraquinone glycoside, meaning that its anthraquinone skeleton has been modified by the addition of a sugar molecule. Anthraquinones are a common family of naturally occurring yellow, orange, and red pigments of which many have cathartic properties, attributes shared by aloin. Aloin is related to aloe emodin, which lacks a sugar group but shares aloins biological properties. Aloin, also known as Barbaloin [Reynolds, Aloes - The genus Aloe, 2004], is a bitter, yellow-brown colored compound noted in the exudate of at least 68 Aloe species at levels from 0.1 to 6.6\\\\\% of leaf dry weight (making between 3\\\\\% and 35\\\\\% of the toal exudate) (Groom & Reynolds, 1987), and in another 17 species at indeterminate levels [Reynolds, 1995b]. It is used as a stimulant-laxative, treating constipation by inducing bowel movements. The compound is present in what is commonly referred to as the aloe latex that exudes from cells adjacent to the vascular bundles, found under the rind of the leaf and in between it and the gel. When dried, it has been used as a bittering agent in commerce (alcoholic beverages) [21 CFR 172.510. Scientific names given include Aloe perryi, A. barbadensis (= A. vera), A. ferox, and hybrids of A. ferox with A. africana and A. spicata.]. Aloe is listed in federal regulations as a natural substance that may be safely used in food when used in the minimum quantity required to produce their intended physical or technical effect and in accordance with all the principles of good manufacturing practice. This food application is generally limited to use in quite small quantities as a flavoring in alcoholic beverages and may usually be identified only as a natural flavor. ; In May 2002, the U.S. Aloin is a food and Drug Administration (FDA) issued a ruling that aloe laxatives are no longer generally recognized as safe (GRAS) and effective, meaning that aloin-containing products are no longer available in over-the-counter drug products in the United States. Aloe vera leaf latex is a concentrate of an herb or other botanical, and so meets the statutory description of an ingredient that may be used in dietary supplements Aloin A is a natural product found in Aloe arborescens with data available. D005765 - Gastrointestinal Agents > D002400 - Cathartics Constituent of various Aloe subspecies CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1 INTERNAL_ID 1; CONFIDENCE Reference Standard (Level 1) Aloin (Aloin-A; Barbaloin-A) is a natural anti-tumor anthraquinone glycoside with iron chelating activity. Aloin (Aloin-A; Barbaloin-A) is a natural anti-tumor anthraquinone glycoside with iron chelating activity. Aloin (mixture of A&B) is anthraquinone derivative isolated from Aloe vera. Aloin (mixture of A&B) has diverse biological activities such as anti-inflammatory, immunity, antidiabetic, antioxidant, antibacterial, antifungal, and antitumor activities. Aloin (mixture of A&B) also an effective inhibitor of stimulated granulocyte matrix metalloproteinases (MMPs)[1][2].

Ethionine

C6H13NO2S (163.0667)

An S-ethylhomocysteine that has S-configuration at the chiral centre. D009676 - Noxae > D000963 - Antimetabolites Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID E056

Neomycin

C23H46N6O13 (614.3123)

A component of neomycin that is produced by Streptomyces fradiae. On hydrolysis it yields neamine and neobiosamine B. (From Merck Index, 11th ed). Neomycin is a bactericidal aminoglycoside antibiotic that binds to the 30S ribosome of susceptible organisms. Binding interferes with mRNA binding and acceptor tRNA sites and results in the production of non-functional or toxic peptides. A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations > A01AB - Antiinfectives and antiseptics for local oral treatment A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07A - Intestinal antiinfectives > A07AA - Antibiotics B - Blood and blood forming organs > B05 - Blood substitutes and perfusion solutions > B05C - Irrigating solutions > B05CA - Antiinfectives D - Dermatologicals > D09 - Medicated dressings > D09A - Medicated dressings > D09AA - Medicated dressings with antiinfectives D - Dermatologicals > D06 - Antibiotics and chemotherapeutics for dermatological use > D06A - Antibiotics for topical use S - Sensory organs > S03 - Ophthalmological and otological preparations > S03A - Antiinfectives > S03AA - Antiinfectives R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01G - Aminoglycoside antibacterials R - Respiratory system > R02 - Throat preparations > R02A - Throat preparations > R02AB - Antibiotics S - Sensory organs > S01 - Ophthalmologicals > S01A - Antiinfectives > S01AA - Antibiotics S - Sensory organs > S02 - Otologicals > S02A - Antiinfectives > S02AA - Antiinfectives C784 - Protein Synthesis Inhibitor > C2363 - Aminoglycoside Antibiotic D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C254 - Anti-Infective Agent > C258 - Antibiotic KEIO_ID N022

Quinoline

C9H7N (129.0578)

Quinoline is an alkaloid from various plant species including Mentha species. Also present in cocoa, black tea and scotch whiskey. Quinoline is a flavouring ingredient Quinoline is a heterocyclic aromatic organic compound. It has the formula C9H7N and is a colourless hygroscopic liquid with a strong odour. Aged samples, if exposed to light, become yellow and later brown. Quinoline is only slightly soluble in cold water but dissolves readily in hot water and most organic solvents. Quinoline is found in alcoholic beverages. Quinoline is mainly used as a building block to other specialty chemicals. Approximately 4 tonnes are produced annually according to a report published in 2005.[citation needed] Its principal use is as a precursor to 8-hydroxyquinoline, which is a versatile chelating agent and precursor to pesticides. Its 2- and 4-methyl derivatives are precursors to cyanine dyes. Oxidation of quinoline affords quinolinic acid (pyridine-2,3-dicarboxylic acid), a precursor to the herbicide sold under the name "Assert" Alkaloid from various plant subspecies including Mentha subspeciesand is also present in cocoa, black tea and scotch whiskey. Flavouring ingredient CONFIDENCE standard compound; INTERNAL_ID 2526 KEIO_ID Q008

Pelargonidin 3,5-di-O-glucoside

[C27H31O15]+ (595.1663)

Pelargonin is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Pelargonin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonin can be found in a number of food items such as green bean, grass pea, pomegranate, and yellow wax bean, which makes pelargonin a potential biomarker for the consumption of these food products. Pelargonin is an anthocyanin. It is the 3,5-O-diglucoside of pelargonidin . Acquisition and generation of the data is financially supported in part by CREST/JST. [Raw Data] CBB01_Pelargonin_pos_50eV.txt [Raw Data] CBB01_Pelargonin_pos_40eV.txt [Raw Data] CBB01_Pelargonin_pos_20eV.txt [Raw Data] CBB01_Pelargonin_pos_10eV.txt [Raw Data] CBB01_Pelargonin_pos_30eV.txt

Cromoglicic 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

Masoprocol

C18H22O4 (302.1518)

Masoprocol is the meso-form of nordihydroguaiaretic acid. An antioxidant found in the creosote bush, Larrea divaricata, it is a potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. It also inhibits (though to a lesser extent) formyltetrahydrofolate synthetase, carboxylesterase, and cyclooxygenase. It has a role as an antineoplastic agent, a lipoxygenase inhibitor, a hypoglycemic agent and a metabolite. Masoprocol is a natural product found in Larrea divaricata, Schisandra chinensis, and Larrea tridentata with data available. Masoprocol is a naturally occurring antioxidant dicatechol originally derived from the creosote bush Larrea divaricatta with antipromoter, anti-inflammatory, and antineoplastic activities. Masoprocol directly inhibits activation of two receptor tyrosine kinases (RTKs), the insulin-like growth factor receptor (IGF-1R) and the c-erbB2/HER2/neu receptor, resulting in decreased proliferation of susceptible tumor cell populations. This agent may induce apoptosis in susceptible tumor cell populations as a result of disruption of the actin cytoskeleton in association with the activation of stress activated protein kinases (SAPKs). In addition, masoprocol inhibits arachidonic acid 5-lipoxygenase (5LOX), resulting in diminished synthesis of inflammatory mediators such as prostaglandins and leukotrienes. It may prevent leukocyte infiltration into tissues and the release of reactive oxygen species. A potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. The compound also inhibits formyltetrahydrofolate synthetase, carboxylesterase, and cyclooxygenase to a lesser extent. It also serves as an antioxidant in fats and oils. A potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. The compound also inhibits formyltetrahydrofolate synthetase, carboxylesterase, and cyclooxygenase to a lesser extent. It also serves as an antioxidant in fats and oils. Masoprocol, also known as actinex or meso-ndga, belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. Symptoms of overdose or allergic reaction include bluish coloration of skin, dizziness, or feeling faint, wheezing or trouble in breathing. Masoprocol also inhibits prostaglandins but the significance of this action is not yet known. Masoprocol is a drug which is used for the treatment of actinic keratoses (precancerous skin growths that can become malignant if left untreated). It also serves as an antioxidant in fats and oils. Masoprocol is a potentially toxic compound. It is not known exactly how masoprocol works. Although the exact mechanism of action is not known, studies have shown that masoprocol is a potent 5-lipoxygenase inhibitor and has antiproliferative activity against keratinocytes in tissue culture, but the relationship between this activity and its effectiveness in actinic keratoses is unknown. A potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. The meso-form of nordihydroguaiaretic acid. An antioxidant found in the creosote bush, Larrea divaricata, it is a potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. It also inhibits (though to a lesser extent) formyltetrahydrofolate synthetase, carboxylesterase, and cyclooxygenase. D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents D004791 - Enzyme Inhibitors > D016859 - Lipoxygenase Inhibitors D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1322 - Lipooxygenase Inhibitor D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D000893 - Anti-Inflammatory Agents CONFIDENCE standard compound; INTERNAL_ID 611; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4658; ORIGINAL_PRECURSOR_SCAN_NO 4657 CONFIDENCE standard compound; INTERNAL_ID 611; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4580; ORIGINAL_PRECURSOR_SCAN_NO 4576 CONFIDENCE standard compound; INTERNAL_ID 611; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4551; ORIGINAL_PRECURSOR_SCAN_NO 4548 CONFIDENCE standard compound; INTERNAL_ID 611; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4643; ORIGINAL_PRECURSOR_SCAN_NO 4642 CONFIDENCE standard compound; INTERNAL_ID 611; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4651; ORIGINAL_PRECURSOR_SCAN_NO 4650 CONFIDENCE standard compound; INTERNAL_ID 611; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4591; ORIGINAL_PRECURSOR_SCAN_NO 4587 Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3]. Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3]. Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3]. Nordihydroguaiaretic acid is a 5-lipoxygenase (5LOX) (IC50=8 μM) and tyrosine kinase inhibitor. Nordihydroguaiaretic acid is a 5-lipoxygenase (5LOX) (IC50=8 μM) and tyrosine kinase inhibitor. Nordihydroguaiaretic acid is a 5-lipoxygenase (5LOX) (IC50=8 μM) and tyrosine kinase inhibitor.

Nevadensin

C18H16O7 (344.0896)

Nevadensin, also known as pedunculin or 5,7-hydroxy-4,6,8-trimethoxyflavone, is a member of the class of compounds known as 8-o-methylated flavonoids. 8-o-methylated flavonoids are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, nevadensin is considered to be a flavonoid lipid molecule. Nevadensin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Nevadensin can be found in peppermint and sweet basil, which makes nevadensin a potential biomarker for the consumption of these food products. Nevadensin is a naturally occurring selective inhibitor of human carboxylesterase 1 (hCE1) with an IC50 of 2.64 μM. Nevadensin has a variety of pharmacological effects such as anti-mycobacterium tuberculosis activities, antitussive, anti-inflammatory and anti-hypertensive[1][2]. Nevadensin is a naturally occurring selective inhibitor of human carboxylesterase 1 (hCE1) with an IC50 of 2.64 μM. Nevadensin has a variety of pharmacological effects such as anti-mycobacterium tuberculosis activities, antitussive, anti-inflammatory and anti-hypertensive[1][2].

Glucocapangulin

C21H20O10 (432.1056)

Glucocapangulin, also known as anthraglycoside b, is a member of the class of compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Thus, glucocapangulin is considered to be an aromatic polyketide lipid molecule. Glucocapangulin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Glucocapangulin can be found in capers, which makes glucocapangulin a potential biomarker for the consumption of this food product. Emodin-1-O-β-D-glucopyranoside, isolated from medicinal plant Polygonum cuspidatum Sieb. & Zucc, is a potent and noncompetitive bacterial neuraminidase (BNA) inhibitor with an IC50 of 0.85 μM[1]. Emodin-1-O-β-D-glucopyranoside, isolated from medicinal plant Polygonum cuspidatum Sieb. & Zucc, is a potent and noncompetitive bacterial neuraminidase (BNA) inhibitor with an IC50 of 0.85 μM[1].

Gardenoside

C17H24O11 (404.1319)

A cyclopentapyran that is 7-deoxyloganin with a methyl and hydrogen replaced by hydroxy and hydroxymethyl groups at position 7. Gardenoside is a natural product found in Gardenia jasminoides, Catunaregam obovata, and other organisms with data available. Gardenoside is a natural compound found in Gardenia fruits, with hepatoprotective properties. Gardenoside suppresses the pain of chronic constriction injury by regulating the P2X3 and P2X7 receptors. Gardenoside has an inhibitory effect on free fatty acids (FFA)-induced cellular steatosis[1][2]. Gardenoside is a natural compound found in Gardenia fruits, with hepatoprotective properties. Gardenoside suppresses the pain of chronic constriction injury by regulating the P2X3 and P2X7 receptors. Gardenoside has an inhibitory effect on free fatty acids (FFA)-induced cellular steatosis[1][2]. Gardenoside is a natural compound found in Gardenia fruits, with hepatoprotective properties. Gardenoside suppresses the pain of chronic constriction injury by regulating the P2X3 and P2X7 receptors. Gardenoside has an inhibitory effect on free fatty acids (FFA)-induced cellular steatosis[1][2].

Enniatin B

C33H57N3O9 (639.4095)

An enniatin obtained from formal cyclocondensation of three N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-valine units. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents CONFIDENCE Reference Standard (Level 1)

Phenylhydrazine

C6H8N2 (108.0687)

Phenylhydrazine, also known as hydrazinobenzene or phenyldiazane, is a member of the class of compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group. Phenylhydrazine is soluble (in water) and a very strong basic compound (based on its pKa). Phenylhydrazine can be found in sweet bay, which makes phenylhydrazine a potential biomarker for the consumption of this food product. Phenylhydrazine is the chemical compound with the formula C6H5NHNH2. It is often abbreviated as PhNHNH2 . D009676 - Noxae > D016877 - Oxidants

dUDP

C9H14N2O11P2 (388.0073)

dUDP is a derivative of nucleic acid UTP, in which the -OH (hydroxyl) group on the 2 carbon on the nucleotides pentose has been removed (hence the deoxy- part of the name). Additionally, the diphosphate of the name indicates that one of the phosphoryl groups of UTP has been removed, most likely by hydrolysis . [HMDB]. dUDP is found in many foods, some of which are yardlong bean, jackfruit, parsley, and red beetroot. dUDP is a derivative of nucleic acid UTP, in which the -OH (hydroxyl) group on the 2 carbon on the nucleotides pentose has been removed (hence the deoxy- part of the name). Additionally, the diphosphate of the name indicates that one of the phosphoryl groups of UTP has been removed, most likely by hydrolysis (Wikipedia).

Butanone

C4H8O (72.0575)

Butanone occurs as a natural product. It is made by some trees and found in some fruits and vegetables in small amounts. It is also released to the air from car and truck exhausts. The known health effects to people from exposure to butanone are irritation of the nose, throat, skin, and eyes. (wikipedia).

Anthraquinone

C14H8O2 (208.0524)

Anthraquinone is used as a precursor for dye formation. Anthraquinone is used as a precursor for dye formation.

n-Butyl acetate

C6H12O2 (116.0837)

n-Butyl acetate is a flavouring ingredient used in apple flavours. n-Butyl acetate, also known as butyl ethanoate, is an organic compound commonly used as a solvent in the production of lacquers and other products. It is also used as a synthetic fruit flavoring in foods such as candy, ice cream, cheeses, and baked goods. Butyl acetate is found in many types of fruit, where along with other chemicals it imparts characteristic flavors. Apples, especially of the Red Delicious variety, are flavored in part by this chemical. It is a colourless flammable liquid with a sweet smell of banana. Flavouring ingredient used in apple flavours

Formaldehyde

CH2O (30.0106)

Formaldehyde is a highly reactive aldehyde gas formed by oxidation or incomplete combustion of hydrocarbons. In solution, it has a wide range of uses: in the manufacture of resins and textiles, as a disinfectant, and as a laboratory fixative or preservative. Formaldehyde solution (formalin) is considered a hazardous compound, and its vapor toxic. (From Reynolds, Martindale The Extra Pharmacopoeia, 30th ed, p717) -- Pubchem; The chemical compound formaldehyde (also known as methanal), is a gas with a pungent smell. It is the simplest aldehyde. Its chemical formula is H2CO. Formaldehyde was first synthesized by the Russian chemist Aleksandr Butlerov in 1859 but was conclusively identified by August Wilhelm van Hofmann in 1867. Although formaldehyde is a gas at room temperature, it is readily soluble in water, and it is most commonly sold as a 37\\% solution in water called by trade names such as formalin or formol. In water, formaldehyde polymerizes, and formalin actually contains very little formaldehyde in the form of H2CO monomer. Usually, these solutions contain a few percent methanol to limit the extent of polymerization. Formaldehyde exhibits most of the general chemical properties of the aldehydes, except that is generally more reactive than other aldehydes. Formaldehyde is a potent electrophile. It can participate in electrophilic aromatic substitution reactions with aromatic compounds and can undergo electrophilic addition reactions with alkenes. In the presence of basic catalysts, formaldehyde undergoes a Cannizaro reaction to produce formic acid and methanol. Because formaldehyde resins are used in many construction materials, including plywood, carpet, and spray-on insulating foams, and because these resins slowly give off formaldehyde over time, formaldehyde is one of the more common indoor air pollutants. At concentrations above 0.1 mg/kg in air, inhaled formaldehyde can irritate the eyes and mucous membranes, resulting in watery eyes, headache, a burning sensation in the throat, and difficulty breathing. -- Wikipedia. A highly reactive aldehyde gas formed by oxidation or incomplete combustion of hydrocarbons. Formaldehyde is found in many foods, some of which are ginseng, lentils, coriander, and allspice. D000890 - Anti-Infective Agents D004202 - Disinfectants D005404 - Fixatives

Sakebiose

C12H22O11 (342.1162)

3-O-alpha-D-Mannopyranosyl-D-galactose is found in fruits. 3-O-alpha-D-Mannopyranosyl-D-galactose is isolated from enzymic hydrolysate of peach gum. Isolated from enzymic hydrolysate of peach gum. 3-O-alpha-D-Mannopyranosyl-D-galactose is found in fruits.

Glyceollin I

C20H18O5 (338.1154)

Glyceollin I is found in pulses. Phytoalexin from soybean seedlings.

N-Acetyl-9-O-acetylneuraminic acid

C13H21NO10 (351.1165)

N-Acetyl-9-O-acetylneuraminic acid (alternatively 9-O-acetyl-N-acetylneuraminic acid) is an O acetylated sialic acid identified in human colon by using high-pressure liquid chromatography and gas-liquid chromatography/mass spectrometry (PMID 3623000). It also has been suggested that 9-O-acetyl-N-acetylneuraminic acid is an essential component of the cell surface receptor of influenza C virus (PMID 3700379). 9-O-acetyl-N-acetylneuraminic acid is an O acetylated sialic acid identified in human colon by using high-pressure liquid chromatography and gas-liquid chromatography/mass spectrometry. (PMID 3623000) It also has been suggested that 9-O-acetyl-N-acetylneuraminic acid is an essential component of the cell surface receptor of influenza C virus. (PMID 3700379) [HMDB]

Bryostatins

C47H68O17 (904.4456)

Bryostatin 1 is a macrocyclic lactone isolated from the bryozoan Bugula neritina with antineoplastic activity. Bryostatin 1 binds to and inhibits the cell-signaling enzyme protein kinase C, resulting in the inhibition of tumor cell proliferation, the promotion of tumor cell differentiation, and the induction of tumor cell apoptosis. This agent may act synergistically with other chemotherapeutic agents. (NCI04) Bryostatin 1. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=83314-01-6 (retrieved 2024-12-16) (CAS RN: 83314-01-6). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Busulfan

C6H14O6S2 (246.0232)

An alkylating agent having a selective immunosuppressive effect on bone marrow. It has been used in the palliative treatment of chronic myeloid leukemia (myeloid leukemia, chronic), but although symptomatic relief is provided, no permanent remission is brought about. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985), busulfan is listed as a known carcinogen. [PubChem] L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AB - Alkyl sulfonates C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D000970 - Antineoplastic Agents > D019653 - Myeloablative Agonists D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D009676 - Noxae > D000477 - Alkylating Agents

Dorzolamide

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

Isosorbide Dinitrate

C6H8N2O8 (236.0281)

Isosorbide Dinitrate is only found in individuals that have used or taken this drug. It is a vasodilator used in the treatment of angina pectoris. Its actions are similar to nitroglycerin but with a slower onset of action. [PubChem]Similar to other nitrites and organic nitrates, isosorbide dinitrate is converted to nitric oxide (NO), an active intermediate compound which activates the enzyme guanylate cyclase (atrial natriuretic peptide receptor A). This stimulates the synthesis of cyclic guanosine 3,5-monophosphate (cGMP) which then activates a series of protein kinase-dependent phosphorylations in the smooth muscle cells, eventually resulting in the dephosphorylation of the myosin light chain of the smooth muscle fiber. The subsequent release of calcium ions results in the relaxation of the smooth muscle cells and vasodilation. C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AE - Muscle relaxants C - Cardiovascular system > C01 - Cardiac therapy > C01D - Vasodilators used in cardiac diseases > C01DA - Organic nitrates C78274 - Agent Affecting Cardiovascular System > C29707 - Vasodilating Agent D002317 - Cardiovascular Agents > D020030 - Nitric Oxide Donors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents

Brinzolamide

C12H21N3O5S3 (383.0643)

Brinzolamide is a highly specific, non-competitive, reversible carbonic anhydrase inhibitor. Carbonic anhydrase (CA) is an enzyme found in many tissues of the body including the eye. It catalyzes the reversible reaction involving the hydration of carbon dioxide and the dehydration of carbonic acid. In humans, carbonic anhydrase exists as a number of isoenzymes, the most active being carbonic anhydrase II (CA-II). Inhibition of carbonic anhydrase 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. The result is a reduction in intraocular pressure. Brinzolamide is indicated in the treatment of elevated intraocular pressure in patients with ocular hypertension or open-angle glaucoma. S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01EC - Carbonic anhydrase inhibitors C78283 - Agent Affecting Organs of Special Senses > C29705 - Anti-glaucoma Agent D004791 - Enzyme Inhibitors > D002257 - Carbonic Anhydrase Inhibitors C471 - Enzyme Inhibitor > C29577 - Carbonic Anhydrase Inhibitor

Tazobactam

C10H12N4O5S (300.0528)

Tazobactam is only found in individuals that have used or taken this drug.It is a antibacterial penicillin derivative which inhibits the action of bacterial beta-lactamases.Tazobactam broadens the spectrum of piperacillin by making it effective against organisms that express beta-lactamase and would normally degrade piperacillin. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01C - Beta-lactam antibacterials, penicillins > J01CG - Beta-lactamase inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D065093 - beta-Lactamase Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D010406 - Penicillins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C2140 - Adjuvant > C183118 - Beta-lactamase Inhibitor D004791 - Enzyme Inhibitors Tazobactam (CL-298741) is a potent β-lactamases inhibitor and penicillin antibiotic. Tazobactam has antibacterial activity. Tazobactam can be used for pneumonia research[1][2].

Beclometasone dipropionate

C28H37ClO7 (520.2228)

Beclometasone dipropionate is a prodrug of the free form, beclometasone. An anti-inflammatory, synthetic glucocorticoid, it is used topically as an anti-inflammatory agent and in aerosol form for the treatment of asthma. Beclometasone dipropionate is also being investigated for oral treatment in mild-to-moderate Crohns disease of ileal or ileal-right colonic localisation and for topical use mild-to-moderate graft versus host disease. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents D000893 - Anti-Inflammatory Agents

Fluticasone

C22H27F3O4S (444.1582)

R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03B - Other drugs for obstructive airway diseases, inhalants > R03BA - Glucocorticoids D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07A - Corticosteroids, plain > D07AC - Corticosteroids, potent (group iii) R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AD - Corticosteroids D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D000893 - Anti-Inflammatory Agents D018926 - Anti-Allergic Agents D003879 - Dermatologic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Mometasone

C22H28Cl2O4 (426.1365)

Mometasone is a medium-potency synthetic corticosteroid with antiinflammatory, antipruritic, and vasoconstrictive properties. Studies in asthmatic patients have demonstrated that mometasone provides a favorable ratio of topical to systemic activity due to its primary local effect along with the extensive hepatic metabolism and the lack of active metabolites. Though effective for the treatment of asthma, glucocorticoids do not affect asthma symptoms immediately. Maximum improvement in symptoms following inhaled administration of mometasone furoate may not be achieved for 1 to 2 weeks or longer after starting treatment. he antiinflammatory actions of corticosteroids are thought to involve phospholipase A2 inhibitory proteins, lipocortins, which control the biosynthesis of potent mediators of inflammation such as prostaglandins and leukotrienes. D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07X - Corticosteroids, other combinations > D07XC - Corticosteroids, potent, other combinations R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03B - Other drugs for obstructive airway diseases, inhalants > R03BA - Glucocorticoids D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07A - Corticosteroids, plain > D07AC - Corticosteroids, potent (group iii) R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AD - Corticosteroids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents D018926 - Anti-Allergic Agents D003879 - Dermatologic Agents

magnesium hydroxide

H2MgO2 (57.9905)

C78276 - Agent Affecting Digestive System or Metabolism > C29697 - Laxative D005765 - Gastrointestinal Agents > D000863 - Antacids

1-Propanethiol

C3H8S (76.0347)

1-Propanethiol, also known as N-propylthiol or propyl mercaptan, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1-Propanethiol is a sweet, cabbage, and gassy tasting compound. 1-Propanethiol has been detected, but not quantified, in several different foods, such as garden onions, fruits, cabbages, wild leeks, and onion-family vegetables. Isolated from onion (Allium cepa) and other Allium sspecies Also present in cooked chicken, beef, beer, American potato chips and durian (Durio zibethinus). 1-Propanethiol is found in many foods, some of which are fruits, wild leek, yellow wax bean, and animal foods.

Uscharidin

C29H38O9 (530.2516)

Cryptolepine

C16H12N2 (232.1)

D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents

Multistatin

C20H22O6 (358.1416)

fenchone

C10H16O (152.1201)

A carbobicyclic compound that is fenchane in which the hydrogens at position 2 are replaced by an oxo group. It is a component of essential oil from fennel (Foeniculum vulgare). Fenchone is a natural organic compound classified as a monoterpene and a ketone. It is a colorless oily liquid. It has a structure and an odor similar to camphor. Fenchone is a constituent of absinthe and the essential oil of fennel. Fenchone is used as a flavor in foods and in perfumery. Only 2 stereoisomers are possible: D-fenchone (enantiomer 1S,4R is dextrogyre (+)) and L-fenchone (enantiomer 1R,4S is levogyre (-)). Due to the small size of the cycle, the 2 other diastereoisomers (1S4S and 1R4R) are not possible. [Wikipedia]. Fenchone is found in many foods, some of which are ceylon cinnamon, sweet basil, saffron, and dill. (-)-Fenchone, a bicyclic monoterpene, is widely distributed in plants and found in essential oils from Foeniculum vulgare. (-)-Fenchone is oxidized to 6-endo-hydroxyfenchone, 6-exo-hydroxyfenchone and 10-hydroxyfenchone derivatives by CYP2A6 and CYP2B6 in human liver microsomes with CYP2A6 playing a more important role than CYP2B6[1]. (-)-Fenchone, a bicyclic monoterpene, is widely distributed in plants and found in essential oils from Foeniculum vulgare. (-)-Fenchone is oxidized to 6-endo-hydroxyfenchone, 6-exo-hydroxyfenchone and 10-hydroxyfenchone derivatives by CYP2A6 and CYP2B6 in human liver microsomes with CYP2A6 playing a more important role than CYP2B6[1]. (-)-Fenchone, a bicyclic monoterpene, is widely distributed in plants and found in essential oils from Foeniculum vulgare. (-)-Fenchone is oxidized to 6-endo-hydroxyfenchone, 6-exo-hydroxyfenchone and 10-hydroxyfenchone derivatives by CYP2A6 and CYP2B6 in human liver microsomes with CYP2A6 playing a more important role than CYP2B6[1]. (-)-Fenchone, a bicyclic monoterpene, is widely distributed in plants and found in essential oils from Foeniculum vulgare. (-)-Fenchone is oxidized to 6-endo-hydroxyfenchone, 6-exo-hydroxyfenchone and 10-hydroxyfenchone derivatives by CYP2A6 and CYP2B6 in human liver microsomes with CYP2A6 playing a more important role than CYP2B6[1].

Usnic acid

C18H16O7 (344.0896)

A member of the class of dibenzofurans that is dibenzo[b,d]furan-1(9bH)-one substituted by acetyl groups at positions 2 and 6, hydroxy groups at positions 3 and 7 and methyl groups at positions 8 and 9b. D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents relative retention time with respect to 9-anthracene Carboxylic Acid is 1.457 D000890 - Anti-Infective Agents > D000935 - Antifungal Agents relative retention time with respect to 9-anthracene Carboxylic Acid is 1.456 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.458 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.459 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.455 (+)-Usnic acid is isolated from isolated from lichens, binds at the ATP-binding pocket of mTOR, and inhibits mTORC1/2 activity. (+)-Usnic acid inhibits the phosphorylation of mTOR downstream effectors: Akt (Ser473), 4EBP1, S6K, induces autophay, with anti-cancer activity[1]. (+)-Usnic acid possesses antimicrobial activity against a number of planktonic gram-positive bacteria, including Staphylococcus aureus, Enterococcus faecalis, and Enterococcus faecium[2]. (+)-Usnic acid is isolated from isolated from lichens, binds at the ATP-binding pocket of mTOR, and inhibits mTORC1/2 activity. (+)-Usnic acid inhibits the phosphorylation of mTOR downstream effectors: Akt (Ser473), 4EBP1, S6K, induces autophay, with anti-cancer activity[1]. (+)-Usnic acid possesses antimicrobial activity against a number of planktonic gram-positive bacteria, including Staphylococcus aureus, Enterococcus faecalis, and Enterococcus faecium[2]. (+)-Usnic acid is isolated from isolated from lichens, binds at the ATP-binding pocket of mTOR, and inhibits mTORC1/2 activity. (+)-Usnic acid inhibits the phosphorylation of mTOR downstream effectors: Akt (Ser473), 4EBP1, S6K, induces autophay, with anti-cancer activity[1]. (+)-Usnic acid possesses antimicrobial activity against a number of planktonic gram-positive bacteria, including Staphylococcus aureus, Enterococcus faecalis, and Enterococcus faecium[2]. (+)-Usnic acid is isolated from isolated from lichens, binds at the ATP-binding pocket of mTOR, and inhibits mTORC1/2 activity. (+)-Usnic acid inhibits the phosphorylation of mTOR downstream effectors: Akt (Ser473), 4EBP1, S6K, induces autophay, with anti-cancer activity[1]. (+)-Usnic acid possesses antimicrobial activity against a number of planktonic gram-positive bacteria, including Staphylococcus aureus, Enterococcus faecalis, and Enterococcus faecium[2]. Usnic acid, a lichen-derived secondary metabolite, has a unique dibenzofuran skeleton. Usnic acid has excellent anticancer and antimicrobial properties. Usnic acid significantly inhibits RANKL-mediated osteoclast formation and function by reducing the transcriptional and translational expression of NFATc1[1]. Usnic acid, a lichen-derived secondary metabolite, has a unique dibenzofuran skeleton. Usnic acid has excellent anticancer and antimicrobial properties. Usnic acid significantly inhibits RANKL-mediated osteoclast formation and function by reducing the transcriptional and translational expression of NFATc1[1].

Toxicarin

C23H22O7 (410.1365)

Bisbenzimide

C27H28N6O (452.2324)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents D020011 - Protective Agents > D011837 - Radiation-Protective Agents D004396 - Coloring Agents > D005456 - Fluorescent Dyes D011838 - Radiation-Sensitizing Agents Bisbenzimide. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=23491-52-3 (retrieved 2024-08-14) (CAS RN: 23491-52-3). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Mitoxantrone

C22H28N4O6 (444.2009)

Mitoxantrone is only found in individuals that have used or taken this drug. It is an anthracenedione-derived antineoplastic agent.Mitoxantrone, a DNA-reactive agent that intercalates into deoxyribonucleic acid (DNA) through hydrogen bonding, causes crosslinks and strand breaks. Mitoxantrone also interferes with ribonucleic acid (RNA) and is a potent inhibitor of topoisomerase II, an enzyme responsible for uncoiling and repairing damaged DNA. It has a cytocidal effect on both proliferating and nonproliferating cultured human cells, suggesting lack of cell cycle phase specificity. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01D - Cytotoxic antibiotics and related substances > L01DB - Anthracyclines and related substances C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor > C1748 - Topoisomerase Inhibitor C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D004791 - Enzyme Inhibitors Same as: D08224

Valspodar

C63H111N11O12 (1213.8413)

D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents > D003524 - Cyclosporins C1744 - Multidrug Resistance Modulator Same as: D06277

N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate

C19H41NO3S (363.2807)

Aziridine

C2H5N (43.0422)

Glucosidase, also known as ethyleneimine or azacyclopropane, is a member of the class of compounds known as aziridines. Aziridines are organic compounds containing a saturated three-member heterocycle with one amino group and two methylene groups. Glucosidase is soluble (in water) and a very strong basic compound (based on its pKa). Glucosidase can be found in soy bean and wild celery, which makes glucosidase a potential biomarker for the consumption of these food products. Glucosidases are glycoside hydrolase enzymes categorized under the EC number 3.2.1 . C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent

SARIN

C4H10FO2P (140.0402)

D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D009676 - Noxae > D011042 - Poisons > D002619 - Chemical Warfare Agents D004791 - Enzyme Inhibitors

Telomestatin

C26H14N8O7S (582.0706)

Telomestatin is a naturally occurring organic compound classified as a cyclic phenolphthioceramide derivative. It is isolated from the fermentation broth of microorganisms and is known for its antitumor properties. The name "telomestatin" reflects its primary mode of action, which is the inhibition of telomerase, an enzyme crucial for the maintenance of chromosome stability and cell proliferation, particularly in cancer cells where telomerase activity is often elevated. Telomerase is responsible for adding repetitive DNA sequences called telomeres to the ends of chromosomes, which prevents the loss of genetic material during DNA replication and cell division. By inhibiting telomerase, telomestatin interferes with the ability of cancer cells to divide and proliferate, making it a potential candidate for antitumor therapy. The compound's unique chemical structure allows it to bind specifically to the telomerase RNA component, thereby blocking the enzyme's activity. The discovery and study of telomestatin have contributed to the understanding of telomerase biology and the development of potential therapeutic strategies for cancer treatment.

Patupilone

C27H41NO6S (507.2654)

An epithilone that is epithilone D in which the double bond in the macrocyclic ring has been oxidised to the corresponding epoxide (the S,S stereoisomer). C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C273 - Antimitotic Agent D050258 - Mitosis Modulators > D050256 - Antimitotic Agents > D050257 - Tubulin Modulators D000970 - Antineoplastic Agents > D050256 - Antimitotic Agents

Quercetin 7-glucoside

C21H20O12 (464.0955)

Quercetin 7-glucoside, also known as quercimeritrin, is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Quercetin 7-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 7-glucoside can be found in a number of food items such as roman camomile, okra, dandelion, and cottonseed, which makes quercetin 7-glucoside a potential biomarker for the consumption of these food products. Quercimeritrin, isolated from the leaves of Ixeridium dentatum, exhibits significant amylase activity[1]. Quercimeritrin, isolated from the leaves of Ixeridium dentatum, exhibits significant amylase activity[1].

Tamibarotene

C22H25NO3 (351.1834)

Tamibarotene is only found in individuals that have used or taken this drug. It is a novel synthetic retinoid for acute promyelocytic leukaemia (APL). Tamibarotene is currently approved in Japan for treatment of recurrent APL, and is undergoing clinical trials in the United States.Tamibarotene is a specific agonist for retinoic acid receptor alpha/beta with possible binding to retinoid X receptors (RXR). C274 - Antineoplastic Agent > C2122 - Cell Differentiating Agent > C1934 - Differentiation Inducer C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C804 - Retinoic Acid Agent C308 - Immunotherapeutic Agent > C129820 - Antineoplastic Immunomodulating Agent Same as: D01418

carmofur

C11H16FN3O3 (257.1176)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BC - Pyrimidine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite D000970 - Antineoplastic Agents Same as: D01784 Carmofur (HCFU) is a rat recombinant acid ceramidase inhibitor with an IC50 of 29 nM. Carmofur is also a protease inhibitor of SARS-CoV-2 main protease (Mpro), fatty acid amide hydrolase (FAAH) and N-acylethanolamine acid amidase (NAAA). Carmofur has anti-cancer, anti-inflammatory and anti-virus activities, and can be used for the study of COVID-19 and acute lung injury (ALI)[1][2][3].

Cholinephosphorylneogalatriaosylceramide

C63H122N2O21P+ (1273.8277)

Benzyl 4-hydroxybenzoate

C14H12O3 (228.0786)

CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9646; ORIGINAL_PRECURSOR_SCAN_NO 9641 CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9607; ORIGINAL_PRECURSOR_SCAN_NO 9606 CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9641; ORIGINAL_PRECURSOR_SCAN_NO 9638 DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; CONFIDENCE standard compound; INTERNAL_ID 780; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9646; ORIGINAL_PRECURSOR_SCAN_NO 9641 CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4398; ORIGINAL_PRECURSOR_SCAN_NO 4397 CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4338; ORIGINAL_PRECURSOR_SCAN_NO 4336 CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4375; ORIGINAL_PRECURSOR_SCAN_NO 4373 CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4383; ORIGINAL_PRECURSOR_SCAN_NO 4379 CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9614; ORIGINAL_PRECURSOR_SCAN_NO 9611 CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4381; ORIGINAL_PRECURSOR_SCAN_NO 4379 CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9638; ORIGINAL_PRECURSOR_SCAN_NO 9635 CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9642; ORIGINAL_PRECURSOR_SCAN_NO 9638 CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4357; ORIGINAL_PRECURSOR_SCAN_NO 4355 D010592 - Pharmaceutic Aids > D011310 - Preservatives, Pharmaceutical > D010226 - Parabens Same as: D07518

Triethylamine

C6H15N (101.1204)

Triethylamine is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]") It is used as a food additive .

Temsirolimus

C56H87NO16 (1029.6025)

Temsirolimus is an intravenous drug for the treatment of renal cell carcinoma (RCC), developed by Wyeth Pharmaceuticals and approved by the FDA in late May 2007, and was also approved by the European Medicines Agency (EMEA) on November 2007. It is a derivative of sirolimus and is sold as Torisel. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01E - Protein kinase inhibitors > L01EG - Mammalian target of rapamycin (mtor) kinase inhibitors C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor > C61074 - Serine/Threonine Kinase Inhibitor C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C2201 - mTOR Inhibitor D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D004791 - Enzyme Inhibitors > D047428 - Protein Kinase Inhibitors D000970 - Antineoplastic Agents > D000091203 - MTOR Inhibitors Same as: D06068 Temsirolimus is an inhibitor of mTOR with an IC50 of 1.76 μM. Temsirolimus activates autophagy and prevents deterioration of cardiac function in animal model[8]. Temsirolimus is an inhibitor of mTOR with an IC50 of 1.76 μM. Temsirolimus activates autophagy and prevents deterioration of cardiac function in animal model[8].

Deforolimus

C53H84NO14P (989.5629)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01E - Protein kinase inhibitors > L01EG - Mammalian target of rapamycin (mtor) kinase inhibitors C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor > C61074 - Serine/Threonine Kinase Inhibitor C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C2201 - mTOR Inhibitor Same as: D08900

Tuberculostearic acid

C19H38O2 (298.2872)

Tuberculostearic acid is the characteristic fatty acid of acid-fast bacteria of the order Actinomycetales. (PMID 3329256). Tuberculostearic acid (TBSA) is a mycobacterial cell wall constituent that is possible to measure in plasma samples of patients with active tuberculosis. (PMID 14723350). Detection of tuberculostearic acid in cerebrospinal fluid by use of gas chromatography-mass spectrometry has proven to be a very rapid, sensitive, and specific test for tuberculous meningitis. (PMID 8438134). Tuberculostearic acid can also be found in Actinomycetales (PMID: 109465). Tuberculostearic acid is the characteristic fatty acid of acid-fast bacteria of the order Actinomycetales. (PMID 3329256)

Trabectedin

C39H43N3O11S (761.2618)

Trabectedin, also referred as ET-743 during its development, is a marine derived antitumoral agent discovered in the Carribean tunicate _Ecteinascidia turbinata_ and now produced synthetically. Trabectedin has a unique mechanism of action. It binds to the minor groove of DNA interfering with cell division and genetic transcription processes and DNA repair machinery. It is approved for use in Europe, Russia and South Korea for the treatment of advanced soft tissue sarcoma refractory to or unsuitable to receive anthracycline or ifosfamide chemotherapy. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01C - Plant alkaloids and other natural products C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D009676 - Noxae > D000477 - Alkylating Agents D000970 - Antineoplastic Agents

Citreorosein

C15H10O6 (286.0477)

Citreorosein is found in green vegetables. Citreorosein is found in roots of Polygonum cuspidatum (Japanese knotweed Found in roots of Polygonum cuspidatum (Japanese knotweed)

D-Phenylalanine

C9H11NO2 (165.079)

Flavouring ingredient. (±)-Phenylalanine is found in many foods, some of which are cucumber, green bell pepper, yellow bell pepper, and saskatoon berry.

3-amino-3-(4-hydroxyphenyl)propanoic acid

C9H11NO3 (181.0739)

A beta-amino acid comprising propionic acid having amino and 4-hydroxyphenyl groups attached at the 3-position.

Ellipticine

C17H14N2 (246.1157)

Ellipticine is a organic heterotetracyclic compound that is pyrido[4,3-b]carbazole carrying two methyl substituents at positions 5 and 11. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound, a polycyclic heteroarene and an indole alkaloid. Ellipticine is a potent antineoplastic agent. Ellipticine is a natural product found in Asparagus cochinchinensis, Aspergillus sclerotiorum, and other organisms with data available. A organic heterotetracyclic compound that is pyrido[4,3-b]carbazole carrying two methyl substituents at positions 5 and 11. Ellipticine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=519-23-3 (retrieved 2024-06-29) (CAS RN: 519-23-3). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Ellipticine (NSC 71795) is a potent antineoplastic agent; inhibits DNA topoisomerase II activities. Ellipticine (NSC 71795) is a potent antineoplastic agent; inhibits DNA topoisomerase II activities.

Lysionotin

C18H16O7 (344.0896)

Nevadensin is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 8 and 4 and hydroxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It is functionally related to a flavone. It is a conjugate acid of a nevadensin-7-olate. Nevadensin is a natural product found in Calanticaria bicolor, Gardenia resinifera, and other organisms with data available. A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 8 and 4 and hydroxy groups at positions 5 and 7 respectively. Nevadensin is a naturally occurring selective inhibitor of human carboxylesterase 1 (hCE1) with an IC50 of 2.64 μM. Nevadensin has a variety of pharmacological effects such as anti-mycobacterium tuberculosis activities, antitussive, anti-inflammatory and anti-hypertensive[1][2]. Nevadensin is a naturally occurring selective inhibitor of human carboxylesterase 1 (hCE1) with an IC50 of 2.64 μM. Nevadensin has a variety of pharmacological effects such as anti-mycobacterium tuberculosis activities, antitussive, anti-inflammatory and anti-hypertensive[1][2].

Pyrazinamide

C5H5N3O (123.0433)

Pyrazinamide is only found in individuals that have used or taken this drug. It is a pyrazine that is used therapeutically as an antitubercular agent.Pyrazinamide is an important sterilizing prodrug that shortens tuberculosis (TB) therapy. However, the mechanism of action of pyrazinamide is poorly understood because of its unusual properties. In literature it has been written that the pyrazinoic acid (POA), the active moiety of pyrazinamide, disrupted membrane energetics and inhibited membrane transport function at acid pH in Mycobacterium tuberculosis. The antimycobacterial activity appears to partly depend on conversion of the drug to POA. Susceptible strains of M. tuberculosis produce pyrazinamidase, an enzyme that deaminates pyrazinamide to POA, and the vitro susceptibility of a given strain of the organism appears to correspond to its pyrazinamidase activity. Experimental evidence suggests that pyrazinamide diffuses into M. tuberculosis in a passive manner, is converted into POA by pyrazinamidase, and because of an inefficient efflux system, accumulates in huge amounts in the bacterial cytoplasm. The accumulation of POA lowers the intracellular pH to a suboptimal level that is likely to inactivate a vital target enzyme such as fatty acid synthase. Recent studies (2007) demonstrated that pyrazinamide and its analogs inhibit the activity of purified FAS I. J - Antiinfectives for systemic use > J04 - Antimycobacterials > J04A - Drugs for treatment of tuberculosis D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents C254 - Anti-Infective Agent > C52588 - Antibacterial Agent > C280 - Antitubercular Agent COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Oxybenzone

C14H12O3 (228.0786)

Oxybenzone is an organic compound used in sunscreens. It is a derivative of benzophenone. It forms colorless crystals that are readily soluble in most organic solvents. It is used as an ingredient in sunscreen and other cosmetics because it absorbs UV-A ultraviolet rays. D020011 - Protective Agents > D011837 - Radiation-Protective Agents > D013473 - Sunscreening Agents C1892 - Chemopreventive Agent > C851 - Sunscreen D003879 - Dermatologic Agents D003358 - Cosmetics Same as: D05309

Pelargonin

C27H31O15+ (595.1663)

Pelargonin is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Pelargonin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonin can be found in a number of food items such as green bean, grass pea, pomegranate, and yellow wax bean, which makes pelargonin a potential biomarker for the consumption of these food products. Pelargonin is an anthocyanin. It is the 3,5-O-diglucoside of pelargonidin . Pelargonin, also known as pelargonin chloride (CAS: 17334-58-6), belongs to the class of organic compounds known as anthocyanidin-5-O-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Pelargonin is a pigment found in barberries, the petals of the scarlet pelargonium flower pomegranates, and red wine. Pelargonin is found in common bean.

Quercimeritrin

C21H20O12 (464.0955)

Quercimeritrin, isolated from the leaves of Ixeridium dentatum, exhibits significant amylase activity[1]. Quercimeritrin, isolated from the leaves of Ixeridium dentatum, exhibits significant amylase activity[1].

(-)-Haematoxylin

C16H14O6 (302.079)

D004396 - Coloring Agents

Deforolimus

C53H84NO14P (989.5629)

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

C25H40N2O6S (496.2607)

Arabinofuranosylcytosine

C9H13N3O5 (243.0855)

Isolated from the mushroom Xerocomus nigromaculatus of unknown palatability This compound has been identified in human blood as reported by (PMID: 31557052 ). Arabinofuranosylcytosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Arabinofuranosylcytosine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. Arabinofuranosylcytosine (Ara-C), also known as cytarabine, is a chemotherapeutic agent that is widely used in the treatment of various types of cancer, particularly hematological malignancies such as acute myeloid leukemia (AML) and chronic myeloid leukemia (CML). The biological functions of Ara-C are primarily related to its antineoplastic properties, which are derived from its mechanism of action within the cell. Here is a detailed description of its biological functions: 1. **Inhibition of DNA Synthesis**: Ara-C functions as a nucleoside analog, which means it resembles the natural building blocks of DNA. Once inside the cell, Ara-C is converted to its active metabolite, araCTP (arabinofuranosylcytosine triphosphate). AraCTP competes with the natural deoxycytidine triphosphate (dCTP) for incorporation into the growing DNA chain during the S phase of the cell cycle. Because Ara-C lacks a 3'-hydroxyl group, its incorporation into DNA leads to chain termination, effectively stopping DNA synthesis. 2. **Cell Cycle Specificity**: Ara-C is most effective against cells that are actively dividing. Since it targets cells in the S phase of the cell cycle, it is particularly harmful to rapidly dividing cancer cells, which often spend a significant portion of their cycle in this phase. 3. **Inhibition of DNA Repair**: Beyond its direct effect on DNA synthesis, Ara-C can also interfere with DNA repair mechanisms. This is because the incorporation of Ara-C into DNA can cause mispairing and induce DNA damage, which the cell may be unable to repair properly. 4. **Cell Death Induction**: The inhibition of DNA synthesis and the induction of DNA damage can lead to cell death through apoptosis or necrosis. Cells that cannot replicate their DNA or repair the damage caused by Ara-C activation are programmed to die, which is a desirable outcome in the context of cancer treatment. 5. **Immune System Modulation**: In some cases, Ara-C can also modulate the immune system, although this is not its primary function. It can affect the function and proliferation of immune cells, which can have implications for both its therapeutic effects and side effects. 6. **Enzymatic Conversion**: Ara-C must be activated within the cell by the enzyme deoxycytidine kinase (dCK), which phosphorylates it to Ara-CMP (monophosphate), then to Ara-CDP (diphosphate), and finally to Ara-CTP. The efficiency of this conversion can vary between different types of cancer cells and normal cells, contributing to the selectivity of Ara-C's action. 7. **Cross-Linking Potential**: Although less common, Ara-C can also form cross-links with DNA, further complicating DNA structure and function, which can contribute to its cytotoxic effects. The biological functions of Ara-C are complex and can vary depending on the dose, the specific cancer type, and the individual patient's metabolism. Its use is carefully monitored in clinical settings due to its potential for significant side effects, including myelosuppression (decreased production of blood cells), gastrointestinal toxicity, and central nervous system toxicity.

Bryo 1

C47H68O17 (904.4456)

Carmofur

C11H16FN3O3 (257.1176)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BC - Pyrimidine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite D000970 - Antineoplastic Agents Carmofur (HCFU) is a rat recombinant acid ceramidase inhibitor with an IC50 of 29 nM. Carmofur is also a protease inhibitor of SARS-CoV-2 main protease (Mpro), fatty acid amide hydrolase (FAAH) and N-acylethanolamine acid amidase (NAAA). Carmofur has anti-cancer, anti-inflammatory and anti-virus activities, and can be used for the study of COVID-19 and acute lung injury (ALI)[1][2][3].

Cyclosporin A

C62H111N11O12 (1201.8413)

Itopride

C20H26N2O4 (358.1892)

A - Alimentary tract and metabolism > A03 - Drugs for functional gastrointestinal disorders > A03F - Propulsives > A03FA - Propulsives C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor

Rifampicin

C43H58N4O12 (822.4051)

Scarlet red

C24H20N4O (380.1637)

D004396 - Coloring Agents

Tyrosine

C9H11NO3 (181.0739)

COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS L-Tyrosine is a non-essential amino acid which can inhibit citrate synthase activity in the posterior cortex. L-Tyrosine is a non-essential amino acid which can inhibit citrate synthase activity in the posterior cortex.

FA 9:0

C9H18O2 (158.1307)

D000890 - Anti-Infective Agents > D000935 - Antifungal Agents Nonanoic acid is a naturally-occurring saturated fatty acid with nine carbon atoms. Nonanoic acid significantly reduces bacterial translocation, enhances antibacterial activity, and remarkably increases the secretion of porcine β-defensins 1 (pBD-1) and pBD-2[1]. Nonanoic acid is a naturally-occurring saturated fatty acid with nine carbon atoms. Nonanoic acid significantly reduces bacterial translocation, enhances antibacterial activity, and remarkably increases the secretion of porcine β-defensins 1 (pBD-1) and pBD-2[1].

Valine

C5H11NO2 (117.079)

COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS L-Valine (Valine) is a new nonlinear semiorganic material[1]. L-Valine (Valine) is a new nonlinear semiorganic material[1].

hydrochlorothiazide

C7H8ClN3O4S2 (296.9645)

C - Cardiovascular system > C03 - Diuretics > C03A - Low-ceiling diuretics, thiazides > C03AA - Thiazides, plain D045283 - Natriuretic Agents > D004232 - Diuretics > D049993 - Sodium Chloride Symporter Inhibitors C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49185 - Thiazide Diuretic D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 2610 D049990 - Membrane Transport Modulators

Monocrotaline

C16H23NO6 (325.1525)

Monocrotaline is a pyrrolizidine alkaloid. Monocrotaline is a natural product found in Crotalaria novae-hollandiae, Crotalaria recta, and other organisms with data available. A pyrrolizidine alkaloid and a toxic plant constituent that poisons livestock and humans through the ingestion of contaminated grains and other foods. The alkaloid causes pulmonary artery hypertension, right ventricular hypertrophy, and pathological changes in the pulmonary vasculature. Significant attenuation of the cardiopulmonary changes are noted after oral magnesium treatment. Origin: Plant; SubCategory_DNP: Alkaloids derived from ornithine, Pyrrolizidine alkaloids relative retention time with respect to 9-anthracene Carboxylic Acid is 0.154 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.142 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.145 Monocrotaline is an 11-membered macrocyclic pyrrolizidine alkaloid. Monocrotaline inhibits OCT-1 and OCT-2 with IC50s of 36.8 μM and 1.8 mM, respectively. Monocrotaline has antitumor activity and is cytotoxic to hepatocellular carcinoma cells. Monocrotaline is used to induce a model of pulmonary hypertension in rodents. [2][6][8]. Monocrotaline is an 11-membered macrocyclic pyrrolizidine alkaloid. Monocrotaline inhibits OCT-1 and OCT-2 with IC50s of 36.8 μM and 1.8 mM, respectively. Monocrotaline has antitumor activity and is cytotoxic to hepatocellular carcinoma cells. Monocrotaline is used to induce a model of pulmonary hypertension in rodents. [2][6][8].

anthraglycoside B

C21H20O10 (432.1056)

Emodin 8-glucoside is a dihydroxyanthraquinone. Emodin-8-glucoside is a natural product found in Rheum palmatum, Rumex patientia, and other organisms with data available. See also: Reynoutria multiflora root (has part). Emodin-1-O-β-D-glucopyranoside, isolated from medicinal plant Polygonum cuspidatum Sieb. & Zucc, is a potent and noncompetitive bacterial neuraminidase (BNA) inhibitor with an IC50 of 0.85 μM[1]. Emodin-1-O-β-D-glucopyranoside, isolated from medicinal plant Polygonum cuspidatum Sieb. & Zucc, is a potent and noncompetitive bacterial neuraminidase (BNA) inhibitor with an IC50 of 0.85 μM[1]. Emodin-8-glucoside is an anthraquinone derivative isolated from Aloe vera, binds to minor groove of DNA[1]. Emodin-8-glucoside is an anthraquinone derivative isolated from Aloe vera, binds to minor groove of DNA[1].

Quercimeritrin

C21H20O12 (464.0955)

Quercetin 7-O-beta-D-glucoside is a quercetin O-glucoside in which a glucosyl residue is attached at position 7 of quercetin via a beta-glycosidic linkage. It has a role as an antioxidant and a metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of flavonols, a tetrahydroxyflavone and a quercetin O-glucoside. Quercimeritrin is a natural product found in Salix atrocinerea, Dendroviguiera sphaerocephala, and other organisms with data available. See also: Chamomile (part of). Quercimeritrin, isolated from the leaves of Ixeridium dentatum, exhibits significant amylase activity[1]. Quercimeritrin, isolated from the leaves of Ixeridium dentatum, exhibits significant amylase activity[1].

UsnicAcid

C18H16O7 (344.0896)

(-)-usnic acid is the (-)-enantiomer of usnic acid. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a conjugate acid of a (-)-usnic acid(2-). It is an enantiomer of a (+)-usnic acid. Usnic acid is a furandione found uniquely in lichen that is used widely in cosmetics, deodorants, toothpaste and medicinal creams as well as some herbal products. Taken orally, usnic acid can be toxic and has been linked to instances of clinically apparent, acute liver injury. (-)-Usnic acid is a natural product found in Dactylina arctica, Evernia divaricata, and other organisms with data available. The (-)-enantiomer of usnic acid. (+)-Usnic acid is isolated from isolated from lichens, binds at the ATP-binding pocket of mTOR, and inhibits mTORC1/2 activity. (+)-Usnic acid inhibits the phosphorylation of mTOR downstream effectors: Akt (Ser473), 4EBP1, S6K, induces autophay, with anti-cancer activity[1]. (+)-Usnic acid possesses antimicrobial activity against a number of planktonic gram-positive bacteria, including Staphylococcus aureus, Enterococcus faecalis, and Enterococcus faecium[2]. (+)-Usnic acid is isolated from isolated from lichens, binds at the ATP-binding pocket of mTOR, and inhibits mTORC1/2 activity. (+)-Usnic acid inhibits the phosphorylation of mTOR downstream effectors: Akt (Ser473), 4EBP1, S6K, induces autophay, with anti-cancer activity[1]. (+)-Usnic acid possesses antimicrobial activity against a number of planktonic gram-positive bacteria, including Staphylococcus aureus, Enterococcus faecalis, and Enterococcus faecium[2]. (+)-Usnic acid is isolated from isolated from lichens, binds at the ATP-binding pocket of mTOR, and inhibits mTORC1/2 activity. (+)-Usnic acid inhibits the phosphorylation of mTOR downstream effectors: Akt (Ser473), 4EBP1, S6K, induces autophay, with anti-cancer activity[1]. (+)-Usnic acid possesses antimicrobial activity against a number of planktonic gram-positive bacteria, including Staphylococcus aureus, Enterococcus faecalis, and Enterococcus faecium[2]. (+)-Usnic acid is isolated from isolated from lichens, binds at the ATP-binding pocket of mTOR, and inhibits mTORC1/2 activity. (+)-Usnic acid inhibits the phosphorylation of mTOR downstream effectors: Akt (Ser473), 4EBP1, S6K, induces autophay, with anti-cancer activity[1]. (+)-Usnic acid possesses antimicrobial activity against a number of planktonic gram-positive bacteria, including Staphylococcus aureus, Enterococcus faecalis, and Enterococcus faecium[2].

Emodin 8-glucoside

C21H20O10 (432.1056)

Emodin-1-O-β-D-glucopyranoside, isolated from medicinal plant Polygonum cuspidatum Sieb. & Zucc, is a potent and noncompetitive bacterial neuraminidase (BNA) inhibitor with an IC50 of 0.85 μM[1]. Emodin-1-O-β-D-glucopyranoside, isolated from medicinal plant Polygonum cuspidatum Sieb. & Zucc, is a potent and noncompetitive bacterial neuraminidase (BNA) inhibitor with an IC50 of 0.85 μM[1]. Emodin-8-glucoside is an anthraquinone derivative isolated from Aloe vera, binds to minor groove of DNA[1]. Emodin-8-glucoside is an anthraquinone derivative isolated from Aloe vera, binds to minor groove of DNA[1].

Hematoxylin

C16H14O6 (302.079)

relative retention time with respect to 9-anthracene Carboxylic Acid is 0.308 D004396 - Coloring Agents relative retention time with respect to 9-anthracene Carboxylic Acid is 0.309

Itopride

C20H26N2O4 (358.1892)

A - Alimentary tract and metabolism > A03 - Drugs for functional gastrointestinal disorders > A03F - Propulsives > A03FA - Propulsives C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor

Rifampicin

C43H58N4O12 (822.4051)

A member of the class of rifamycins that is a a semisynthetic antibiotic derived from Amycolatopsis rifamycinica (previously known as Amycolatopsis mediterranei and Streptomyces mediterranei). J - Antiinfectives for systemic use > J04 - Antimycobacterials > J04A - Drugs for treatment of tuberculosis > J04AB - Antibiotics relative retention time with respect to 9-anthracene Carboxylic Acid is 1.201 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.200 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.202 Acquisition and generation of the data is financially supported by the Max-Planck-Society IPB_RECORD: 2361; CONFIDENCE confident structure

Ginsenoside Rg1

C42H72O14 (800.4922)

Isolated from ginseng. (20E)-Ginsenoside F4 is found in tea. D002491 - Central Nervous System Agents Ginsenoside Rg1 is one of the major active components of Panax ginseng. Ginsenoside Rg1 ameliorates the impaired cognitive function, displays promising effects by reducing cerebral Aβ levels. Ginsenoside Rg1 also reduces NF-κB nuclear translocation. Ginsenoside Rg1 is one of the major active components of Panax ginseng. Ginsenoside Rg1 ameliorates the impaired cognitive function, displays promising effects by reducing cerebral Aβ levels. Ginsenoside Rg1 also reduces NF-κB nuclear translocation.

Lysionotin

C18H16O7 (344.0896)

Nevadensin is a naturally occurring selective inhibitor of human carboxylesterase 1 (hCE1) with an IC50 of 2.64 μM. Nevadensin has a variety of pharmacological effects such as anti-mycobacterium tuberculosis activities, antitussive, anti-inflammatory and anti-hypertensive[1][2]. Nevadensin is a naturally occurring selective inhibitor of human carboxylesterase 1 (hCE1) with an IC50 of 2.64 μM. Nevadensin has a variety of pharmacological effects such as anti-mycobacterium tuberculosis activities, antitussive, anti-inflammatory and anti-hypertensive[1][2].

Anthraquinone

C14H8O2 (208.0524)

Anthraquinone appears as yellow crystals or powder. (NTP, 1992) 9,10-anthraquinone is an anthraquinone that is anthracene in which positions 9 and 10 have been oxidised to carbonyls. Anthraquinone is a natural product found in Annona muricata, Casearia membranacea, and other organisms with data available. Anthraquinone is a polycyclic aromatic hydrocarbon derived from anthracene or phthalic anhydride. Anthraquinone is used in the manufacture of dyes, in the textile and pulp industries, and as a bird repellant. Compounds based on ANTHRACENES which contain two KETONES in any position. Substitutions can be in any position except on the ketone groups. Anthraquinone is used as a precursor for dye formation. Anthraquinone is used as a precursor for dye formation.

Indolin-2-one

C8H7NO (133.0528)

1,3-Dihydro-(2H)-indol-2-one, also known as 2-oxindole or 2-indolinone, belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Indolin-2-one is an indolinone carrying an oxo group at position 2. It is an indolinone and a gamma-lactam. Oxindole is a natural product found in Penicillium with data available. COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Oxindole (Indolin-2-one) is an aromatic heterocyclic building block. 2-indolinone derivatives have become lead compounds in the research of kinase inhibitors. Oxindole (Indolin-2-one) is an aromatic heterocyclic building block. 2-indolinone derivatives have become lead compounds in the research of kinase inhibitors.

amlodipine

C20H25ClN2O5 (408.1452)

C - Cardiovascular system > C08 - Calcium channel blockers > C08C - Selective calcium channel blockers with mainly vascular effects > C08CA - Dihydropyridine derivatives C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 1544

Perindopril

C19H32N2O5 (368.2311)

C - Cardiovascular system > C09 - Agents acting on the renin-angiotensin system > C09A - Ace inhibitors, plain > C09AA - Ace inhibitors, plain D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D000806 - Angiotensin-Converting Enzyme Inhibitors C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent C471 - Enzyme Inhibitor > C783 - Protease Inhibitor > C247 - ACE Inhibitor D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3026 Perindopril (S-9490) is an orally available, long-acting angiotensin-converting enzyme (ACE) inhibitor. Perindopril inhibits inflammatory cell influx and intimal thickening, preserving elastin on the inside of the aorta. Perindopril effectively inhibits experimental abdominal aortic aneurysm (AAA) formation in a rat model and reduces pulmonary vasoconstriction in rats with pulmonary hypertension[1][2][3][4].

Propoxyphene

C22H29NO2 (339.2198)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AC - Diphenylpropylamine derivatives D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent D002491 - Central Nervous System Agents > D000700 - Analgesics CONFIDENCE standard compound; EAWAG_UCHEM_ID 3344

BISOPROLOL

C18H31NO4 (325.2253)

C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AB - Beta blocking agents, selective C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents CONFIDENCE Reference Standard (Level 1)

hydrochlorothiazide

C7H8ClN3O4S2 (296.9645)

C - Cardiovascular system > C03 - Diuretics > C03A - Low-ceiling diuretics, thiazides > C03AA - Thiazides, plain D045283 - Natriuretic Agents > D004232 - Diuretics > D049993 - Sodium Chloride Symporter Inhibitors C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49185 - Thiazide Diuretic D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D049990 - Membrane Transport Modulators CONFIDENCE Reference Standard (Level 1)

Tyrosine

C9H11NO3 (181.0739)

An alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring. Annotation level-2 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 56 COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 3 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.053 Acquisition and generation of the data is financially supported by the Max-Planck-Society L-Tyrosine is a non-essential amino acid which can inhibit citrate synthase activity in the posterior cortex. L-Tyrosine is a non-essential amino acid which can inhibit citrate synthase activity in the posterior cortex.

cromolyn

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

Daunorubicin

C27H29NO10 (527.1791)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01D - Cytotoxic antibiotics and related substances > L01DB - Anthracyclines and related substances C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C259 - Antineoplastic Antibiotic C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor > C1748 - Topoisomerase Inhibitor C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent A natural product found in Actinomadura roseola. D004791 - Enzyme Inhibitors

Diphenoxylate

C30H32N2O2 (452.2464)

A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07D - Antipropulsives > A07DA - Antipropulsives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics C78276 - Agent Affecting Digestive System or Metabolism > C266 - Antidiarrheal Agent D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D005765 - Gastrointestinal Agents > D000930 - Antidiarrheals

Salmeterol

C25H37NO4 (415.2722)

R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03A - Adrenergics, inhalants > R03AC - Selective beta-2-adrenoreceptor agonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C319 - Bronchodilator D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents Salmeterol (GR33343X) is a potent and selective human β2 adrenoceptor agonist. Salmeterol shows potent stimulation of cAMP accumulation in CHO cells expressing human β2, β1 and β3 adrenoceptors with pEC50s of 9.6, 6.1, and 5.9, respectively[1].

Histamine

C5H9N3 (111.0796)

A member of the class of imidazoles that is 1H-imidazole substituted at position C-4 by a 2-aminoethyl group. D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D017442 - Histamine Agonists C308 - Immunotherapeutic Agent > C2139 - Immunostimulant COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; NTYJJOPFIAHURM_STSL_0126_Histamine_2000fmol_180506_S2_LC02_MS02_210; 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. CONFIDENCE standard compound; INTERNAL_ID 5309 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.042 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.041 Histamine is an organic nitrogenous compound involved in local immune responses as well as regulating physiological function in the gut and acting as a neurotransmitter. Histamine is an organic nitrogenous compound involved in local immune responses as well as regulating physiological function in the gut and acting as a neurotransmitter. Histamine is an organic nitrogenous compound involved in local immune responses as well as regulating physiological function in the gut and acting as a neurotransmitter.

10-Hydroxycamptothecin

C20H16N2O5 (364.1059)

SubCategory_DNP: : Alkaloids derived from anthranilic acid, Quinoline alkaloids relative retention time with respect to 9-anthracene Carboxylic Acid is 0.944 D000970 - Antineoplastic Agents relative retention time with respect to 9-anthracene Carboxylic Acid is 0.947 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.929 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.928 (S)-10-Hydroxycamptothecin (10-HCPT;10-Hydroxycamptothecin) is a DNA topoisomerase I inhibitor of isolated from the Chinese plant Camptotheca accuminata. (S)-10-Hydroxycamptothecin exhibits a remarkable apoptosis-inducing effect. (S)-10-Hydroxycamptothecin has the potential for hepatoma, gastric carcinoma, colon cancer and leukaemia treatment[1][2][3][4]. (S)-10-Hydroxycamptothecin (10-HCPT;10-Hydroxycamptothecin) is a DNA topoisomerase I inhibitor of isolated from the Chinese plant Camptotheca accuminata. (S)-10-Hydroxycamptothecin exhibits a remarkable apoptosis-inducing effect. (S)-10-Hydroxycamptothecin has the potential for hepatoma, gastric carcinoma, colon cancer and leukaemia treatment[1][2][3][4].

busulfan

C6H14O6S2 (246.0232)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AB - Alkyl sulfonates C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D000970 - Antineoplastic Agents > D019653 - Myeloablative Agonists D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D009676 - Noxae > D000477 - Alkylating Agents

FLUOCINONIDE

C26H32F2O7 (494.2116)

C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AA - Corticosteroids D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07A - Corticosteroids, plain > D07AC - Corticosteroids, potent (group iii) D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents D018926 - Anti-Allergic Agents

Anastrozole

C17H19N5 (293.164)

L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02B - Hormone antagonists and related agents > L02BG - Aromatase inhibitors D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D065088 - Steroid Synthesis Inhibitors D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor D004791 - Enzyme Inhibitors > D065088 - Steroid Synthesis Inhibitors > D047072 - Aromatase Inhibitors C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1740 - Aromatase Inhibitor C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D000970 - Antineoplastic Agents

ifosfamide

C7H15Cl2N2O2P (260.0248)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AA - Nitrogen mustard analogues D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D009676 - Noxae > D000477 - Alkylating Agents

glimepiride

C24H34N4O5S (490.225)

A - Alimentary tract and metabolism > A10 - Drugs used in diabetes > A10B - Blood glucose lowering drugs, excl. insulins > A10BB - Sulfonylureas C78276 - Agent Affecting Digestive System or Metabolism > C29711 - Anti-diabetic Agent > C97936 - Sulfonylurea Antidiabetic Agent D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D007004 - Hypoglycemic Agents CONFIDENCE standard compound; INTERNAL_ID 2355 CONFIDENCE standard compound; INTERNAL_ID 8512

phenylbutazone

C19H20N2O2 (308.1525)

M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AA - Butylpyrazolidines A member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-dione carrying a butyl group at the 4-position. C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents

thiamphenicol

C12H15Cl2NO5S (355.0048)

J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01B - Amphenicols > J01BA - Amphenicols D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C254 - Anti-Infective Agent > C258 - Antibiotic C784 - Protein Synthesis Inhibitor

niflumic acid

C13H9F3N2O2 (282.0616)

M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors

2-Deoxyguanosine

C10H13N5O4 (267.0967)

A purine 2-deoxyribonucleoside having guanine as the nucleobase. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS 2’-Deoxyguanosine (Deoxyguanosine) is a purine nucleoside with a variety of biological activities. 2’-Deoxyguanosine can induce DNA division in mouse thymus cells. 2’-Deoxyguanosine is a potent cell division inhibitor in plant cells[1][2][3]. 2'-Deoxyguanosine (Deoxyguanosine) is deoxyguanosine.

loperamide

C29H33ClN2O2 (476.223)

A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07D - Antipropulsives > A07DA - Antipropulsives C78276 - Agent Affecting Digestive System or Metabolism > C266 - Antidiarrheal Agent D005765 - Gastrointestinal Agents > D000930 - Antidiarrheals CONFIDENCE standard compound; INTERNAL_ID 2504 CONFIDENCE standard compound; INTERNAL_ID 8489

2-FUROIC ACID

C5H4O3 (112.016)

A furoic acid having the carboxylic acid group located at position 2. 2-Furoic acid (Furan-2-carboxylic acid) is an organic compound produced through furfural oxidation[1]. 2-Furoic acid exhibits hypolipidemic effet, lowers both serum cholesterol and serum triglyceride levels in rats[2]. 2-Furoic acid (Furan-2-carboxylic acid) is an organic compound produced through furfural oxidation[1]. 2-Furoic acid exhibits hypolipidemic effet, lowers both serum cholesterol and serum triglyceride levels in rats[2]. 2-Furoic acid (Furan-2-carboxylic acid) is an organic compound produced through furfural oxidation[1]. 2-Furoic acid exhibits hypolipidemic effet, lowers both serum cholesterol and serum triglyceride levels in rats[2].

Terephthalic acid

C8H6O4 (166.0266)

D000975 - Antioxidants > D016166 - Free Radical Scavengers D020011 - Protective Agents > D000975 - Antioxidants Terephthalic acid is one isomer of the three phthalic, a precursor to the polyester PET, used to make clothing and plastic bottles. Terephthalic acid is one isomer of the three phthalic, a precursor to the polyester PET, used to make clothing and plastic bottles.

Benazepril

C24H28N2O5 (424.1998)

C - Cardiovascular system > C09 - Agents acting on the renin-angiotensin system > C09A - Ace inhibitors, plain > C09AA - Ace inhibitors, plain D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D000806 - Angiotensin-Converting Enzyme Inhibitors C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent C471 - Enzyme Inhibitor > C783 - Protease Inhibitor > C247 - ACE Inhibitor D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents

formoterol

C19H24N2O4 (344.1736)

R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03C - Adrenergics for systemic use > R03CC - Selective beta-2-adrenoreceptor agonists R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03A - Adrenergics, inhalants > R03AC - Selective beta-2-adrenoreceptor agonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Lamivudine

C8H11N3O3S (229.0521)

J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AF - Nucleoside and nucleotide reverse transcriptase inhibitors C471 - Enzyme Inhibitor > C1589 - Reverse Transcriptase Inhibitor > C97452 - Nucleoside Reverse Transcriptase Inhibitor D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D018894 - Reverse Transcriptase Inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D044966 - Anti-Retroviral Agents D009676 - Noxae > D000963 - Antimetabolites > D015224 - Dideoxynucleosides D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors C254 - Anti-Infective Agent > C281 - Antiviral Agent CONFIDENCE standard compound; INTERNAL_ID 903; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1726; ORIGINAL_PRECURSOR_SCAN_NO 1725 CONFIDENCE standard compound; INTERNAL_ID 903; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1732; ORIGINAL_PRECURSOR_SCAN_NO 1730 CONFIDENCE standard compound; INTERNAL_ID 903; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1745; ORIGINAL_PRECURSOR_SCAN_NO 1743 CONFIDENCE standard compound; INTERNAL_ID 903; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1734; ORIGINAL_PRECURSOR_SCAN_NO 1733 CONFIDENCE standard compound; INTERNAL_ID 903; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1740; ORIGINAL_PRECURSOR_SCAN_NO 1736 CONFIDENCE standard compound; INTERNAL_ID 903; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1743; ORIGINAL_PRECURSOR_SCAN_NO 1741 Lamivudine (BCH-189) is an orally active nucleoside reverse transcriptase inhibitor (NRTI). Lamivudine can inhibit HIV reverse transcriptase 1/2 and also the reverse transcriptase of hepatitis B virus. Lamivudine salicylate can penetrate the CNS[1][2].

Olmesartan

C24H26N6O3 (446.2066)

C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C66930 - Angiotensin II Receptor Antagonist D057911 - Angiotensin Receptor Antagonists > D047228 - Angiotensin II Type 1 Receptor Blockers COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Olmesartan (RNH-6270) is an angiotensin II receptor (AT1R) antagonist used to treat high blood pressure[1][2].

rabeprazole

C18H21N3O3S (359.1304)

A - Alimentary tract and metabolism > A02 - Drugs for acid related disorders > A02B - Drugs for peptic ulcer and gastro-oesophageal reflux disease (gord) > A02BC - Proton pump inhibitors C78276 - Agent Affecting Digestive System or Metabolism > C29701 - Anti-ulcer Agent > C29723 - Proton Pump Inhibitor D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents D004791 - Enzyme Inhibitors > D054328 - Proton Pump Inhibitors

tegafur

C8H9FN2O3 (200.0597)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BC - Pyrimidine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite C471 - Enzyme Inhibitor > C2021 - Thymidylate Synthase Inhibitor D009676 - Noxae > D000963 - Antimetabolites D000970 - Antineoplastic Agents Same as: D01244 Tegafur (FT 207; NSC 148958) is a chemotherapeutic 5-FU proagent used in the treatment of cancers; is a component of tegafur-uracil.

Rifampin

C43H58N4O12 (822.4051)

J - Antiinfectives for systemic use > J04 - Antimycobacterials > J04A - Drugs for treatment of tuberculosis > J04AB - Antibiotics D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007917 - Leprostatic Agents D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D012294 - Rifamycins C254 - Anti-Infective Agent > C52588 - Antibacterial Agent > C280 - Antitubercular Agent D065693 - Cytochrome P-450 Enzyme Inducers > D065697 - Cytochrome P-450 CYP2C19 Inducers D065693 - Cytochrome P-450 Enzyme Inducers > D065695 - Cytochrome P-450 CYP2B6 Inducers D065693 - Cytochrome P-450 Enzyme Inducers > D065698 - Cytochrome P-450 CYP2C9 Inducers D065693 - Cytochrome P-450 Enzyme Inducers > D065696 - Cytochrome P-450 CYP2C8 Inducers D065693 - Cytochrome P-450 Enzyme Inducers > D065701 - Cytochrome P-450 CYP3A Inducers D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors C471 - Enzyme Inhibitor > C25995 - RNA Polymerase Inhibitor

chlorzoxazone

C7H4ClNO2 (168.9931)

M - Musculo-skeletal system > M03 - Muscle relaxants > M03B - Muscle relaxants, centrally acting agents > M03BB - Oxazol, thiazine, and triazine derivatives D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant D002491 - Central Nervous System Agents COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Beclometasone dipropionate

C28H37ClO7 (520.2228)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents D000893 - Anti-Inflammatory Agents

Citreorosein

C15H10O6 (286.0477)

4-(4-aminophenyl)aniline

C12H12N2 (184.1)

CONFIDENCE standard compound; INTERNAL_ID 2433

Esbiothrin

C19H26O3 (302.1882)

D010575 - Pesticides > D007306 - Insecticides > D000487 - Allethrins D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins D016573 - Agrochemicals CONFIDENCE standard compound; INTERNAL_ID 2459

Leukotriene C4

C30H47N3O9S (625.3033)

A leukotriene that is (5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic acid in which a glutathionyl group is attached at position 6 via a sulfide linkage.

Ethambutol

C10H24N2O2 (204.1838)

J - Antiinfectives for systemic use > J04 - Antimycobacterials > J04A - Drugs for treatment of tuberculosis D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents C254 - Anti-Infective Agent > C52588 - Antibacterial Agent > C280 - Antitubercular Agent CONFIDENCE standard compound; INTERNAL_ID 4; HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu) CONFIDENCE Reference Standard (Level 1); HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu); Flow Injection CONFIDENCE Reference Standard (Level 1); HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu) Flow Injection; CONFIDENCE Reference Standard (Level 1); HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

Prostaglandin D2

C20H32O5 (352.225)

A member of the class of prostaglandins D that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5Z,9alpha,13E,15S- stereoisomer).

Pelargonin

C27H31O15+ (595.1663)

Azacitidine

C8H12N4O5 (244.0808)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BC - Pyrimidine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite C471 - Enzyme Inhibitor > C2083 - DNA Methyltransferase Inhibitor C274 - Antineoplastic Agent > C132686 - Demethylating Agent D009676 - Noxae > D000963 - Antimetabolites D000970 - Antineoplastic Agents D004791 - Enzyme Inhibitors 5-Azacytidine (Azacitidine; 5-AzaC; Ladakamycin) is a nucleoside analogue of cytidine that specifically inhibits DNA methylation. 5-Azacytidine is incorporated into DNA to covalently trap DNA methyltransferases and contributes to reverse epigenetic changes[1][2]. 5-Azacytidine induces cell autophagy[4].

mitoxantrone

C22H28N4O6 (444.2009)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01D - Cytotoxic antibiotics and related substances > L01DB - Anthracyclines and related substances C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor > C1748 - Topoisomerase Inhibitor C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D004791 - Enzyme Inhibitors Same as: D08224

Etoricoxib

C18H15ClN2O2S (358.0543)

M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AH - Coxibs D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D004791 - Enzyme Inhibitors > D016861 - Cyclooxygenase Inhibitors > D052246 - Cyclooxygenase 2 Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents

Masoprocol

C18H22O4 (302.1518)

D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents D004791 - Enzyme Inhibitors > D016859 - Lipoxygenase Inhibitors D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1322 - Lipooxygenase Inhibitor D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D000893 - Anti-Inflammatory Agents Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3]. Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3]. Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3].

Benzylparaben

C14H12O3 (228.0786)

D010592 - Pharmaceutic Aids > D011310 - Preservatives, Pharmaceutical > D010226 - Parabens Same as: D07518

Tamibarotene

C22H25NO3 (351.1834)

C274 - Antineoplastic Agent > C2122 - Cell Differentiating Agent > C1934 - Differentiation Inducer C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C804 - Retinoic Acid Agent C308 - Immunotherapeutic Agent > C129820 - Antineoplastic Immunomodulating Agent

Temsirolimus

C56H87NO16 (1029.6025)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01E - Protein kinase inhibitors > L01EG - Mammalian target of rapamycin (mtor) kinase inhibitors C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor > C61074 - Serine/Threonine Kinase Inhibitor C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C2201 - mTOR Inhibitor D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D004791 - Enzyme Inhibitors > D047428 - Protein Kinase Inhibitors D000970 - Antineoplastic Agents > D000091203 - MTOR Inhibitors Same as: D06068 Temsirolimus is an inhibitor of mTOR with an IC50 of 1.76 μM. Temsirolimus activates autophagy and prevents deterioration of cardiac function in animal model[8]. Temsirolimus is an inhibitor of mTOR with an IC50 of 1.76 μM. Temsirolimus activates autophagy and prevents deterioration of cardiac function in animal model[8].

Aloeemodin

C15H10O5 (270.0528)

Aloe emodin is a hydroxyanthraquinone extracted from aloe leaves and has been shown to have anti-tumor activity in vitro and in vivo. Aloe emodin is a hydroxyanthraquinone extracted from aloe leaves and has been shown to have anti-tumor activity in vitro and in vivo.

Elaol

C16H22O4 (278.1518)

P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents D010968 - Plasticizers

LS-684

C6H12O2 (116.0837)

Eramin

C5H9N3 (111.0796)

D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D017442 - Histamine Agonists C308 - Immunotherapeutic Agent > C2139 - Immunostimulant COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Histamine is an organic nitrogenous compound involved in local immune responses as well as regulating physiological function in the gut and acting as a neurotransmitter. Histamine is an organic nitrogenous compound involved in local immune responses as well as regulating physiological function in the gut and acting as a neurotransmitter. Histamine is an organic nitrogenous compound involved in local immune responses as well as regulating physiological function in the gut and acting as a neurotransmitter.

LS-2530

C9H10O2 (150.0681)

2-Methoxy-4-vinylphenol (2M4VP), a naturally Germination inhibitor, exerts potent anti-inflammatory effects[1][2]. 2-Methoxy-4-vinylphenol (2M4VP), a naturally Germination inhibitor, exerts potent anti-inflammatory effects[1][2].

Glucofrangulin

C21H20O10 (432.1056)

Emodin-8-glucoside is an anthraquinone derivative isolated from Aloe vera, binds to minor groove of DNA[1]. Emodin-8-glucoside is an anthraquinone derivative isolated from Aloe vera, binds to minor groove of DNA[1].

Acid C-9

C9H18O2 (158.1307)

D000890 - Anti-Infective Agents > D000935 - Antifungal Agents Nonanoic acid is a naturally-occurring saturated fatty acid with nine carbon atoms. Nonanoic acid significantly reduces bacterial translocation, enhances antibacterial activity, and remarkably increases the secretion of porcine β-defensins 1 (pBD-1) and pBD-2[1]. Nonanoic acid is a naturally-occurring saturated fatty acid with nine carbon atoms. Nonanoic acid significantly reduces bacterial translocation, enhances antibacterial activity, and remarkably increases the secretion of porcine β-defensins 1 (pBD-1) and pBD-2[1].

Leucol

C9H7N (129.0578)

Meetco

C4H8O (72.0575)

furoic acid

C5H4O3 (112.016)

2-Furoic acid (Furan-2-carboxylic acid) is an organic compound produced through furfural oxidation[1]. 2-Furoic acid exhibits hypolipidemic effet, lowers both serum cholesterol and serum triglyceride levels in rats[2]. 2-Furoic acid (Furan-2-carboxylic acid) is an organic compound produced through furfural oxidation[1]. 2-Furoic acid exhibits hypolipidemic effet, lowers both serum cholesterol and serum triglyceride levels in rats[2]. 2-Furoic acid (Furan-2-carboxylic acid) is an organic compound produced through furfural oxidation[1]. 2-Furoic acid exhibits hypolipidemic effet, lowers both serum cholesterol and serum triglyceride levels in rats[2].

Corbit

C14H8O2 (208.0524)

Anthraquinone is used as a precursor for dye formation. Anthraquinone is used as a precursor for dye formation.

Actinex

C18H22O4 (302.1518)

D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents D004791 - Enzyme Inhibitors > D016859 - Lipoxygenase Inhibitors D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1322 - Lipooxygenase Inhibitor D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D000893 - Anti-Inflammatory Agents Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3]. Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3]. Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3].

Elliptisine

C17H14N2 (246.1157)

D000970 - Antineoplastic Agents > D000972 - Antineoplastic Agents, Phytogenic > D004611 - Ellipticines D004791 - Enzyme Inhibitors > D014475 - Uncoupling Agents Ellipticine (NSC 71795) is a potent antineoplastic agent; inhibits DNA topoisomerase II activities. Ellipticine (NSC 71795) is a potent antineoplastic agent; inhibits DNA topoisomerase II activities.

naphthol

C10H8O (144.0575)

A naphthol carrying a hydroxy group at position 1. 1-naphthol is an excited state proton transfer (ESPT) fluorescent molecular probe. 1-naphthol is an excited state proton transfer (ESPT) fluorescent molecular probe.

nigerose

C12H22O11 (342.1162)

Detected in saké. Can be obtained preparatively by hydrolysis of the D-glucan from fruiting bodies of the bracket fungus Laetiporus sulphureus (sulphur polypore) (Takeo et al). Sakebiose is found in mushrooms and alcoholic beverages.

2-Butanone

C4H8O (72.0575)

A dialkyl ketone that is a four-carbon ketone carrying a single keto- group at position C-2. Butanone, also known as methyl ethyl ketone or mek, is a member of the class of compounds known as ketones. Ketones are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, butanone is considered to be an oxygenated hydrocarbon lipid molecule. Butanone is soluble (in water) and an extremely weak acidic compound (based on its pKa). Butanone is an acetone, camphor, and ethereal tasting compound and can be found in a number of food items such as arctic blackberry, onion-family vegetables, sweet orange, and devilfish, which makes butanone a potential biomarker for the consumption of these food products. Butanone can be found primarily in blood, feces, saliva, and urine, as well as in human pancreas and stratum corneum tissues. Moreover, butanone is found to be associated with alcoholism. Butanone is a non-carcinogenic (not listed by IARC) potentially toxic compound.

42-(Dimethylphosphinate)rapamycin

C53H84NO14P (989.5629)

Dacarbazine

C6H10N6O (182.0916)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents D009676 - Noxae > D000477 - Alkylating Agents D000970 - Antineoplastic Agents Dacarbazine appears as white to ivory microcrystals or off-white crystalline solid. (NTP, 1992) (E)-dacarbazine is a dacarbazine in which the N=N double bond adopts a trans-configuration. An antineoplastic agent. It has significant activity against melanomas. (from Martindale, The Extra Pharmacopoeia, 31st ed, p564). Dacarbazine with Oblimersen is in clinical trials for the treatment of malignant melanoma. Dacarbazine is an Alkylating Drug. The mechanism of action of dacarbazine is as an Alkylating Activity. Dacarbazine (also known as DTIC) is an intravenously administered alkylating agent used in the therapy of Hodgkin disease and malignant melanoma. Dacarbazine therapy has been associated with serum enzyme elevations during therapy and occasional cases of severe and distinctive acute hepatic failure, probably caused by acute sinusoidal obstruction syndrome. Dacarbazine is a triazene derivative with antineoplastic activity. Dacarbazine alkylates and cross-links DNA during all phases of the cell cycle, resulting in disruption of DNA function, cell cycle arrest, and apoptosis. (NCI04) An antineoplastic agent. It has significant activity against melanomas. (from Martindale, The Extra Pharmacopoeia, 31st ed, p564) C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent

formaldehyde

CH2O (30.0106)

An aldehyde resulting from the formal oxidation of methanol. D000890 - Anti-Infective Agents D004202 - Disinfectants D005404 - Fixatives

isoniazid

C6H7N3O (137.0589)

J - Antiinfectives for systemic use > J04 - Antimycobacterials > J04A - Drugs for treatment of tuberculosis > J04AC - Hydrazides D000963 - Antimetabolites > D000960 - Hypolipidemic Agents > D054872 - Fatty Acid Synthesis Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents C254 - Anti-Infective Agent > C52588 - Antibacterial Agent > C280 - Antitubercular Agent D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents D009676 - Noxae > D000963 - Antimetabolites

Fluorouracil

C4H3FN2O2 (130.0179)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BC - Pyrimidine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents C471 - Enzyme Inhibitor > C2021 - Thymidylate Synthase Inhibitor D009676 - Noxae > D000963 - Antimetabolites D000970 - Antineoplastic Agents 5-Fluorouracil (5-FU) is an analogue of uracil and a potent antitumor agent. 5-Fluorouracil affects pyrimidine synthesis by inhibiting thymidylate synthetase thus depleting intracellular dTTP pools. 5-Fluorouracil induces apoptosis and can be used as a chemical sensitizer[1][2]. 5-Fluorouracil also inhibits HIV[3].

leucoline

C9H7N (129.0578)

isosorbide dinitrate

C6H8N2O8 (236.0281)

C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AE - Muscle relaxants C - Cardiovascular system > C01 - Cardiac therapy > C01D - Vasodilators used in cardiac diseases > C01DA - Organic nitrates C78274 - Agent Affecting Cardiovascular System > C29707 - Vasodilating Agent D002317 - Cardiovascular Agents > D020030 - Nitric Oxide Donors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents

4,4-Diphenylmethane diisocyanate

C15H10N2O2 (250.0742)

COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

chlorothiazide

C7H6ClN3O4S2 (294.9488)

C - Cardiovascular system > C03 - Diuretics > C03A - Low-ceiling diuretics, thiazides > C03AA - Thiazides, plain D045283 - Natriuretic Agents > D004232 - Diuretics > D049993 - Sodium Chloride Symporter Inhibitors C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49185 - Thiazide Diuretic D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D049990 - Membrane Transport Modulators

trichlormethiazide

C8H8Cl3N3O4S2 (378.9022)

C - Cardiovascular system > C03 - Diuretics > C03A - Low-ceiling diuretics, thiazides > C03AA - Thiazides, plain D045283 - Natriuretic Agents > D004232 - Diuretics > D049993 - Sodium Chloride Symporter Inhibitors C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49185 - Thiazide Diuretic D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D049990 - Membrane Transport Modulators

PHENYLHYDRAZINE

C6H8N2 (108.0687)

D009676 - Noxae > D016877 - Oxidants

amodiaquine

C20H22ClN3O (355.1451)

P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01B - Antimalarials > P01BA - Aminoquinolines D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent

diclofenamide

C6H6Cl2N2O4S2 (303.9146)

S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01EC - Carbonic anhydrase inhibitors C78272 - Agent Affecting Nervous System > C47796 - Cholinergic Agonist D004791 - Enzyme Inhibitors > D002257 - Carbonic Anhydrase Inhibitors C471 - Enzyme Inhibitor > C29577 - Carbonic Anhydrase Inhibitor

Tamsulosin

C20H28N2O5S (408.1719)

G - Genito urinary system and sex hormones > G04 - Urologicals > G04C - Drugs used in benign prostatic hypertrophy > G04CA - Alpha-adrenoreceptor antagonists C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D000089162 - Genitourinary Agents > D064804 - Urological Agents Tamsulosin ((R)-(-)-YM12617 free base) is an inhibitor of α1-adrenergic receptor. Tamsulosin is used for the research of prostatic hyperplasia. Tamsulosin attenuates abdominal aortic aneurysm growth in animal models[1].

hydralazine

C8H8N4 (160.0749)

C - Cardiovascular system > C02 - Antihypertensives > C02D - Arteriolar smooth muscle, agents acting on > C02DB - Hydrazinophthalazine derivatives C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents

1-Propanethiol

C3H8S (76.0347)

2-Acetamidofluorene

C15H13NO (223.0997)

D009676 - Noxae > D002273 - Carcinogens

Brinzolamide

C12H21N3O5S3 (383.0643)

S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01EC - Carbonic anhydrase inhibitors C78283 - Agent Affecting Organs of Special Senses > C29705 - Anti-glaucoma Agent D004791 - Enzyme Inhibitors > D002257 - Carbonic Anhydrase Inhibitors C471 - Enzyme Inhibitor > C29577 - Carbonic Anhydrase Inhibitor

1,3-Cyclohexanedione

C6H8O2 (112.0524)

DL-Phenylalanine

C9H11NO2 (165.079)

Acridine orange

C17H19N3 (265.1579)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents D004396 - Coloring Agents > D005456 - Fluorescent Dyes D009676 - Noxae > D009153 - Mutagens

QUINOXALINE

C8H6N2 (130.0531)

Tazobactam

C10H12N4O5S (300.0528)

A member of the class of penicillanic acids that is sulbactam in which one of the exocyclic methyl hydrogens is replaced by a 1,2,3-triazol-1-yl group; used (in the form of its sodium salt) in combination with ceftolozane sulfate for treatment of complicated intra-abdominal infections and complicated urinary tract infections. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01C - Beta-lactam antibacterials, penicillins > J01CG - Beta-lactamase inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D065093 - beta-Lactamase Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D010406 - Penicillins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C2140 - Adjuvant > C183118 - Beta-lactamase Inhibitor D004791 - Enzyme Inhibitors Tazobactam (CL-298741) is a potent β-lactamases inhibitor and penicillin antibiotic. Tazobactam has antibacterial activity. Tazobactam can be used for pneumonia research[1][2].

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

Mometasone

C22H28Cl2O4 (426.1365)

D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07X - Corticosteroids, other combinations > D07XC - Corticosteroids, potent, other combinations R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03B - Other drugs for obstructive airway diseases, inhalants > R03BA - Glucocorticoids D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07A - Corticosteroids, plain > D07AC - Corticosteroids, potent (group iii) R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AD - Corticosteroids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents D018926 - Anti-Allergic Agents D003879 - Dermatologic Agents

o-phospho-l-tyrosine

C9H12NO6P (261.0402)

4-quinolone

C9H7NO (145.0528)

Glyceollin

C20H18O5 (338.1154)

Deoxyuridine-5-diphosphate

C9H14N2O11P2 (388.0073)

Cryptolepine

C16H12N2 (232.1)

An organic heterotetracyclic compound that is 5H-indolo[3,2-b]quinoline in which the hydrogen at position N-5 is replaced by a methyl group. D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents

5-Methyl-2-deoxycytidine

C10H15N3O4 (241.1063)

5-Methyl-2'-deoxycytidine in single-stranded DNA can act in cis to signal de novo DNA methylation[1][2]. 5-Methyl-2'-deoxycytidine in single-stranded DNA can act in cis to signal de novo DNA methylation[1][2].

NeuAc9Ac

C13H21NO10 (351.1165)

Trabectedin

C39H43N3O11S (761.2618)

A tetrahydroisoquinoline alkaloid obtained from a Caribbean tunicate Ecteinascidia turbinata. Used for the treatment of soft tissue sarcoma and relapsed ovarian cancer. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01C - Plant alkaloids and other natural products C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D009676 - Noxae > D000477 - Alkylating Agents D000970 - Antineoplastic Agents

Am 80

C22H25NO3 (351.1834)

C274 - Antineoplastic Agent > C2122 - Cell Differentiating Agent > C1934 - Differentiation Inducer C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C804 - Retinoic Acid Agent C308 - Immunotherapeutic Agent > C129820 - Antineoplastic Immunomodulating Agent Same as: D01418

Butyl acetate

C6H12O2 (116.0837)

The acetate ester of butanol.

N,N-Diethylethanamine

C6H15N (101.1204)

Aziridine

C2H5N (43.0422)

C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent

Bisbenzimide

C27H28N6O (452.2324)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents D020011 - Protective Agents > D011837 - Radiation-Protective Agents D004396 - Coloring Agents > D005456 - Fluorescent Dyes D011838 - Radiation-Sensitizing Agents

Tuberculostearic acid

C19H38O2 (298.2872)

A methyl-branched fatty acid, the structure of which is that of stearic acid carrying a methyl group at C-10.

Ethlenethiourea

C3H6N2S (102.0252)

SARIN

C4H10FO2P (140.0402)

D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D009676 - Noxae > D011042 - Poisons > D002619 - Chemical Warfare Agents D004791 - Enzyme Inhibitors

Zwittergent 3-14

C19H41NO3S (363.2807)

9,10-DHOA

C18H34O4 (314.2457)

9,10-DiHOME is a DiHOME obtained by formal dihydroxylation of the 9,10-double bond of octadeca-9,12-dienoic acid (the 12Z-geoisomer). It is a conjugate acid of a 9,10-DiHOME(1-).