Subcellular Location: nuclear outer membrane
Found 500 associated metabolites.
L-Valine
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 (–NH2) and carboxyl (–COOH) 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 α-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].
Spinosin
Spinosin is a flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5 and 4, a methoxy group at position 7 and a 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue at position 6 via a C-glycosidic linkage. It has a role as a plant metabolite and an anxiolytic drug. It is a flavone C-glycoside, a dihydroxyflavone and a monomethoxyflavone. It is functionally related to a flavone. Spinosin is a natural product found in Clutia abyssinica, Galipea trifoliata, and other organisms with data available. A flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5 and 4, a methoxy group at position 7 and a 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue at position 6 via a C-glycosidic linkage. Spinosyn a C-glycoside flavonoid isolated from the seeds of Zizyphus jujube, with neuroprotective effects. Spinosin inhibits Aβ1-42 production and aggregation via activating Nrf2/HO-1 pathway[1][2][3]. Spinosyn a C-glycoside flavonoid isolated from the seeds of Zizyphus jujube, with neuroprotective effects. Spinosin inhibits Aβ1-42 production and aggregation via activating Nrf2/HO-1 pathway[1][2][3].
Isoscopoletin
Isoscopoletin is a hydroxycoumarin that is esculetin in which the hydroxy group at position 7 is replaced by a methoxy group. It is the major primary metabolite of scoparone. It has a role as a plant metabolite. It is a hydroxycoumarin and an aromatic ether. It is functionally related to an esculetin. Isoscopoletin is a natural product found in Clausena dunniana, Olea capensis, and other organisms with data available. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) is an active constituent in Artemisia argyi leaves. Isoscopoletin shows substantial inhibition against cell proliferation, with IC50s of 4.0 μM and 1.6 μM for human CCRF-CEM leukaemia cells and multidrug resistant subline CEM/ADR5000, respectively[1]. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) possesses inhibitory activity against HBV replication[2]. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) is an active constituent in Artemisia argyi leaves. Isoscopoletin shows substantial inhibition against cell proliferation, with IC50s of 4.0 μM and 1.6 μM for human CCRF-CEM leukaemia cells and multidrug resistant subline CEM/ADR5000, respectively[1]. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) possesses inhibitory activity against HBV replication[2].
Apiin
Apiin is a beta-D-glucoside having a beta-D-apiosyl residue at the 2-position and a 5,4-dihydroxyflavon-7-yl moiety at the anomeric position. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavone and a glycosyloxyflavone. It is functionally related to an apigenin. It is a conjugate acid of an apiin(1-). Apiin is a natural product found in Crotalaria micans, Limonium axillare, and other organisms with data available. See also: Chamomile (part of); Chamaemelum nobile flower (part of). Apiin is found in celery leaves. Apiin is a constituent of parsley (Petroselinum crispum) and of the flowers of Anthemis nobilis (Roman chamomile). First isolated in 1843 Apiin is a chemical compound isolated from parsley and celery Constituent of parsley (Petroselinum crispum) and of the flowers of Anthemis nobilis (Roman chamomile). First isol. in 1843 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2350 Apiin, a major constituent of Apium graveolens leaves with anti-inflammatory properties. Apiin shows significant inhibitory activity on nitrite (NO) production (IC50 = 0.08 mg/mL) in-vitro and iNOS expression (IC50 = 0.049 mg/ mL) in LPS-activated J774.A1 cells[1]. Apiin, a major constituent of Apium graveolens leaves with anti-inflammatory properties. Apiin shows significant inhibitory activity on nitrite (NO) production (IC50 = 0.08 mg/mL) in-vitro and iNOS expression (IC50 = 0.049 mg/ mL) in LPS-activated J774.A1 cells[1].
L-Proline
Proline (Pro), also known as L-proline 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. Proline is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Proline is found in all organisms ranging from bacteria to plants to animals. It is classified as an aliphatic, non-polar amino acid. Proline is sometimes called an imino acid, although the IUPAC definition of an imine requires a carbon-nitrogen double bond. Proline is a non-essential amino acid that is synthesized from glutamic acid. It is an essential component of collagen and is important for proper functioning of joints and tendons. Proline is derived from the amino acid L-glutamate in which glutamate-5-semialdehyde is first formed by glutamate 5-kinase and glutamate-5-semialdehyde dehydrogenase (which requires NADH or NADPH). This semialdehyde can then either spontaneously cyclize to form 1-pyrroline-5-carboxylic acid, which is reduced to proline by pyrroline-5-carboxylate reductase, or turned into ornithine by ornithine aminotransferase, followed by cyclization by ornithine cyclodeaminase to form proline. L-Proline has been found to act as a weak agonist of the glycine receptor and of both NMDA and non-NMDA ionotropic glutamate receptors. It has been proposed to be a potential endogenous excitotoxin/neurotoxin. Studies in rats have shown that when injected into the brain, proline non-selectively destroys pyramidal and granule cells (PMID: 3409032 ). Therefore, under certain conditions proline can act as a neurotoxin and a metabotoxin. A neurotoxin causes damage to nerve cells and nerve tissues. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of proline are associated with at least five inborn errors of metabolism, including hyperprolinemia type I, hyperprolinemia type II, iminoglycinuria, prolinemia type II, and pyruvate carboxylase deficiency. People with hyperprolinemia type I often do not show any symptoms even though they have proline levels in their blood between 3 and 10 times the normal level. Some individuals with hyperprolinemia type I exhibit seizures, intellectual disability, or other neurological or psychiatric problems. Hyperprolinemia type II results in proline levels in the blood between 10 and 15 times higher than normal, and high levels of a related compound called pyrroline-5-carboxylate. Hyperprolinemia type II has signs and symptoms that vary in severity and is more likely than type I to involve seizures or intellectual disability. L-proline is pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles. It has a role as a micronutrient, a nutraceutical, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a member of compatible osmolytes. It is a glutamine family amino acid, a proteinogenic amino acid, a proline and a L-alpha-amino acid. It is a conjugate base of a L-prolinium. It is a conjugate acid of a L-prolinate. It is an enantiomer of a D-proline. It is a tautomer of a L-proline zwitterion. Proline is one of the twenty amino acids used in living organisms as the building blocks of proteins. Proline is sometimes called an imino acid, although the IUPAC definition of an imine requires a carbon-nitrogen double bond. Proline is a non-essential amino acid that is synthesized from glutamic acid. It is an essential component of collagen and is important for proper functioning of joints and tendons. L-Proline is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Proline is a cyclic, nonessential amino acid (actually, an imino acid) in humans (synthesized from glutamic acid and other amino acids), Proline is a constituent of many proteins. Found in high concentrations in collagen, proline constitutes almost a third of the residues. Collagen is the main supportive protein of skin, tendons, bones, and connective tissue and promotes their health and healing. (NCI04) L-Proline is one of the twenty amino acids used in living organisms as the building blocks of proteins. Proline is sometimes called an imino acid, although the IUPAC definition of an imine requires a carbon-nitrogen double bond. Proline is a non-essential amino acid that is synthesized from glutamic acid. It is an essential component of collagen and is important for proper functioning of joints and tendons. A non-essential amino acid that is synthesized from GLUTAMIC ACID. It is an essential component of COLLAGEN and is important for proper functioning of joints and tendons. Pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles. Flavouring ingredient; dietary supplement L-Proline is one of the twenty amino acids used in living organisms as the building blocks of proteins. L-Proline is one of the twenty amino acids used in living organisms as the building blocks of proteins.
Eldelin
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].
Isosakuranetin
4-methoxy-5,7-dihydroxyflavanone is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 4 (the 2S stereoisomer). It has a role as a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone, a member of 4-methoxyflavanones and a (2S)-flavan-4-one. It is functionally related to a (S)-naringenin. Isosakuranetin is a natural product found in Ageratina altissima, Chromolaena odorata, and other organisms with data available. Isosakuranetin is a flavanone flavonoid which can be found in the fruit of Citrus bergamia. Isosakuranetin is a flavanone flavonoid which can be found in the fruit of Citrus bergamia.
Shanziside
Shanzhiside is a terpene glycoside. Shanzhiside is a natural product found in Barleria lupulina, Gardenia jasminoides, and other organisms with data available. Shanziside is a iridoid glucoside isolated from Phlomis tuberosa L[1]. Shanziside is a iridoid glucoside isolated from Phlomis tuberosa L[1].
Feretoside
Scandoside methyl ester is a terpene glycoside. Scandoside methyl ester is a natural product found in Feretia apodanthera, Gardenia jasminoides, and other organisms with data available.
Nodakenetic
Nodakenetic, also known as (-)-marmesin or marmesin, (R)-isomer, is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Nodakenetic is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Nodakenetic can be found in wild celery, which makes nodakenetic a potential biomarker for the consumption of this food product. Nodakenetin is a marmesin with R-configuration. It has a role as a plant metabolite, a rat metabolite and a xenobiotic metabolite. It is an enantiomer of a (+)-marmesin. Nodakenetin is a natural product found in Zanthoxylum beecheyanum, Melicope barbigera, and other organisms with data available. Nodakenetin, isolated from Angelica decursiva, possesses antioxidant anti-inflammatory activities. Nodakenetin has the potential to be an antiarthritic and nerve tonic[1][2]. Nodakenetin, isolated from Angelica decursiva, possesses antioxidant anti-inflammatory activities. Nodakenetin has the potential to be an antiarthritic and nerve tonic[1][2]. S-(+)-Marmesin is a natural coumarin, exhibiting COX-2/5-LOX dual inhibitory activity. S-(+)-Marmesin is a natural coumarin, exhibiting COX-2/5-LOX dual inhibitory activity. S-(+)-Marmesin is a natural coumarin, exhibiting COX-2/5-LOX dual inhibitory activity.
Phellopterin
Phellopterin is a member of the class of compounds known as 5-methoxypsoralens. 5-methoxypsoralens are psoralens containing a methoxy group attached at the C5 position of the psoralen group. Phellopterin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Phellopterin can be found in lemon, lime, and wild celery, which makes phellopterin a potential biomarker for the consumption of these food products. Phellopterin is a non-carcinogenic (not listed by IARC) potentially toxic compound. The furocoumarin 8-methoxypsoralen is carcinogenic to humans, and possibly 5-methoxypsoralen as well (L135). There is some evidence from mouse studies that other furocoumarins are carcinogenic when combined with exposure to UVA radiation (A15105). The SKLM regards the additional risk of skin cancer arising from the consumption of typical quantities of furocoumarin-containing foods, which remain significantly below the range of phototoxic doses, as insignificant. However, the consumption of phototoxic quantities cannot be ruled out for certain foods, particularly celery and parsnips, that may lead to significant increases in furocoumarin concentrations, depending on the storage, processing and production conditions (L2157) Furocoumarin photochemotherapy is known to induce a number of side-effects including erythema, edema, hyperpigmentation, and premature aging of skin. All photobiological effects of furocoumarins result from their photochemical reactions. Because many dietary or water soluble furocoumarins are strong inhibitors of cytochrome P450s, they will also cause adverse drug reactions when taken with other drugs. It activates adrenaline-induced lipolysis and activate ACTH-induced lipolysis (L579) (T3DB). Phellopterin is a natural product isolated from Angelica dahurica. Phellopterin reduces TNF-alpha-induced VCAM-1 expression through regulation of the Akt and PKC pathway, which contributes to inhibit the adhesion of monocytes to endothelium[1]. Phellopterin is a natural product isolated from Angelica dahurica. Phellopterin reduces TNF-alpha-induced VCAM-1 expression through regulation of the Akt and PKC pathway, which contributes to inhibit the adhesion of monocytes to endothelium[1]. Phellopterin is a natural product isolated from Angelica dahurica. Phellopterin reduces TNF-alpha-induced VCAM-1 expression through regulation of the Akt and PKC pathway, which contributes to inhibit the adhesion of monocytes to endothelium[1].
Nervonic acid
Nervonic acid is a long chain unsaturated fatty acid that is enriched in sphingomyelin. It consists of choline, sphingosine, phosphoric acid, and fatty acid. Nervonic acid may enhance the brain functions and prevent demyelination (Chemical Land21). Research shows that there is negative relationship between nervonic acid and obesity-related risk factors (PMID:16394593). Demyelination in adrenoleukodystrophy (ALD) is associated with an accumulation of very long chain saturated fatty acids stemming from a genetic defect in the peroxisomal beta oxidation system responsible for the chain shortening of these fatty acids. Sphingolipids from post mortem ALD brain have decreased levels of nervonic acid, 24:1(n-9), and increased levels of stearic acid, 18:0. (PMID:8072429). (15Z)-tetracosenoic acid is a tetracosenoic acid having a cis-double bond at position 15. It is a conjugate acid of a (15Z)-tetracosenoate. Nervonic acid is a natural product found in Tropaeolum speciosum, Calophyllum inophyllum, and other organisms with data available. Nervonic Acid is a monounsaturated fatty acid with a 24-carbon backbone and the sole double bond originating from the 9th carbon from the methyl end, with this bond in the cis- configuration. See also: Borage Seed Oil (part of). A tetracosenoic acid having a cis-double bond at position 15. Present in fish and rape seed oils Nervonic acid is a monounsaturated fatty acid important in the biosynthesis of myelin. Nervonic acid is a monounsaturated fatty acid important in the biosynthesis of myelin.
1-Triacontanol
Triacontan-1-ol, also known as myricyl alcohol or triacontanyl alcohol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, triacontan-1-ol is considered to be a fatty alcohol lipid molecule. Triacontan-1-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Triacontan-1-ol can be found in a number of food items such as coriander, common grape, tea, and cabbage, which makes triacontan-1-ol a potential biomarker for the consumption of these food products.
Gomisin G
Gomisin G is a natural product found in Kadsura heteroclita, Schisandra henryi, and other organisms with data available. See also: Schisandra chinensis fruit (part of). Gomisin G is an ethanolic extract of the stems of Kadsura interior; exhibits potent anti-HIV activity with EC50 and therapeutic index (TI) values of 0.006 microgram/mL and 300, respectively. Gomisin G is an ethanolic extract of the stems of Kadsura interior; exhibits potent anti-HIV activity with EC50 and therapeutic index (TI) values of 0.006 microgram/mL and 300, respectively.
Sanggenon C
Sanggenon C is a diarylheptanoid. Sanggenone C is a natural product found in Morus cathayana with data available. Sanggenon C is a flavanone Diels-Alder adduct compound, which is isolated from Cortex Mori (Sang Bai Pi). Sanggenon C exerts protective effects against cardiac hypertrophy and fibrosis via suppression of the calcineurin/NFAT2 pathway. Sanggenon C inhibits inducible nitric oxide synthase expression in RAW264.7 cells, and tumor necrosis factor-α-stimulated cell adhesion and vascular cell adhesion molecule-1 expression, by suppressing NF-κB activity[1]. Sanggenon C possesses antioxidant, anti-inflammatory activities and inhibits Pancreatic lipase (PL) with the an IC50 of 3.00?μM[2]. Sanggenon C, a flavonoid, exerts protective effects against cardiac hypertrophy and fibrosis via suppression of the calcineurin/NFAT2 pathway. Sanggenon C inhibits mitochondrial fission to induce apoptosis by blocking the ERK signaling pathway. Sanggenon C inhibits inducible nitric oxide synthase expression in RAW264.7 cells, and TNF-α-stimulated cell adhesion and VCAM-1 expression, by suppressing NF-κB activity. Sanggenon C possesses antioxidant, anti-inflammatory and antitumor activities[1][2]. Sanggenon C is a flavanone Diels-Alder adduct compound, which is isolated from Cortex Mori (Sang Bai Pi). Sanggenon C exerts protective effects against cardiac hypertrophy and fibrosis via suppression of the calcineurin/NFAT2 pathway. Sanggenon C inhibits inducible nitric oxide synthase expression in RAW264.7 cells, and tumor necrosis factor-α-stimulated cell adhesion and vascular cell adhesion molecule-1 expression, by suppressing NF-κB activity[1]. Sanggenon C possesses antioxidant, anti-inflammatory activities and inhibits Pancreatic lipase (PL) with the an IC50 of 3.00?μM[2].
Linamarin
Linamarin is a beta-D-glucoside. It is functionally related to a 2-hydroxy-2-methylpropanenitrile. Linamarin is a natural product found in Osteospermum ecklonis, Lotus arenarius, and other organisms with data available. Linamarin is found in coffee and coffee products. Linamarin occurs in manioc (Manihot utilissimus), flax (Linum usitatissimum), Phaseolus lunatus (butter bean), Trifolium repens (white clover) and other plants. First isloated in 1830. Occurs in manioc (Manihot utilissimus), flax (Linum usitatissimum), Phaseolus lunatus (butter bean), Trifolium repens (white clover) and other plants. First isol in 1830. Linamarin is found in many foods, some of which are gooseberry, chinese broccoli, cascade huckleberry, and leek. Linamarin is found in coffee and coffee products. Linamarin occurs in manioc (Manihot utilissimus), flax (Linum usitatissimum), Phaseolus lunatus (butter bean), Trifolium repens (white clover) and other plants. First isloated in 1830. Linamarin, a natural compound, possesses anticancer activity[1]. Linamarin, a natural compound, possesses anticancer activity[1].
Tramiprosate
3-aminopropanesulfonic acid is an amino sulfonic acid that is the 3-amino derivative of propanesulfonic acid. It has a role as an algal metabolite, a nootropic agent, an anticonvulsant, a GABA agonist and an anti-inflammatory agent. It is a tautomer of a 3-aminopropanesulfonic acid zwitterion. D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018755 - GABA Agonists D002491 - Central Nervous System Agents > D000927 - Anticonvulsants C26170 - Protective Agent > C1509 - Neuroprotective Agent Tramiprosate (Homotaurine), an orally active and brain-penetrant natural amino acid found in various species of red marine algae. Tramiprosate binds to soluble Aβ and maintains Aβ in a non-fibrillar form. Tramiprosate is also a GABA analog and possess neuroprotection, anticonvulsion and antihypertension effects[1][2][3].
Cis-Hydroxyproline
Cis 4-hydroxyproline, also known as L-allo-hydroxyproline or (2s,4s)-4-hydroxy-2-pyrrolidinecarboxylic acid, belongs to proline and derivatives class of compounds. Those are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Cis 4-hydroxyproline is soluble (in water) and a moderately acidic compound (based on its pKa). Cis 4-hydroxyproline can be found in a number of food items such as green bell pepper, wheat, nanking cherry, and oat, which makes cis 4-hydroxyproline a potential biomarker for the consumption of these food products. Cis-4-hydroxy-L-proline is l-Proline in which a hydrogen at the 4-position of the pyrrolidine ring is substituted by a hydroxy group (S-configuration). It has a role as a metabolite. It is a non-proteinogenic L-alpha-amino acid and a 4-hydroxyproline. It is a tautomer of a cis-4-hydroxy-L-proline zwitterion. A hydroxylated form of the imino acid proline. A deficiency in ASCORBIC ACID can result in impaired hydroxyproline formation. cis-4-Hydroxyproline is classified as a proline derivative. It is considered to be a soluble (in water), acidic compound. cis-4-Hydroxyproline can be found in numerous foods such as dills, green zucchinis, saskatoon berries, and Japanese pumpkins. L-Proline in which a hydrogen at the 4-position of the pyrrolidine ring is substituted by a hydroxy group (S-configuration). [Spectral] 4-Hydroxy-L-proline (exact mass = 131.05824) and L-Threonine (exact mass = 119.05824) and Taurine (exact mass = 125.01466) 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. KEIO_ID H004 cis-4-Hydroxy-L-proline, a proline analogue, is an inhibitor of collagen production. cis-4-Hydroxy-L-proline could inhibit fibroblast growth by preventing the deposition of triple-helical collagen on the cell layer. cis-4-Hydroxy-L-proline also depresses the growth of primary N-nitrosomethylurea-induced rat mammary tumors[1][2][3][4]. cis-4-Hydroxy-L-proline, a proline analogue, is an inhibitor of collagen production. cis-4-Hydroxy-L-proline could inhibit fibroblast growth by preventing the deposition of triple-helical collagen on the cell layer. cis-4-Hydroxy-L-proline also depresses the growth of primary N-nitrosomethylurea-induced rat mammary tumors[1][2][3][4]. L-Hydroxyproline, one of the hydroxyproline (Hyp) isomers, is a useful chiral building block in the production of many pharmaceuticals. L-Hydroxyproline, one of the hydroxyproline (Hyp) isomers, is a useful chiral building block in the production of many pharmaceuticals.
Azulene
Azulene is a mancude carbobicyclic parent consisting of a cycloheptatriene and cyclopentadiene rings. It has a role as a plant metabolite and a volatile oil component. It is an ortho-fused bicyclic arene, a member of azulenes and a mancude carbobicyclic parent. Azulene is a natural product found in Anthemis cretica, Achillea millefolium, and other organisms with data available. Azulene is one of over 100 different polycyclic aromatic hydrocarbons (PAHs). PAHs are chemicals that are formed during the incomplete burning organic substances, such as fossil fuels. They are usually found as a mixture containing two or more of these compounds. (L10) A mancude carbobicyclic parent consisting of a cycloheptatriene and cyclopentadiene rings. D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Same as: D09768 Azulene (Cyclopentacycloheptene) is as an isomer of naphthalene with high anti-HIV activity. Azulene, isolated from the distillation of chamomile oil, is a scaffold in medicinal chemistry[1][2][3]. Azulene (Cyclopentacycloheptene) is as an isomer of naphthalene with high anti-HIV activity. Azulene, isolated from the distillation of chamomile oil, is a scaffold in medicinal chemistry[1][2][3].
Maritimetin
Maritimetin is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 6, 7, 3 and 4 respectively. It has a role as a radical scavenger and a plant metabolite. It is functionally related to an aurone. Maritimetin is a natural product found in Lasthenia californica, Coreopsis tinctoria, and Bidens aurea with data available. A hydroxyaurone that is aurone substituted by hydroxy groups at positions 6, 7, 3 and 4 respectively. Maritimetin is used in flavourin
Vomifoliol
A fenchane monoterpenoid that is 3,5,5-trimethylcyclohex-2-en-1-one substituted by a hydroxy and a (1E)-3-hydroxybut-1-en-1-yl group at position 4. (6S,9R)-vomifoliol is a (6S)-vomifoliol with a R configuration for the hydroxy group at position 9. It has a role as a phytotoxin and a metabolite. It is an enantiomer of a (6R,9S)-vomifoliol. Vomifoliol is a natural product found in Sida acuta, Macrococculus pomiferus, and other organisms with data available. A (6S)-vomifoliol with a R configuration for the hydroxy group at position 9.
Melezitose
Melezitose, also spelled melicitose, is a nonreducing trisaccharide sugar that is produced by many plant sap eating insects, including aphids such as Cinara pilicornis by an enzyme reaction. This is beneficial to the insects, as it reduces the stress of osmosis by reducing their own water potential. The melezitose is part of the honeydew which acts as an attractant for ants and also as a food for bees. This is useful to the lice as they have a symbiotic relationship with ants. Melezitose can be partially hydrolyzed to glucose and turanose the latter of which is an isomer of sucrose (Wikipedia). Melezitose is a trisaccharide produced by insects such as aphids. It has a role as an animal metabolite. Melezitose is a natural product found in Pogostemon cablin, Arabidopsis thaliana, and Drosophila melanogaster with data available. A trisaccharide produced by insects such as aphids. Constituent of honey Acquisition and generation of the data is financially supported in part by CREST/JST. CONFIDENCE standard compound; INTERNAL_ID 231 D-(+)-Melezitose can be used to identify clinical isolates of indole-positive and indole-negative Klebsiella spp.
Arecaidine
Arecaidine is a citraconoyl group. Arecaidine, a pyridine alkaloid, is a potent GABA uptake inhibitor. Arecaidine is a substrate of H+-coupled amino acid transporter 1 (PAT1, SLC36A1) and competitively inhibits L-proline uptake[1][2]. Arecaidine, a pyridine alkaloid, is a potent GABA uptake inhibitor. Arecaidine is a substrate of H+-coupled amino acid transporter 1 (PAT1, SLC36A1) and competitively inhibits L-proline uptake[1][2]. Arecaidine, a pyridine alkaloid, is a potent GABA uptake inhibitor. Arecaidine is a substrate of H+-coupled amino acid transporter 1 (PAT1, SLC36A1) and competitively inhibits L-proline uptake[1][2].
DUB OM HTO
Oleic acid methyl ester is a clear to amber liquid. Insoluble in water. (NTP, 1992) Methyl oleate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of oleic acid with methanol. It is functionally related to an oleic acid. Methyl oleate is a natural product found in Anchietea pyrifolia, Lepidium meyenii, and other organisms with data available. Methyl oleate is a fatty acid methyl ester (FAME). Methyl oleate substantially improves the antioxidation ability but markedly impaired the antiwear capacity of zinc dialkyldithiophosphate (ZDDP)[1]. Methyl oleate is a fatty acid methyl ester (FAME). Methyl oleate substantially improves the antioxidation ability but markedly impaired the antiwear capacity of zinc dialkyldithiophosphate (ZDDP)[1].
CleomiscosinA
Cleomiscosin A is an organic heterotricyclic compound that is 2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one substituted by 4-hydroxy-3-methoxy phenyl group at position 3, a hydroxymethyl group at position 2 and a methoxy group at position 5 (the 2R,3R stereoisomer). It exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a delta-lactone, an aromatic ether, an organic heterotricyclic compound, a member of phenols and a primary alcohol. Cleomiscosin A is a natural product found in Hibiscus syriacus, Artemisia minor, and other organisms with data available. An organic heterotricyclic compound that is 2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one substituted by 4-hydroxy-3-methoxy phenyl group at position 3, a hydroxymethyl group at position 2 and a methoxy group at position 5 (the 2R,3R stereoisomer). It exhibits anti-inflammatory activity. Cleomiscosin A is a coumarino-lignoid from branch of Macaranga adenantha. Cleomiscosin A is active against TNF-alpha secretion of the mouse peritoneal macrophages[1][2]. Cleomiscosin A is a coumarino-lignoid from branch of Macaranga adenantha. Cleomiscosin A is active against TNF-alpha secretion of the mouse peritoneal macrophages[1][2].
Astilbin
Neoastilbin is a flavanone glycoside that is (-)-taxifolin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It is an alpha-L-rhamnoside, a member of 3-hydroxyflavanones, a tetrahydroxyflavanone, a monosaccharide derivative, a flavanone glycoside and a member of 4-hydroxyflavanones. It is functionally related to a (-)-taxifolin. It is an enantiomer of an astilbin. Neoastilbin is a natural product found in Neolitsea sericea, Dimorphandra mollis, and other organisms with data available. Isoastilbin is a dihydroflavonol glycoside compound in Rhizoma Smilacis glabrae and Astragalus membranaceus. Isoastilbin inhibits glucosyltransferase (GTase) with an IC50 value of 54.3 μg/mL, and also inhibits tyrosinase activity. Isoastilbin shows neuroprotective, antioxidation, antimicrobial and anti-apoptotic properties and has the potential for Alzheimer’s disease research[1][21][3]. Isoastilbin is a dihydroflavonol glycoside compound in Rhizoma Smilacis glabrae and Astragalus membranaceus. Isoastilbin inhibits glucosyltransferase (GTase) with an IC50 value of 54.3 μg/mL, and also inhibits tyrosinase activity. Isoastilbin shows neuroprotective, antioxidation, antimicrobial and anti-apoptotic properties and has the potential for Alzheimer’s disease research[1][21][3]. Neoisoastilbin possesses antioxidant, anti-hyperuricemic and anti-Inflammatory activities[1]. Neoisoastilbin possesses antioxidant, anti-hyperuricemic and anti-Inflammatory activities[1]. Neosmitilbin is?isolated from?Garcinia?mangostana. Neosmitilbin is?isolated from?Garcinia?mangostana.
Nonacosane
Nonacosane, also known as CH3-[CH2]27-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Nonacosane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, nonacosane is considered to be a hydrocarbon lipid molecule. Nonacosane is a straight-chain hydrocarbon with a molecular formula of C29H60. Nonacosane has been identified within several essential oils. Nonacosane has been detected, but not quantified, in several different foods, such as peachs, ginkgo nuts, cauliflowers, arabica coffee, and lambsquarters. This could make nonacosane a potential biomarker for the consumption of these foods. Nonacosane occurs naturally and has been reported to be a component of a pheromone of Orgyia leucostigma, and evidence suggests it plays a role in the chemical communication of several insects, including the female Anopheles stephensi (a mosquito). It can also be prepared synthetically. It has 1,590,507,121 constitutional isomers. Nonacosane, also known as ch3-[ch2]27-ch3, is a member of the class of compounds known as alkanes. Alkanes are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, nonacosane is considered to be a hydrocarbon lipid molecule. Nonacosane can be found in a number of food items such as garden tomato (variety), papaya, brussel sprouts, and wild carrot, which makes nonacosane a potential biomarker for the consumption of these food products. Nonacosane occurs naturally and has been reported to be a component of a pheromone of Orgyia leucostigma, and evidence suggests it plays a role in the chemical communication of several insects, including the female Anopheles stephensi (a mosquito) . Nonacosane is a straight-chain alkane comprising of 29 carbon atoms. It has a role as a plant metabolite and a volatile oil component. Nonacosane is a natural product found in Euphorbia larica, Quercus salicina, and other organisms with data available. See also: Moringa oleifera leaf oil (part of). A straight-chain alkane comprising of 29 carbon atoms. Nonacosane, isolated from Baphia massaiensis, exhibits weak activities against E. coli, B. subtilis, P. aeruginosa and S. aureus[1]. Nonacosane, isolated from Baphia massaiensis, exhibits weak activities against E. coli, B. subtilis, P. aeruginosa and S. aureus[1].
Fukinanolid
Bakkenolide A is a sesquiterpenoid. Bakkenolide A is a natural product found in Camptacra gracilis, Parasenecio hastatus, and other organisms with data available. See also: Petasites hybridus root (part of). Bakkenolide A is a natural product extracted from Petasites tricholobus. Bakkenolide A inhibits leukemia by regulation of HDAC3 and PI3K/Akt-related signaling pathways[1].
Ricinoleic acid
Ricinoleic acid is found in corn. Ricinoleic acid occurs in castor oil and other oils e.g. grape and ergot (Claviceps purpurea) Ricinoleic acid (12-hydroxy-9-cis-octadecenoic acid) is an unsaturated omega-9 fatty acid that naturally occurs in mature Castor plant (Ricinus communis L., Euphorbiaceae) seeds or in sclerotium of ergot (Claviceps purpurea Tul., Clavicipitaceae). About 90\\% of the fatty acid content in castor oil is the triglyceride formed from ricinoleic acid. Ricinoleic acid is manufactured for industries by saponification or fractional distillation of hydrolyzed castor oil. The zinc salt is used in personal care products, such as deodorants Ricinoleic acid is a (9Z)-12-hydroxyoctadec-9-enoic acid in which the 12-hydroxy group has R-configuration.. It is a conjugate acid of a ricinoleate. Ricinoleic acid is a natural product found in Cephalocroton cordofanus, Crotalaria retusa, and other organisms with data available. See also: Polyglyceryl-6 polyricinoleate (monomer of); Polyglyceryl-4 polyricinoleate (monomer of); Polyglyceryl-5 polyricinoleate (monomer of) ... View More ... CONFIDENCE standard compound; INTERNAL_ID 219; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5632; ORIGINAL_PRECURSOR_SCAN_NO 5630 CONFIDENCE standard compound; INTERNAL_ID 219; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5657; ORIGINAL_PRECURSOR_SCAN_NO 5655 CONFIDENCE standard compound; INTERNAL_ID 219; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5730; ORIGINAL_PRECURSOR_SCAN_NO 5728 CONFIDENCE standard compound; INTERNAL_ID 219; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5665; ORIGINAL_PRECURSOR_SCAN_NO 5664 CONFIDENCE standard compound; INTERNAL_ID 219; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5630; ORIGINAL_PRECURSOR_SCAN_NO 5629 CONFIDENCE standard compound; INTERNAL_ID 219; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5665; ORIGINAL_PRECURSOR_SCAN_NO 5662 Occurs in castor oil and other oils e.g. grape and ergot (Claviceps purpurea)
Verbinone
Verbenone, also known as verbenone, (1r)-isomer, is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Verbenone is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Verbenone is a camphor, celery, and menthol tasting compound and can be found in a number of food items such as spearmint, cabbage, white cabbage, and rosemary, which makes verbenone a potential biomarker for the consumption of these food products. Verbenone is a natural organic compound classified as a terpene that is found naturally in a variety of plants. The chemical has a pleasant characteristic odor. Besides being a natural constituent of plants, it and its analogs are insect pheromones. In particular, verbenone when formulated in a long-lasting matrix has an important role in the control of bark beetles such as the mountain pine beetle and the Southern pine bark beetle . 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one is a carbobicyclic compound that is bicyclo[3.1.1]heptane which is substituted by an oxo group at position 2 and by methyl groups at positions 4, 6 and 6, and which contains a double bond between positions 3 and 4. It is a carbobicyclic compound, a cyclic ketone and an enone. Verbenone is a natural product found in Eucalyptus fasciculosa, Eucalyptus intertexta, and other organisms with data available. Verbenone ((-)-Verbenone) is a natural terpene in leaves of the tree, Verbena officinalis[1]. Verbenone has anti-aggregation pheromone and interrupts the attraction of bark beetles to their aggregation pheromones[2]. Verbenone ((-)-Verbenone) is a natural terpene in leaves of the tree, Verbena officinalis[1]. Verbenone has anti-aggregation pheromone and interrupts the attraction of bark beetles to their aggregation pheromones[2].
(Z)-3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-one
(Z)-3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-one is found in citrus. (Z)-3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-one occurs in peppermint oil, green tea and bergamot oranges (Citrus bergamia).Jasmone is a natural organic compound extracted from the volatile portion of the oil from jasmine flowers. It is a colorless to pale yellow liquid that has the odor of jasmine. Jasmone can exist in two isomeric forms with differing geometry around the pentenyl double bond, cis-jasmone and trans-jasmone. The natural extract contains only the cis form, while synthetic material is often a mixture containing both forms, with the cis form predominating. Both forms have similar odors and chemical properties. (Wikipedia Jasmone is a cyclic ketone. Jasmone is a natural product found in Lonicera japonica, Pulicaria arabica, and other organisms with data available. Occurs in peppermint oil, green tea and bergamot oranges (Citrus bergamia) Cis-Jasmone is a plant-derived natural product. Cis-Jasmone is constitutively released by many flowers and sometimes by leaves as an attractant for pollinators or as a chemical cue for host location by insect flower herbivores. Cis-Jasmone treatment of crop plants not only induces direct defense against herbivores, but also induces indirect defense by releasing VOCs that attract natural enemies[1]. Cis-Jasmone is a plant-derived natural product. Cis-Jasmone is constitutively released by many flowers and sometimes by leaves as an attractant for pollinators or as a chemical cue for host location by insect flower herbivores. Cis-Jasmone treatment of crop plants not only induces direct defense against herbivores, but also induces indirect defense by releasing VOCs that attract natural enemies[1].
2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one
DIMBOA is a lactol that is DIBOA in which the hydrogen at position 7 is replaced by a methoxy group. It has been isolated from the maize plants. It has a role as a plant metabolite and an allelochemical. It is a lactol, a benzoxazine, an aromatic ether and a cyclic hydroxamic acid. It is functionally related to a DIBOA. 2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one is a natural product found in Trichoderma virens with data available. 2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one is found in cereals and cereal products. 2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one is isolated from wheat, in which it is present mainly as glucoside. Appears to be a natural aphicide, insecticide and fungicide. Involved in the in vivo detoxification of herbicides , e.g. Simazin Isolated from wheat, in which it is present mainly as glucoside. Appears to be a natural aphicide, insecticide and fungicide. Involved in the in vivo detoxification of herbicides , e.g. Simazine. (R)-2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one is found in cereals and cereal products and corn. A lactol that is DIBOA in which the hydrogen at position 7 is replaced by a methoxy group. It has been isolated from the maize plants. DIMBOA, an antibiotic, is a benzoxazinoid, part of the chemical defense system of graminaceous plants such as maize, wheat, and rye. DIMBOA possess growth inhibitory properties against many strains of studied bacteria and fungi, such as Staphylococcus aureus, Escherichia coli as well as against Saccharomyces cerevisiae. DIMBOA exhibits a potent free-radical scavenging activity and a weaker iron (III) ions reducing activity. Antioxidant activity[1][2].
Platycodin A
2O-acetylplatycodin D is a triterpenoid saponin. It has a role as a metabolite. 2O-acetylplatycodin D is a natural product found in Platycodon grandiflorus with data available. A natural product found in Platycodon grandiflorum.
bruceosideA
Bruceoside A is a triterpenoid saponin. Bruceoside A is a natural product found in Brucea javanica with data available.
2-Hydroxyacetophenone
2-Hydroxyacetophenone is a principal root volatile of the Carissa edulis[1]. 2-Hydroxyacetophenone shows inhibitory effects on infection of HIV/SARS-CoV S pseudovirus with an IC50 of 1.8 mM[2]. 2-Hydroxyacetophenone is a principal root volatile of the Carissa edulis[1]. 2-Hydroxyacetophenone shows inhibitory effects on infection of HIV/SARS-CoV S pseudovirus with an IC50 of 1.8 mM[2].
2-Hydroxycinnamic acid
2-coumaric acid, also known as o-coumaric acid, is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 2-coumarate. It is a hydroxycinnamic acid, an organic compound that is a hydroxy derivative of cinnamic acid. There are three isomers of coumaric acids: o-coumaric acid, m-coumaric acid, and p-coumaric acid, that differ by the position of the hydroxy substitution of the phenyl group. 2-Hydroxycinnamic acid belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. 2-Hydroxycinnamic acid exists in all living organisms, ranging from bacteria to humans. 2-Hydroxycinnamic acid has been found in a few different foods, such as corns, hard wheats, and olives and in a lower concentration in pomegranates, american cranberries, and peanuts. 2-Hydroxycinnamic acid has also been detected, but not quantified in several different foods, such as carrots, soy beans, ryes, rye bread, and turmerics. Coumaric acid is a hydroxycinnamic acid, an organic compound that is a hydroxy derivative of cinnamic acid. There are three isomers, o-coumaric acid, m-coumaric acid, and p-coumaric acid, that differ by the position of the hydroxy substitution of the phenyl group. p-Coumaric acid is the most abundant isomer of the three in nature. o-Coumaric acid is found in many foods, some of which are common wheat, date, bilberry, and corn. 2-coumaric acid is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 2-coumarate. 2-Hydroxycinnamic acid is a natural product found in Mikania glomerata, Coffea arabica, and other organisms with data available. See also: Ipomoea aquatica leaf (part of). The trans-isomer of 2-coumaric acid. o-Coumaric acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=583-17-5 (retrieved 2024-07-01) (CAS RN: 583-17-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
Tiglic acid
Tiglic acid is a monocarboxylic unsaturated organic acid. It is found in croton oil and in several other natural products. It has also been isolated from the defensive secretion of certain beetles. Tiglic acid, also known as tiglate or tiglinsaeure, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Tiglic acid has a double bond between the second and third carbons of the chain. Tiglic acid and angelic acid form a pair of cis-trans isomers. Tiglic acid is a volatile and crystallizable substance with a sweet, warm, spicy odour. It is used in making perfumes and flavoring agents. The salts and esters of tiglic acid are called tiglates. Tiglic acid is a 2-methylbut-2-enoic acid having its double bond in trans-configuration. It has a role as a plant metabolite. It is functionally related to a crotonic acid. Tiglic acid is a natural product found in Aloe africana, Azadirachta indica, and other organisms with data available. See also: Arctium lappa Root (part of); Petasites hybridus root (part of). A branched-chain fatty acid consisting of 2-butenoic acid having a methyl group at position 2. Flavouring ingredient KEIO_ID T016 Tiglic acid is a monocarboxylic unsaturated organic acid found in croton oil and in several other natural products. Tiglic aci has a role as a plant metabolite[1]. Tiglic acid is a monocarboxylic unsaturated organic acid found in croton oil and in several other natural products. Tiglic aci has a role as a plant metabolite[1].
propaquizafop
CONFIDENCE standard compound; EAWAG_UCHEM_ID 122 Propaquizafop is a phenoxyisopropionic acid herbicide and an acetyl-coA carboxylase inhibitor[1][2].
Pyrimethanil
CONFIDENCE standard compound; INTERNAL_ID 405; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8499; ORIGINAL_PRECURSOR_SCAN_NO 8497 CONFIDENCE standard compound; INTERNAL_ID 405; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8493; ORIGINAL_PRECURSOR_SCAN_NO 8491 CONFIDENCE standard compound; INTERNAL_ID 405; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8504; ORIGINAL_PRECURSOR_SCAN_NO 8502 CONFIDENCE standard compound; INTERNAL_ID 405; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8481; ORIGINAL_PRECURSOR_SCAN_NO 8479 CONFIDENCE standard compound; INTERNAL_ID 405; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8459; ORIGINAL_PRECURSOR_SCAN_NO 8457 CONFIDENCE standard compound; INTERNAL_ID 405; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8532; ORIGINAL_PRECURSOR_SCAN_NO 8531 CONFIDENCE standard compound; EAWAG_UCHEM_ID 2712 Pyrimethanil is a fungicide used on grape vines. COVID info from PDB, Protein Data Bank Fungicide used on grape vines. Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
6-HYDROXYMELATONIN
A member of the class of tryptamines that is melatonin with a hydroxy group substituent at position 6. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D020011 - Protective Agents > D002316 - Cardiotonic Agents D002317 - Cardiovascular Agents 6-Hydroxymelatonin is a primary metabolic of Melatonin, which is metabolized by cytochrome P450 (CYP) 1A2.
21-Deoxycortisol
Plasma 21-deoxycortisol (21DF) is an excellent marker of 21-hydroxylase deficiency. Currently, it is the only marker able to detect heterozygous carriers with 21-hydroxylase deficiency after Adrenocorticotropic Hormone (ACTH) stimulation. The syndrome of congenital adrenal hyperplasia (CAH) comprises the spectrum of autosomal recessive enzymatic disorders that impair cortisol biosynthesis. The hormonal pattern and clinical manifestations result from hyperstimulation of the adrenal cortex by excessive production of ACTH, untied from the negative feedback exerted by reduced cortisol levels, and the ultimate accumulation of F precursors and androgens. These abnormalities predispose the female newborn to ambiguous genitalia (female pseudohermaphroditism) and precocious puberty that may occur in both sexes. CAH due to 21-hydroxylase deficiency (21OHD) comprises nearly 90\\% of all cases, with an estimated worldwide incidence of 1 in 14,000 live births. Because 21-deoxycortisol (21DF) is an 11b-hydroxylase (11bOH) derivative of 17-hydroxyprogesterone (17OHP), its serum levels are parallel and proportionally elevated in patients with 21OHD but decreased or undetectable in those with 11b-hydroxylase deficiency (11bOHD), another genetic disorder. Due to the marked buildup of 17OHP in 21OHD, this precursor steroid can proceed directly to 11-hydroxylation, producing distinct elevations of 21DF (PMID: 16551734, 10731638). Plasma 21-deoxycortisol (21DF) is an excellent marker of 21-hydroxylase deficiency. Currently, it is the only marker able to detect heterozygous carriers with 21-hydroxylase deficiency after Adrenocorticotropic Hormone (ACTH) stimulation. The syndrome of congenital adrenal hyperplasia (CAH) comprises the spectrum of autosomal recessive enzymatic disorders that impair cortisol biosynthesis. The hormonal pattern and clinical manifestations result from hyperstimulation of the adrenal cortex by excessive production of ACTH, untied from the negative feedback exerted by reduced cortisol levels, and the ultimate accumulation of F precursors and androgens. These abnormalities predispose the female newborn to ambiguous genitalia (female pseudohermaphroditism) and precocious puberty that may occur in both sexes. CAH due to 21-hydroxylase deficiency (21OHD) comprises nearly 90\\% of all cases, with an estimated worldwide incidence of 1 in 14,000 live births. Because 21-deoxycortisol (21DF) is an 11b-hydroxylase (11bOH) derivative of 17-hydroxyprogesterone (17OHP), its serum levels are parallel and proportionally elevated in patients with 21OHD but decreased or undetectable in those with 11b-hydroxylase deficiency (11bOHD). Due to the marked buildup of 17OHP in 21OHD, this precursor steroid can proceed directly to 11-hydroxylation, producing distinct elevations of 21DF. (PMID: 16551734, 10731638) [HMDB] D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
Dethiobiotin
Dethiobiotin is a synthetic metabolite that mimic the effects of biotin on gene expression and thus have biotin-like activities. In mammals, biotin serves as a coenzyme for carboxylases such as propionyl-CoA carboxylase. (PMID 12730407) [HMDB]. Dethiobiotin is found in many foods, some of which are agave, garden onion, lime, and black mulberry. Dethiobiotin is a synthetic metabolite that mimic the effects of biotin on gene expression and thus have biotin-like activities. In mammals, biotin serves as a coenzyme for carboxylases such as propionyl-CoA carboxylase. (PMID 12730407). D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D050258 - Mitosis Modulators > D008934 - Mitogens KEIO_ID D075; [MS3] KO009104 KEIO_ID D075; [MS2] KO009103 KEIO_ID D075 D-Desthiobiotin is a biotin derivative used in affinity chromatography and protein chromatography. D-Desthiobiotin also can be used for protein and cell labeling, detection and isolation[1].
L-Histidinol
L-Histidinol, a structural analogue of the essential amino acid L-histidine, enhances the toxicity of a variety of anticancer drugs for many tumour cells of animal origin (PMID:8297120). L-Histidinol inhibits human myristoyl-CoA:protein-myristoyltransferase (hNMT), an essential eukaryotic enzyme that catalyzes the cotranslational transfer of myristate into the NH2-terminal glycine residue of a number of important proteins of diverse function (PMID:9778369). L-Histidinol, a structural analogue of the essential amino acid L-histidine, enhances the toxicity of a variety of anticancer drugs for many tumor cells of animal origin. (PMID 8297120)
N-Acetylleucine
N-Acetyl-L-leucine or N-Acetylleucine, belongs to the class of organic compounds known as N-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-Acetylleucine can also be classified as an alpha amino acid or a derivatized alpha amino acid. Technically, N-Acetylleucine is a biologically available N-terminal capped form of the proteinogenic alpha amino acid L-lecuine. N-acetyl amino acids can be produced either via direct synthesis of specific N-acetyltransferases or via the proteolytic degradation of N-acetylated proteins by specific hydrolases. N-terminal acetylation of proteins is a widespread and highly conserved process in eukaryotes that is involved in protection and stability of proteins (PMID: 16465618). About 85\\\\% of all human proteins and 68\\\\% of all yeast proteins are acetylated at their N-terminus (PMID: 21750686). Several proteins from prokaryotes and archaea are also modified by N-terminal acetylation. The majority of eukaryotic N-terminal-acetylation reactions occur through N-acetyltransferase enzymes or NAT’s (PMID: 30054468). These enzymes consist of three main oligomeric complexes NatA, NatB, and NatC, which are composed of at least a unique catalytic subunit and one unique ribosomal anchor. The substrate specificities of different NAT enzymes are mainly determined by the identities of the first two N-terminal residues of the target protein. The human NatA complex co-translationally acetylates N-termini that bear a small amino acid (A, S, T, C, and occasionally V and G) (PMID: 30054468). NatA also exists in a monomeric state and can post-translationally acetylate acidic N-termini residues (D-, E-). NatB and NatC acetylate N-terminal methionine with further specificity determined by the identity of the second amino acid. N-acetylated amino acids, such as N-acetylleucine can be released by an N-acylpeptide hydrolase from peptides generated by proteolytic degradation (PMID: 16465618). In addition to the NAT enzymes and protein-based acetylation, N-acetylation of free leucine can also occur. In particular, N-Acetylleucine can be biosynthesized from L-leucine and acetyl-CoA by the enzyme leucine N-acetyltransferase (EC 2.3.1.66). Excessive amounts N-acetyl amino acids including N-acetylleucine (as well as N-acetylglycine, N-acetylserine, N-acetylglutamine, N-acetylglutamate, N-acetylalanine, N-acetylmethionine and smaller amounts of N-acetylthreonine, N-acetylisoleucine, and N-acetylvaline) can be detected in the urine with individuals with acylase I deficiency, a genetic disorder (PMID: 16465618). Aminoacylase I is a soluble homodimeric zinc binding enzyme that catalyzes the formation of free aliphatic amino acids from N-acetylated precursors. In humans, Aminoacylase I is encoded by the aminoacylase 1 gene (ACY1) on chromosome 3p21 that consists of 15 exons (OMIM 609924). Individuals with aminoacylase I deficiency will experience convulsions, hearing loss and difficulty feeding (PMID: 16465618). ACY1 can also catalyze the reverse reaction, the synthesis of acetylated amino acids. Many N-acetylamino acids, including N-acetylleucine are classified as uremic toxins if present in high abundance in the serum or plasma (PMID: 26317986; PMID: 20613759). Uremic toxins are a diverse group of endogenously produced molecules that, if not properly cleared or eliminated by the kidneys, can cause kidney damage, cardiovascular disease and neurological deficits (PMID: 18287557). N-Acetyl-L-leucine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=1188-21-2 (retrieved 2024-07-02) (CAS RN: 1188-21-2). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). N-Acetyl-L-leucine is an endogenous metabolite.
Pirimiphos-methyl
CONFIDENCE standard compound; INTERNAL_ID 4028 CONFIDENCE standard compound; INTERNAL_ID 2575 CONFIDENCE standard compound; INTERNAL_ID 8410 D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
Prostaglandin B1
Prostaglandin B1 (PGB1) is a metabolite of PGE1. PGE1 is a prostanoid. Prostanoids is a term that collectively describes prostaglandins, prostacyclines and thromboxanes. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (20:3n-6), arachidonic (20:4n-6), and eicosapentaenoic (20:5n-3) acids, through the action of cyclooxygenases-1 and -2 (COX-1 and COX-2). PGB1does not inhibit phospholipase activity, but oligomers of PGB1 (PGBx) extracted from human neutrophils inhibit human phospholipases A2 in vitro and in situ in a dose-dependent manner; these oligomers inhibit arachidonic acid mobilization in human neutrophils and endothelial cells. One mechanism for the pharmacological effects of PGBx may be inhibition of cell-associated and extracellular phospholipase A2. PGB1 has the ability to enhance peripheral vascular resistance and elevate blood pressure. The effect is not central in origin and apparently is not the result of changes in cholinergic or alpha-adrenoceptor sensitivity or changes in vascular smooth muscle susceptibility per se. PGB1 blocks S-phase DNA synthesis; inhibition of DNA synthesis does not appear to require elevated levels of cAMP. (PMID: 7667505, 1477202, 2129000, 2597672, 6635328). 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 B1 (PGB1) is a metabolite of PGE1. PGE1 is a prostanoid. Prostanoids is a term that collectively describes prostaglandins, prostacyclines and thromboxanes. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (20:3n-6), arachidonic (20:4n-6), and eicosapentaenoic (20:5n-3) acids, through the action of cyclooxygenases-1 and -2 (COX-1 and COX-2).
Carisoprodol
A centrally acting skeletal muscle relaxant whose mechanism of action is not completely understood but may be related to its sedative actions. It is used as an adjunct in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1202) M - Musculo-skeletal system > M03 - Muscle relaxants > M03B - Muscle relaxants, centrally acting agents > M03BA - Carbamic acid esters D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant D002491 - Central Nervous System Agents
Methohexital
Methohexital is only found in individuals that have used or taken this drug. It is an intravenous anesthetic with a short duration of action that may be used for induction of anesthesia. [PubChem]Methohexital binds at a distinct binding site associated with a Cl- ionopore at the GABAA receptor, increasing the duration of time for which the Cl- ionopore is open. The post-synaptic inhibitory effect of GABA in the thalamus is, therefore, prolonged. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CA - Barbiturates, plain N - Nervous system > N01 - Anesthetics > N01A - Anesthetics, general > N01AF - Barbiturates, plain C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C67084 - Barbiturate
N-Acetyltryptophan
N-Acetyl-L-tryptophan or N-Acetyltryptophan, belongs to the class of organic compounds known as N-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-Acetyltryptophan can also be classified as an alpha amino acid or a derivatized alpha amino acid. Technically, N-Acetyltryptophan is a biologically available N-terminal capped form of the proteinogenic alpha amino acid L-tryptophan. N-acetyl amino acids can be produced either via direct synthesis of specific N-acetyltransferases or via the proteolytic degradation of N-acetylated proteins by specific hydrolases. N-terminal acetylation of proteins is a widespread and highly conserved process in eukaryotes that is involved in protection and stability of proteins (PMID: 16465618). About 85\\\\\% of all human proteins and 68\\\\\% of all yeast proteins are acetylated at their N-terminus (PMID: 21750686). Several proteins from prokaryotes and archaea are also modified by N-terminal acetylation. The majority of eukaryotic N-terminal-acetylation reactions occur through N-acetyltransferase enzymes or NAT’s (PMID: 30054468). These enzymes consist of three main oligomeric complexes NatA, NatB, and NatC, which are composed of at least a unique catalytic subunit and one unique ribosomal anchor. The substrate specificities of different NAT enzymes are mainly determined by the identities of the first two N-terminal residues of the target protein. The human NatA complex co-translationally acetylates N-termini that bear a small amino acid (A, S, T, C, and occasionally V and G) (PMID: 30054468). NatA also exists in a monomeric state and can post-translationally acetylate acidic N-termini residues (D-, E-). NatB and NatC acetylate N-terminal methionine with further specificity determined by the identity of the second amino acid. N-acetylated amino acids, such as N-acetyltryptophan can be released by an N-acylpeptide hydrolase from peptides generated by proteolytic degradation (PMID: 16465618). In addition to the NAT enzymes and protein-based acetylation, N-acetylation of free tryptophan can also occur. Many N-acetylamino acids, including N-acetyltryptophan are classified as uremic toxins if present in high abundance in the serum or plasma (PMID: 26317986; PMID: 20613759). Uremic toxins are a diverse group of endogenously produced molecules that, if not properly cleared or eliminated by the kidneys, can cause kidney damage, cardiovascular disease and neurological deficits (PMID: 18287557). N-Acetyltryptophan has also been used as a protein stabilizer. It prevents protein molecules from oxidative degradation by scavenging oxygen dissolved in protein solutions (PMID: 21903216 ). N-Acetyltryptophan has been identified as a catabolite of tryptophan generated by the gut microbiota. After absorption through the intestinal epithelium, tryptophan catabolites enter the bloodstream and are later excreted in the urine (PMID: 28916042). N-Acetyltryptophan is an inhibitor of cytochrome c release and an antagonist of the neurokinin 1 receptor (NK-1R). These inhibitory effects are thought have a useful role in neuroprotection. For instance, in mouse models of amyotrophic lateral sclerosis (ALS) the administration of N-Acetyltryptophan has been shown delay disease onset, extend survival, and ameliorate deterioration in motor performance ALS transgenic mice (PMID: 25986728). N-acetyltryptophan has been shown to significantly reduce blood-brain barrier permeability and improve functional outcome in rat models of traumatic brain injury (PMID: 29256408). N-Acetyltryptophan has also been shown to have a role in preventing hepatic ischemia-reperfusion injury. This is thought to occur through de-activation of the RIP2/caspase/IL-1beta signaling pathway (PMID: 31184936). D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors Ac-DL-Trp-OH is an endogenous metabolite. Ac-DL-Trp-OH is an endogenous metabolite. N-Acetyl-L-tryptophan is an endogenous metabolite.
Ampicillin
Ampicillin is found in common pea. It is also a potential contaminant of cows milk arising from its veterinary use. Ampicillin is a semi-synthetic derivative of penicillin that functions as an orally active broad-spectrum antibiotic. It has been used extensively to treat bacterial infections since 1961. It is considered part of the aminopenicillin family and is roughly equivalent to amoxicillin in terms of spectrum and level of activity J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01C - Beta-lactam antibacterials, penicillins > J01CA - Penicillins with extended spectrum D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams S - Sensory organs > S01 - Ophthalmologicals > S01A - Antiinfectives > S01AA - Antibiotics D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D010406 - Penicillins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic KEIO_ID A197
Garlon
CONFIDENCE standard compound; INTERNAL_ID 59; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4237; ORIGINAL_PRECURSOR_SCAN_NO 4232 CONFIDENCE standard compound; INTERNAL_ID 59; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4245; ORIGINAL_PRECURSOR_SCAN_NO 4242 CONFIDENCE standard compound; INTERNAL_ID 59; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4244; ORIGINAL_PRECURSOR_SCAN_NO 4241 CONFIDENCE standard compound; EAWAG_UCHEM_ID 2946 EAWAG_UCHEM_ID 2946; CONFIDENCE standard compound D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
Quinaldic acid
Quinaldic acid, also known as quinaldate, 2-carboxyquinoline, or quinoline-2-carboxylic acid, belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. The quinoline ring system is a double-ring structure composed of a benzene and a pyridine ring fused at two adjacent carbon atoms. Quinaldic acid is a quinoline having a carboxy group at the 2-position. It is a solid that is moderately soluble in water with a melting point of 156°C. Quinaldic acid is a metabolite of tryptophan degradation that is formed via the kynurenine pathway; it is formed through the dehydroxylation of the intermediate kynurenic acid (PMID: 13385219). It is excreted in urine, and its urine concentration is decreased in individuals suffering from chronic alcoholism (PMID: 25754126). Quinaldic acid has been shown to inhibit proinsulin synthesis in pancreatic islet cells (PMID: 373355). Quinaldic acid has been shown to have anti-proliferative or anti-tumour effects and has been found to alter the expression of the p53 tumour suppressor gene as well as the phosphorylation of the p53 protein in in vitro studies (PMID: 30780127). A product of l-tryptophan catabolism, via kynurenic acid, found in human urine. [HMDB] Quinoline-2-carboxylic acid is an endogenous metabolite.
Dephospho-CoA
Dephospho-CoA, also known as 3-dephospho-CoA, belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribonucleosides with a diphosphate group linked to the ribose moiety. Thus, dephospho-CoA is considered to be a fatty ester lipid molecule. Dephospho-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, dephospho-CoA has been detected, but not quantified in, several different foods, such as wild leeks, summer savouries, arctic blackberries, biscuits, and persimmons. This could make dephospho-CoA a potential biomarker for the consumption of these foods. Dephospho-CoA is an intermediate in pantothenate and CoA biosynthesis. It is a substrate for bifunctional coenzyme A synthase which contains the dephospho-CoA kinase (EC 2.7.1.24). This enzyme catalyzes the final step in CoA biosynthesis: the phosphorylation of the 3-hydroxyl group of ribose using ATP as a phosphate donor. The reaction is ATP + 3-dephospho-CoA = ADP + CoA. Dephospho-CoA is a substrate for Ectonucleotide pyrophosphatase/phosphodiesterase 1, Ectonucleotide pyrophosphatase/phosphodiesterase 3 and Ectonucleotide pyrophosphatase/phosphodiesterase 2. [HMDB]. Dephospho-CoA is found in many foods, some of which are cardamom, epazote, lemon balm, and mammee apple. Acquisition and generation of the data is financially supported in part by CREST/JST.
3-Hydroxyl kyneurenine
Hydroxykynurenine is a free radical generator and a bioprecursor quinolinic acid which is a endogenous excitotoxin (PMID 16697652). It is a product of enzyme kynurenine 3-monooxygenase in the tryptophan catabolism pathway (Reactome http://www.reactome.org). [HMDB] Hydroxykynurenine is a free radical generator and a bioprecursor quinolinic acid which is a endogenous excitotoxin (PMID 16697652). It is a product of enzyme kynurenine 3-monooxygenase in the tryptophan catabolism pathway (Reactome http://www.reactome.org). Acquisition and generation of the data is financially supported in part by CREST/JST. [Raw Data] CBA12_3-OH-kynurenine_pos_20eV_1-4_01_802.txt [Raw Data] CBA12_3-OH-kynurenine_pos_10eV_1-4_01_801.txt [Raw Data] CBA12_3-OH-kynurenine_pos_50eV_1-4_01_805.txt [Raw Data] CBA12_3-OH-kynurenine_pos_40eV_1-4_01_804.txt [Raw Data] CBA12_3-OH-kynurenine_pos_30eV_1-4_01_803.txt C26170 - Protective Agent > C275 - Antioxidant KEIO_ID H050; [MS3] KO009001 KEIO_ID H050; [MS2] KO009000 KEIO_ID H050
Cyclamic acid
Cyclamic acid is an artificial sweetening agent, usually employed as Na or Ca salt (cyclamate). Use suspended in some countries, including USA, because of possible weak carcinogenic activity (disputed). Cyclamic acid is a permitted in EU at levels of 250-1600 ppm in food products.Cyclamic acid is a compound with formula C6H11NHSO2OH D000074385 - Food Ingredients > D005503 - Food Additives D010592 - Pharmaceutic Aids > D005421 - Flavoring Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 2813
fleroxacin
J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01M - Quinolone antibacterials > J01MA - Fluoroquinolones D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic D004791 - Enzyme Inhibitors
Dihydrodiethylstilbestrol
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens D000970 - Antineoplastic Agents
Zoxazolamine
D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant C26170 - Protective Agent > C921 - Uricosuric Agent D002491 - Central Nervous System Agents
Beclometasone
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
Ceftriaxone
Ceftriaxone is only found in individuals that have used or taken this drug. It is a broad-spectrum cephalosporin antibiotic with a very long half-life and high penetrability to meninges, eyes and inner ears. [PubChem]Ceftriaxone works by inhibiting the mucopeptide synthesis in the bacterial cell wall. The beta-lactam moiety of Ceftriaxone binds to carboxypeptidases, endopeptidases, and transpeptidases in the bacterial cytoplasmic membrane. These enzymes are involved in cell-wall synthesis and cell division. By binding to these enzymes, Ceftriaxone results in the formation of of defective cell walls and cell death. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DD - Third-generation cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Cytisine
N - Nervous system > N07 - Other nervous system drugs > N07B - Drugs used in addictive disorders > N07BA - Drugs used in nicotine dependence C78272 - Agent Affecting Nervous System > C47796 - Cholinergic Agonist > C73579 - Nicotinic Agonist relative retention time with respect to 9-anthracene Carboxylic Acid is 0.054 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.052 Cytisinicline (Cytisine) is an alkaloid. Cytisinicline (Cytisine) is a partial agonist of α4β2 nAChRs[1], and partial to full agonist at β4 containing receptors and α7 receptors[2]. Has been used medically to help with smoking cessation[3]. Cytisinicline (Cytisine) is an alkaloid. Cytisinicline (Cytisine) is a partial agonist of α4β2 nAChRs[1], and partial to full agonist at β4 containing receptors and α7 receptors[2]. Has been used medically to help with smoking cessation[3]. Cytisinicline (Cytisine) is an alkaloid. Cytisinicline (Cytisine) is a partial agonist of α4β2 nAChRs[1], and partial to full agonist at β4 containing receptors and α7 receptors[2]. Has been used medically to help with smoking cessation[3].
Aristospan
C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents
Phenylpropanolamine
Phenylpropanolamine is a sympathomimetic that acts mainly by causing release of norepinephrine but also has direct agonist activity at some adrenergic receptors. It is most commonly used as a nasal vasoconstrictor and an appetite depressant. -- Pubchem [HMDB] Phenylpropanolamine is a sympathomimetic that acts mainly by causing release of norepinephrine but also has direct agonist activity at some adrenergic receptors. It is most commonly used as a nasal vasoconstrictor and an appetite depressant. -- Pubchem. R - Respiratory system > R01 - Nasal preparations > R01B - Nasal decongestants for systemic use > R01BA - Sympathomimetics D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D019141 - Respiratory System Agents > D014663 - Nasal Decongestants D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents D019440 - Anti-Obesity Agents > D001067 - Appetite Depressants CONFIDENCE standard compound; INTERNAL_ID 1547
Loxapine
Loxapine is only found in individuals that have used or taken this drug. It is an antipsychotic agent used in schizophrenia. [PubChem]Loxapine is a dopamine antagonist, and also a serotonin 5-HT2 blocker. The exact mode of action of Loxapine has not been established, however changes in the level of excitability of subcortical inhibitory areas have been observed in several animal species in association with such manifestations of tranquilization as calming effects and suppression of aggressive behavior. N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AH - Diazepines, oxazepines, thiazepines and oxepines D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent Loxapine is an orally active dopamine inhibitor, 5-HT receptor antagonist and also a dibenzoxazepine anti-psychotic agent[1][4].
4-Chlorophenoxyacetic acid
CONFIDENCE standard compound; INTERNAL_ID 1191; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3757; ORIGINAL_PRECURSOR_SCAN_NO 3752 CONFIDENCE standard compound; INTERNAL_ID 1191; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3829; ORIGINAL_PRECURSOR_SCAN_NO 3825 CONFIDENCE standard compound; INTERNAL_ID 1191; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4159; ORIGINAL_PRECURSOR_SCAN_NO 4154 CONFIDENCE standard compound; INTERNAL_ID 1191; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3737; ORIGINAL_PRECURSOR_SCAN_NO 3736 CONFIDENCE standard compound; INTERNAL_ID 1191; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4074; ORIGINAL_PRECURSOR_SCAN_NO 4072 CONFIDENCE standard compound; INTERNAL_ID 1191; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4080; ORIGINAL_PRECURSOR_SCAN_NO 4076 KEIO_ID C151
Diethylhexyl adipate
Diethylhexyl adipate (DEHA) is an indirect food additive arising from contact with polymers and adhesives. DEHA is a plasticizer. DEHA is an ester of 2-ethylhexanol and adipic acid. Its chemical formula is C22H42O4. Indirect food additive arising from contact with polymers and adhesives
Phosalone
CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9787; ORIGINAL_PRECURSOR_SCAN_NO 9783 CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9765; ORIGINAL_PRECURSOR_SCAN_NO 9762 CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9731; ORIGINAL_PRECURSOR_SCAN_NO 9728 CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9703; ORIGINAL_PRECURSOR_SCAN_NO 9702 CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9750; ORIGINAL_PRECURSOR_SCAN_NO 9747 CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9781; ORIGINAL_PRECURSOR_SCAN_NO 9778 Phosalone is an organophosphate chemical commonly used as an insecticide and acaricide. It is developed by Rhone-Poulenc in France but EU eliminated it from pesticide registration on December 2006. D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals
Fluocinonide
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
Indole-3-carboxylic acid
Indole-3-carboxylic acid, also known as 3-carboxyindole or 3-indolecarboxylate, belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Naphthylmethylindoles: Any compound containing a 1H-indol-3-yl-(1-naphthyl)methane structure with substitution at the nitrogen atom of the indole ring by an alkyl, haloalkyl, alkenyl, cycloalkylmethyl, cycloalkylethyl, 1-(N-methyl-2-piperidinyl)methyl, or 2-(4-morpholinyl)ethyl group whether or not further substituted in the indole ring to any extent and whether or not substituted in the naphthyl ring to any extent. One example given is JWH-250. Outside of the human body, indole-3-carboxylic acid has been detected, but not quantified in several different foods, such as brassicas, broccoli, pulses, common beets, and barley. This could make indole-3-carboxylic acid a potential biomarker for the consumption of these foods. Notice the pentyl group substituted onto the nitrogen atom of the indole ring. Note that this definition encompasses only those compounds that have OH groups attached to both the phenyl and the cyclohexyl rings, and so does not include compounds such as O-1871 which lacks the cyclohexyl OH group, or compounds such as JWH-337 or JWH-344 which lack the phenolic OH group. Present in plants, e.g. apple (Pyrus malus), garden pea (Pisum sativum) and brassicas Indole-3-carboxylic acid is a normal urinary indolic tryptophan metabolite and has been found elevated in patients with liver diseases[1][2]. Indole-3-carboxylic acid is a normal urinary indolic tryptophan metabolite and has been found elevated in patients with liver diseases[1][2].
Zeranol
Zeranol is isolated from Fusarium species. It is an anabolic agent and estrogenic agent (mainly veterinary use). Zeranol is used as a growth promoter for food animals. It was banned by the EU in 1989, but is still permitted in the USA and some other countries. It may also arise in livestock by ingestion of Fusarium contaminated pasture or feeds D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens Same as: D06362
FUSARENON X
D009676 - Noxae > D011042 - Poisons > D014255 - Trichothecenes D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins
Methyl caffeate
Methyl caffeate, an antimicrobial agent, shows moderate antimicrobial and prominent antimycobacterial activities. Methyl caffeate also exhibits α-glucosidase inhibition activity, oxidative stress inhibiting activity, anti-platelet activity, antiproliferative activity in cervix adenocarcinoma and anticancer activity in lung and leukmia cell lines[1]. Methyl caffeate, an antimicrobial agent, shows moderate antimicrobial and prominent antimycobacterial activities. Methyl caffeate also exhibits α-glucosidase inhibition activity, oxidative stress inhibiting activity, anti-platelet activity, antiproliferative activity in cervix adenocarcinoma and anticancer activity in lung and leukmia cell lines[1].
Zaleplon
Zaleplon is a sedative/hypnotic, mainly used for insomnia. It is known as a nonbenzodiazepine hypnotic. Zaleplon interacts with the GABA receptor complex and shares some of the pharmacological properties of the benzodiazepines. Zaleplon is a schedule IV drug in the United States. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CF - Benzodiazepine related drugs D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic D002491 - Central Nervous System Agents > D000927 - Anticonvulsants
Chloroprocaine
Chloroprocaine hydrochloride is a local anesthetic given by injection during surgical procedures and labor and delivery. Chloroprocaine, like other local anesthetics, blocks the generation and the conduction of nerve impulses, presumably by increasing the threshold for electrical excitation in the nerve, by slowing the propagation of the nerve impulse and by reducing the rate of rise of the action potential. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics N - Nervous system > N01 - Anesthetics > N01B - Anesthetics, local > N01BA - Esters of aminobenzoic acid D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent
Metaraminol
Metaraminol is only found in individuals that have used or taken this drug. It is an adrenergic agonist that acts predominantly at alpha adrenergic receptors and also stimulates the release of norepinephrine. It has been used primarily as a vasoconstrictor in the treatment of hypotension. [PubChem]Metaraminol acts through peripheral vasoconstriction by acting as a pure alpha-1 adrenergic receptor agonist, consequently increasing systemic blood pressure (both systolic & diastolic). Its effect is thought to be associated with the inhibition of adenyl cyclase which leads to an inhibition of the production of cAMP. Another effect of Metaraminol is that it releases norepinephrine from its storage sites indirectly. C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CA - Adrenergic and dopaminergic agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents
Pemoline
N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics > N06BA - Centrally acting sympathomimetics D002491 - Central Nervous System Agents > D000697 - Central Nervous System Stimulants C78272 - Agent Affecting Nervous System > C47795 - CNS Stimulant
ORYZALIN
D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D050258 - Mitosis Modulators > D050256 - Antimitotic Agents > D050257 - Tubulin Modulators D000970 - Antineoplastic Agents > D050256 - Antimitotic Agents D000890 - Anti-Infective Agents > D013424 - Sulfanilamides D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals CONFIDENCE standard compound; EAWAG_UCHEM_ID 3099 CONFIDENCE standard compound; INTERNAL_ID 2333 CONFIDENCE standard compound; INTERNAL_ID 8465
Lomefloxacin
Lomefloxacin is only found in individuals that have used or taken this drug. It is a fluoroquinolone antibiotic, used to treat bacterial infections including bronchitis and urinary tract infections. It is also used to prevent urinary tract infections prior to surgery.Lomefloxacin is a bactericidal fluoroquinolone agent with activity against a wide range of gram-negative and gram-positive organisms. The bactericidal action of lomefloxacin results from interference with the activity of the bacterial enzymes DNA gyrase and topoisomerase IV, which are needed for the transcription and replication of bacterial DNA. DNA gyrase appears to be the primary quinolone target for gram-negative bacteria. Topoisomerase IV appears to be the preferential target in gram-positive organisms. Interference with these two topoisomerases results in strand breakage of the bacterial chromosome, supercoiling, and resealing. As a result DNA replication and transcription is inhibited. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01M - Quinolone antibacterials > J01MA - Fluoroquinolones D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors S - Sensory organs > S01 - Ophthalmologicals > S01A - Antiinfectives > S01AE - Fluoroquinolones D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic D004791 - Enzyme Inhibitors
Diethanolamine
Diethanolamine, often abbreviated as DEA, is an organic chemical compound which is both a secondary amine and a dialcohol. A dialcohol has two hydroxyl groups in its molecule. Like other amines, diethanolamine acts as a weak base. Diethanolamine is widely used in the preparation of diethanolamides and diethanolamine salts of long-chain fatty acids that are formulated into soaps and surfactants used in liquid laundry and dishwashing detergents, cosmetics, shampoos, and hair conditioners. Diethanolamine is also used in textile processing, in industrial gas purification to remove acid gases, as an anticorrosion agent in metalworking fluids, and in preparations of agricultural chemicals. Aqueous diethanolamine solutions are used as solvents for numerous drugs that are administered intravenously. [HMDB] Diethanolamine, often abbreviated as DEA, is an organic chemical compound which is both a secondary amine and a dialcohol. A dialcohol has two hydroxyl groups in its molecule. Like other amines, diethanolamine acts as a weak base. Diethanolamine is widely used in the preparation of diethanolamides and diethanolamine salts of long-chain fatty acids that are formulated into soaps and surfactants used in liquid laundry and dishwashing detergents, cosmetics, shampoos, and hair conditioners. Diethanolamine is also used in textile processing, in industrial gas purification to remove acid gases, as an anticorrosion agent in metalworking fluids, and in preparations of agricultural chemicals. Aqueous diethanolamine solutions are used as solvents for numerous drugs that are administered intravenously.
dCDP
dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. [HMDB]. dCDP is found in many foods, some of which are oil palm, sweet bay, garden onion (variety), and italian sweet red pepper. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. Acquisition and generation of the data is financially supported in part by CREST/JST.
Ascorbic acid 2-sulfate
Ascorbic acid 2-sulfate belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Ascorbic acid 2-sulfate is an extremely weak basic (essentially neutral) compound (based on its pKa). Ascorbic acid 2-sulfate is a metabolite of vitamin C. Vitamin C, also known as L-ascorbic acid or L-ascorbate, is an essential nutrient for humans and certain other animal species. In living organisms, ascorbate acts as an antioxidant by protecting the body against oxidative stress. It is also a cofactor in at least eight enzymatic reactions including several collagen synthesis reactions that, when dysfunctional, cause the most severe symptoms of scurvy (Wikipedia). D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D000924 - Anticholesteremic Agents D009676 - Noxae > D000963 - Antimetabolites
N-Acetylhistidine
N-Acetyl-L-histidine or N-Acetylhistidine, belongs to the class of organic compounds known as N-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-Acetylhistidine can also be classified as an alpha amino acid or a derivatized alpha amino acid. Technically, N-Acetylhistidine is a biologically available N-terminal capped form of the proteinogenic alpha amino acid L-histidine. N-acetyl amino acids can be produced either via direct synthesis of specific N-acetyltransferases or via the proteolytic degradation of N-acetylated proteins by specific hydrolases. N-terminal acetylation of proteins is a widespread and highly conserved process in eukaryotes that is involved in protection and stability of proteins (PMID: 16465618). About 85\\% of all human proteins and 68\\% of all yeast proteins are acetylated at their N-terminus (PMID: 21750686). Several proteins from prokaryotes and archaea are also modified by N-terminal acetylation. The majority of eukaryotic N-terminal-acetylation reactions occur through N-acetyltransferase enzymes or NAT’s (PMID: 30054468). These enzymes consist of three main oligomeric complexes NatA, NatB, and NatC, which are composed of at least a unique catalytic subunit and one unique ribosomal anchor. The substrate specificities of different NAT enzymes are mainly determined by the identities of the first two N-terminal residues of the target protein. The human NatA complex co-translationally acetylates N-termini that bear a small amino acid (A, S, T, C, and occasionally V and G) (PMID: 30054468). NatA also exists in a monomeric state and can post-translationally acetylate acidic N-termini residues (D-, E-). NatB and NatC acetylate N-terminal methionine with further specificity determined by the identity of the second amino acid. N-acetylated amino acids, such as N-acetylhistidine can be released by an N-acylpeptide hydrolase from peptides generated by proteolytic degradation (PMID: 16465618). In addition to the NAT enzymes and protein-based acetylation, N-acetylation of free histidine can also occur. In particular, N-Acetylhistidine can be biosynthesized from L-histidine and acetyl-CoA by the enzyme histidine N-acetyltransferase (EC 2.3.1.33). Many N-acetylamino acids are classified as uremic toxins if present in high abundance in the serum or plasma (PMID: 26317986; PMID: 20613759). Uremic toxins are a diverse group of endogenously produced molecules that, if not properly cleared or eliminated by the kidneys, can cause kidney damage, cardiovascular disease and neurological deficits (PMID: 18287557). Constituent of the tissues of various fish and amphibian subspecies N-Acetylhistidine is found in fishes. KEIO_ID A073
N-METHYLANILINE
N-methylaniline, also known as methylphenylamine or N-methylbenzenamine, is a member of the class of compounds known as phenylalkylamines. Phenylalkylamines are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group. N-methylaniline is soluble (in water) and a strong basic compound (based on its pKa). N-methylaniline can be found in a number of food items such as carrot, wild carrot, orange bell pepper, and red bell pepper, which makes N-methylaniline a potential biomarker for the consumption of these food products. N-Methylaniline (NMA) is an aniline derivative. It is an organic compound with the chemical formula C6H5NH(CH3). The substance exists as a colorless or slightly yellow viscous liquid and turns brown when exposed to air. The chemical is insoluble in water. It is used as a latent and coupling solvent and is also used as an intermediate for dyes, agrochemicals and other organic products manufacturing. NMA is toxic and exposure can cause damage to the central nervous system and can also cause liver and kidney failure . CONFIDENCE standard compound; INTERNAL_ID 8126 KEIO_ID M066
Dibenz[a,j]acridine
D009676 - Noxae > D002273 - Carcinogens CONFIDENCE standard compound; INTERNAL_ID 8309 CONFIDENCE standard compound; INTERNAL_ID 8180
2-Phenylacetamide
2-Phenylacetamide is an intermediate in phenylalanine metabolism and styrene degradation(KEGG ID C02505). It is the third to last step in the synthesis of phenylacetylglutamine and is converted from phenylalanine via the enzyme phenylalanine 2-monooxygenase [EC:1.13.12.9]. It is then converted to phenylacetate via the enzyme amidase [EC:3.5.1.4]. [HMDB] 2-Phenylacetamide is an intermediate in phenylalanine metabolism and styrene degradation(KEGG ID C02505). It is the third to last step in the synthesis of phenylacetylglutamine and is converted from phenylalanine via the enzyme phenylalanine 2-monooxygenase [EC:1.13.12.9]. It is then converted to phenylacetate via the enzyme amidase [EC:3.5.1.4]. 2-Phenylacetamide is an endogenous metabolite.
4-Hydroxyquinoline
CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 53 CONFIDENCE standard compound; INTERNAL_ID 2492 KEIO_ID H139
Benzyl acetate
Benzyl acetate, also known as benzyl ethanoate or fema 2135, belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyl acetate is a sweet, apple, and apricot tasting compound. Benzyl acetate is found, on average, in the highest concentration within sweet basils. Benzyl acetate has also been detected, but not quantified, in several different foods, such as figs, fruits, pomes, tea, and alcoholic beverages. On high concnetrations benzyl acetate is a potentially toxic compound. If the compound has entered the eyes, they should be washed with large quantities of isotonic saline or water. Occurs in jasmine, apple, cherry, guava fruit and peel, wine grape, white wine, tea, plum, cooked rice, Bourbon vanilla, naranjila fruit (Solanum quitoense), Chinese cabbage and quince. Flavouring agent Benzyl acetate is a constituent of jasmin and of the essential oils of ylang-ylang and neroli. Natural sources of Benzyl acetate include varieties of flowers like jasmine (Jasminum), and fruits like pear, apple[1]. Benzyl acetate is a constituent of jasmin and of the essential oils of ylang-ylang and neroli. Natural sources of Benzyl acetate include varieties of flowers like jasmine (Jasminum), and fruits like pear, apple[1].
Cetraxate
A cyclohexanecarboxylate ester that consists of 4-(2-carboxyethyl)phenyl cyclohexanecarboxylate bearing an aminomethyl substituent at the 4-position. C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents
Fluperlapine
D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C66885 - Serotonin Antagonist C78272 - Agent Affecting Nervous System > C66883 - Dopamine Antagonist
Rufloxacin
Rufloxacin belongs to the family of Phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01M - Quinolone antibacterials > J01MA - Fluoroquinolones D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic D004791 - Enzyme Inhibitors Same as: D02474
1-Hydroxy-2-naphthoic acid
1-Hydroxy-2-naphthoic acid is an endogenous metabolite.
L-3-Cyanoalanine
3-cyano-l-alanine, also known as L-beta-cyanoalanine or 3-cyanoalanine, (D)-isomer, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. 3-cyano-l-alanine is soluble (in water) and an extremely strong acidic compound (based on its pKa). 3-cyano-l-alanine can be found in a number of food items such as conch, abiyuch, rubus (blackberry, raspberry), and lemon thyme, which makes 3-cyano-l-alanine a potential biomarker for the consumption of these food products. 3-cyano-l-alanine exists in all living organisms, ranging from bacteria to humans. L-3-Cyanoalanine, also known as L-beta-cyanoalanine, belongs to the class of organic compounds known as L-alpha-amino acids. These are alpha-amino acids which have the L-configuration of the alpha-carbon atom. L-3-Cyanoalanine is a very strong basic compound (based on its pKa). L-3-Cyanoalanine exists in all living organisms, ranging from bacteria to humans. Outside of the human body, L-3-cyanoalanine has been detected, but not quantified in, several different foods, such as summer savouries, orange bell peppers, red rices, mixed nuts, and green bell peppers. This could make L-3-cyanoalanine a potential biomarker for the consumption of these foods.
4-Methoxyglucobrassicin
An indolylmethylglucosinolic acid that is glucobrassicin bearing a methoxy substituent at position 4 on the indole ring.
Gluconapin
Gluconapin, also known as 3-butenyl glucosinolate, belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Gluconapin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, gluconapin has been detected, but not quantified in, several different foods, such as horseradish, swedes, cabbages, and Chinese mustards. This could make gluconapin a potential biomarker for the consumption of these foods. Gluconapin is isolated from rapeseeds and many other Brassica species. Isolated from rape seeds and many other Brassica subspecies Gluconapin is found in many foods, some of which are chinese mustard, white cabbage, horseradish, and brassicas. Acquisition and generation of the data is financially supported in part by CREST/JST.
13-OxoODE
13-oxoODE is produced from 13-HODE by a NAD+-dependent dehydrogenase present in rat colonic mucosa. 13-OxoODE has been shown to stimulate cell proliferation when instilled intrarectally in rats. 13-OxoODE has also been detected in preparations of rabbit reticulocyte plasma and mitochondrial membranes, mostly esterified to phospholipids. Production of 13-oxoODE is putatively linked to the maturation of reticulocytes to erythrocytes through the activity of 15-LO. [HMDB] 13-oxoODE is produced from 13-HODE by a NAD+-dependent dehydrogenase present in rat colonic mucosa. 13-OxoODE has been shown to stimulate cell proliferation when instilled intrarectally in rats. 13-OxoODE has also been detected in preparations of rabbit reticulocyte plasma and mitochondrial membranes, mostly esterified to phospholipids. Production of 13-oxoODE is putatively linked to the maturation of reticulocytes to erythrocytes through the activity of 15-LO.
Dihydrostreptomycin
S - Sensory organs > S01 - Ophthalmologicals > S01A - Antiinfectives > S01AA - Antibiotics C784 - Protein Synthesis Inhibitor > C2363 - Aminoglycoside Antibiotic D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C254 - Anti-Infective Agent > C258 - Antibiotic Origin: Microbe, Glycosides, Aminoglycosides KEIO_ID D108; [MS2] KO008925 KEIO_ID D108
Pralidoxime
Pralidoxime is an antidote to organophosphate pesticides and chemicals. Organophosphates bind to the esteratic site of acetylcholinesterase, which results initially in reversible inactivation of the enzyme. If given within 24 hours,after organophosphate exposure, pralidoxime reactivates the enzyme cholinesterase by cleaving the phosphate-ester bond formed between the organophosphate and acetylcholinesterase. V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AB - Antidotes D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002801 - Cholinesterase Reactivators Acquisition and generation of the data is financially supported in part by CREST/JST. C78272 - Agent Affecting Nervous System > C47796 - Cholinergic Agonist D020011 - Protective Agents > D000931 - Antidotes D004793 - Enzyme Reactivators
Sissotrin
Sissotrin is found in chickpea. Sissotrin is a constituent of Cicer arietinum (chickpea). Constituent of Cicer arietinum (chickpea). Biochanin A 7-glucoside is found in chickpea. Acquisition and generation of the data is financially supported in part by CREST/JST.
Glucotropaeolin
Glucotropeolin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Outside of the human body, glucotropaeolin has been detected, but not quantified in, several different foods, such as white mustards, garden cress, horseradish, cabbages, and Brassicas. This could make glucotropaeolin a potential biomarker for the consumption of these foods. Glucotropaeolin is isolated from seeds of Tropaeolum majus (garden nasturtium), Lepidium sativum (garden cress), and other crucifers. Isolated from seeds of Tropaeolum majus (garden nasturtium), Lepidium sativum (garden cress) and other crucifers. Glucotropaeolin is found in many foods, some of which are brassicas, horseradish, papaya, and white mustard. Acquisition and generation of the data is financially supported in part by CREST/JST.
Petunidin-3-(p-coumaroyl)-rutinoside-5-glucoside
Acquisition and generation of the data is financially supported in part by CREST/JST.
Himbacine
A piperidine alkaloid that is decahydronaphtho[2,3-c]furan-1(3H)-one substituted by a methyl group at position 3 and a 2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl group at position 4. It has been isolated from the bark of Australian magnolias. D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics relative retention time with respect to 9-anthracene Carboxylic Acid is 0.814 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.809
6-Hydroxydaidzein
6-Hydroxydaidzein is found in pulses. 6-Hydroxydaidzein is isolated from fermented soybeans (Glycine max Isolated from fermented soybeans (Glycine max). 6-Hydroxydaidzein is found in soy bean and pulses.
Lampranthin II
Panasenoside, also known as lilyn, is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Panasenoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Panasenoside can be found in tea, which makes panasenoside a potential biomarker for the consumption of this food product. Kaempferol 3-O-sophoroside, a derivative of Kaempferol, is isolated from the leaves of cultivated mountain ginseng (Panax ginseng) with anti-inflammatory effects[1]. Kaempferol 3-O-sophoroside, a derivative of Kaempferol, is isolated from the leaves of cultivated mountain ginseng (Panax ginseng) with anti-inflammatory effects[1].
Phytoene
Phytoene, also known as all-trans-phytoene or 15-cis-phytoene, is a member of the class of compounds known as carotenes. Carotenes are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Thus, phytoene is considered to be an isoprenoid lipid molecule. Phytoene can be found in a number of food items such as turmeric, garden onion, winter squash, and coconut, which makes phytoene a potential biomarker for the consumption of these food products. Phytoene can be found primarily in blood and breast milk. Phytoene (FY-toe-een) is a 40-carbon intermediate in the biosynthesis of carotenoids. The synthesis of phytoene is the first committed step in the synthesis of carotenoids in plants. Phytoene is produced from two molecules of geranylgeranyl pyrophosphate (GGPP) by the action of the enzyme phytoene synthase. The two GGPP molecules are condensed together followed by removal of diphosphate and proton shift leading to the formation of phytoene . Phytoene, also known as 7,7,8,8,11,11,12,12-octahydrocarotene, is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds, and crustacea. Animals are unable to synthesize carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer-preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important (PMID: 1416048, 15003396). D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids
Multinoside A
Multinoside A, also known as quercetin 3-(4-glucosylrhamnoside), is a member of the class of compounds known as flavonoid-3-O-glycosides. Flavonoid-3-O-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Multinoside A is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Multinoside A can be found in fruits such as peach (Prunus persica), which makes multinoside A a potential biomarker for the consumption of these food products. Isolated from Prunus persica. Quercetin 3-(4-glucosylrhamnoside) is found in fruits and peach.
6-Aminopenicillanic acid
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 6-Aminopenicillanic acid is a metabolite of penicillin v; penicillin g.
Benzoin
(±)-Benzoin is a flavouring ingredient.Benzoin is an organic compound with the formula PhCH(OH)C(O)Ph. It is a hydroxy ketone attached to two phenyl groups. It appears as off-white crystals, with a light camphor-like odor. Benzoin is synthesized from benzaldehyde in the benzoin condensation. It is chiral and it exists as a pair of enantiomers: (R)-benzoin and (S)-benzoin. (Wikipedia C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent Flavouring ingredient Benzoin is a kind of alsamic resin isolated from the styracaceae family. Benzoin can be used as a colour additive used for marking plants[1].
Chebulinic acid
Chebulinic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=18942-26-2 (retrieved 2024-09-27) (CAS RN: 18942-26-2). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
7-ACA
7beta-aminocephalosporanic acid is the alpha,beta-unsaturated monocarboxylic acid that is the active nucleus for the synthesis of cephalosporins and intermediates. It is functionally related to a cephalosporanic acid. It is a tautomer of a 7beta-aminocephalosporanic acid zwitterion. 7-Aminocephalosporanic acid has been reported in Apis cerana D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams
Picein
Picein is a glycoside. Picein is a natural product found in Salix candida, Halocarpus biformis, and other organisms with data available. Picein, isolated from Picrorhiza kurroa, is a naturally occurring antioxidant[1]. Picein, isolated from Picrorhiza kurroa, is a naturally occurring antioxidant[1].
Androstanedione
Androstanedione belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Thus, androstanedione is considered to be a steroid lipid molecule. Androstanedione is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Androstanedione is a steroid metabolite and a procursor of both testosterone and estrone. It is a product of enzyme 3alpha-hydroxysteroid dehydrogenase [EC 1.1.1.50] in pathway Androgen and estrogen metabolism (KEGG). [HMDB] D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
Xanthoxylin
obtained from Zanthoxylum piperitum (Japanese pepper tree) and Sapium sebiferum (Chinese tallowtree). Xanthoxylin is found in many foods, some of which are herbs and spices, german camomile, fats and oils, and pomegranate. Xanthoxylin is found in fats and oils. Xanthoxylin is obtained from Zanthoxylum piperitum (Japanese pepper tree) and Sapium sebiferum (Chinese tallowtree Xanthoxylin (Xanthoxyline) is isolated from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antispasmodic activities[1][2]. Xanthoxylin (Xanthoxyline) is isolated from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antispasmodic activities[1][2].
N6,N6,N6-Trimethyl-L-lysine
N6,N6,N6-Trimethyl-L-lysine is a methylated derivative of the amino acid lysine. It is a component of histone proteins, a precursor of carnitine and a coenzyme of fatty acid oxidation. N6,N6,N6-Trimethyl-L-lysine residues are found in a number of proteins and are generated by the action of S-adenosyl-L-methionine on exposed lysine residues. When trimethyllysine is released from cognate proteins via proteolysis, it serves as a precursor for carnitine biosynthesis. Mitochondrial 6-N-trimethyllysine dioxygenase converts 6-N-trimethyllysine to 3-hydroxy-6-N-trimethyllysine as the first step for carnitine biosynthesis. Because the subsequent carnitine biosynthesis enzymes are cytosolic, 3-hydroxy-6-N-trimethyllysine must be transported out of the mitochondria by a putative mitochondrial 6-N-trimethyllysine/3-hydroxy-6-N-trimethyllysine transporter system. Plasma -N-trimethyllysine concentrations are significantly lower in systemic carnitine deficiency patients compared to normal individuals, but no significant difference in urinary -N-trimethyllysine excretion is seen between the two groups. [HMDB] N6,N6,N6-Trimethyl-L-lysine is a methylated derivative of the amino acid lysine. It is a component of histone proteins, a precursor of carnitine and a coenzyme of fatty acid oxidation. N6,N6,N6-Trimethyl-L-lysine residues are found in a number of proteins and are generated by the action of S-adenosyl-L-methionine on exposed lysine residues. When trimethyllysine is released from cognate proteins via proteolysis, it serves as a precursor for carnitine biosynthesis. Mitochondrial 6-N-trimethyllysine dioxygenase converts 6-N-trimethyllysine to 3-hydroxy-6-N-trimethyllysine as the first step for carnitine biosynthesis. Because the subsequent carnitine biosynthesis enzymes are cytosolic, 3-hydroxy-6-N-trimethyllysine must be transported out of the mitochondria by a putative mitochondrial 6-N-trimethyllysine/3-hydroxy-6-N-trimethyllysine transporter system. Plasma -N-trimethyllysine concentrations are significantly lower in systemic carnitine deficiency patients compared to normal individuals, but no significant difference in urinary -N-trimethyllysine excretion is seen between the two groups. D050258 - Mitosis Modulators > D008934 - Mitogens
penitrem A
D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins CONFIDENCE Reference Standard (Level 1) Penitrem A is an indole diterpene neurotoxic alkaloid produced by Penicillium, acts as a selective BK channel antagonist with antiproliferative and anti-invasive activities against multiple malignancies. Penitrem A increases the spontaneous release of endogenous glutamate, gamma-aminobutyric acid (GABA) and aspartate from cerebrocortical synaptosomes, and induces tremorgenic syndromes in animals[1][2].
phenazine-1,6-dicarboxylate
A member of the class of phenazines carrying carboxy substituents at positions 1 and 6. A natural product found in Streptomyces species. CONFIDENCE standard compound; INTERNAL_ID 187
phenazine-1-carboxylic acid
An aromatic carboxylic acid that is phenazine substituted at C-1 with a carboxy group. CONFIDENCE standard compound; INTERNAL_ID 190 Phenazine-1-carboxylic acid exhibits strong antifungal activity against phytopathogenic fungi.
HOMATROPINE
S - Sensory organs > S01 - Ophthalmologicals > S01F - Mydriatics and cycloplegics > S01FA - Anticholinergics C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics Annotation level-1
Dihydroresveratrol
A polyphenol metabolite detected in biological fluids [PhenolExplorer] Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1]. Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1].
Apigenidin
Apigenidin is a member of the class of compounds known as 7-hydroxyflavonoids. 7-hydroxyflavonoids are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton. Apigenidin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Apigenidin can be found in corn, which makes apigenidin a potential biomarker for the consumption of this food product. Apigeninidin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=1151-98-0 (retrieved 2024-09-18) (CAS RN: 1151-98-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
8,9-DiHETrE
8,9-DiHETrE is a Cytochrome P450 (P450) eicosanoid. Eicosanoids generated from arachidonic acid (AA) metabolism by cytochrome P450 (P450) enzymes are important autocrine and paracrine factors that have diverse biological functions. P450 eicosanoids are involved in the regulation of vascular tone, renal tubular transport, cardiac contractility, cellular proliferation, and inflammation. P450converts AA to 8,9- dihydroxyeicosatrienoic acid. This enzymatic pathway was first described in liver; however, it is now clear that AA can be metabolized by P450 in many tissues including the pituitary gland, eye, kidney, adrenal gland, and blood vessels. (PMID: 17431031, 11700990) [HMDB] 8,9-DiHETrE is a Cytochrome P450 (P450) eicosanoid. Eicosanoids generated from arachidonic acid (AA) metabolism by cytochrome P450 (P450) enzymes are important autocrine and paracrine factors that have diverse biological functions. P450 eicosanoids are involved in the regulation of vascular tone, renal tubular transport, cardiac contractility, cellular proliferation, and inflammation. P450converts AA to 8,9- dihydroxyeicosatrienoic acid. This enzymatic pathway was first described in liver; however, it is now clear that AA can be metabolized by P450 in many tissues including the pituitary gland, eye, kidney, adrenal gland, and blood vessels. (PMID: 17431031, 11700990).
PE(16:0/18:1(9Z))
PE(16:0/18:1(9Z)) is a phosphatidylethanolamine (PE or GPEtn). It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PE(16:0/18:1(9Z)), in particular, consists of one chain of palmitic acid at the C-1 position and one chain of oleic acid at the C-2 position. The palmitic acid moiety is derived from fish oils, milk fats, vegetable oils and animal fats, while the oleic acid moiety is derived from vegetable oils, especially olive and canola oil. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS. PE(16:0/18:1(9Z)) is a phosphatidylethanolamine. It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 atoms. PE(16:0/18:1(9Z)), in particular, consists of one hexadecanoyl chain to the C-1 atom, and one 9Z-octadecenoyl to the C-2 atom. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS.
PG(16:0/18:1(9Z))
PG(16:0/18:1(9Z)) is a phosphatidylglycerol or glycerophospholipid (PG or GP). It is a glycerophospholipid in which a phosphoglycerol moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PG(16:0/18:1(9Z)), in particular, consists of one chain of palmitic acid at the C-1 position and one chain of oleic acid at the C-2 position. The palmitic acid moiety is derived from fish oils, milk fats, vegetable oils and animal fats, while the oleic acid moiety is derived from vegetable oils, especially olive and canola oil. Phosphatidylglycerol is present at a level of 1-2\\% in most animal tissues, but it can be the second most abundant phospholipid in lung surfactant at up to 11\\% of the total. It is well established that the concentration of phosphatidylglycerol increases during fetal development. Phosphatidylglycerol may be present in animal tissues merely as a precursor for diphosphatidylglycerol (cardiolipin). Phosphatidylglycerol is formed from phosphatidic acid by a sequence of enzymatic reactions that proceeds via the intermediate, cytidine diphosphate diacylglycerol (CDP-diacylglycerol). Bioynthesis proceeds by condensation of phosphatidic acid and cytidine triphosphate with elimination of pyrophosphate via the action of phosphatidate cytidyltransferase (or CDP-synthase). CDP-diacylglycerol then reacts with glycerol-3-phosphate via phosphatidylglycerophosphate synthase to form 3-sn-phosphatidyl-1-sn-glycerol 3-phosphoric acid, with the release of cytidine monophosphate (CMP). Finally, phosphatidylglycerol is formed by the action of specific phosphatases. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PGs have a net charge of -1 at physiological pH and are found in high concentration in mitochondrial membranes and as components of pulmonary surfactant. PG also serves as a precursor for the synthesis of cardiolipin. PG is synthesized from CDP-diacylglycerol and glycerol-3-phosphate. PG(16:0/18:1(9Z)) is a phosphatidylglycerol. Phosphatidylglycerols consist of a glycerol 3-phosphate backbone esterified to either saturated or unsaturated fatty acids on carbons 1 and 2. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PG(16:0/18:1(9Z)), in particular, consists of one hexadecanoyl chain to the C-1 atom, and one 9Z-octadecenoyl to the C-2 atom. In E. coli glycerophospholipid metabolism, phosphatidylglycerol is formed from phosphatidic acid (1,2-diacyl-sn-glycerol 3-phosphate) by a sequence of enzymatic reactions that proceeds via two intermediates, cytidine diphosphate diacylglycerol (CDP-diacylglycerol) and phosphatidylglycerophosphate (PGP, a phosphorylated phosphatidylglycerol). Phosphatidylglycerols, along with CDP-diacylglycerol, also serve as precursor molecules for the synthesis of cardiolipin, a phospholipid found in membranes.
Batyl alcohol
C26170 - Protective Agent > C797 - Radioprotective Agent 3-(Octadecyloxy)propane-1,2-diol is an endogenous metabolite.
alpha-Copaene
alpha-Copaene, also known as aglaiene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. alpha-Copaene is possibly neutral. alpha-Copaene is a spice and woody tasting compound that can be found in several food items such as lime, mandarin orange (clementine, tangerine), safflower, and summer savoury, which makes alpha-copaene a potential biomarker for the consumption of these food products. alpha-Copaene can be found in feces and saliva. Alpha-copaene, also known as copaene, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Alpha-copaene is a spice and woody tasting compound and can be found in a number of food items such as lime, mandarin orange (clementine, tangerine), safflower, and summer savory, which makes alpha-copaene a potential biomarker for the consumption of these food products. Alpha-copaene can be found primarily in feces and saliva. 8-Isopropyl-1,3-dimethyltricyclo(4.4.0.02,7)dec-3-ene is a natural product found in Pinus sylvestris var. hamata, Asarum gusk, and other organisms with data available.
Isosilybin
Constituent of Silybum marianum (milk thistle). Isosilybin is found in coffee and coffee products and green vegetables. Isosilybin is found in coffee and coffee products. Isosilybin is a constituent of Silybum marianum (milk thistle) Isosilybin is a natural product found in Silybum with data available. [Raw Data] CBA83_Isosilybin-B_pos_20eV.txt [Raw Data] CBA83_Isosilybin-B_neg_30eV.txt [Raw Data] CBA83_Isosilybin-B_neg_20eV.txt [Raw Data] CBA83_Isosilybin-B_pos_10eV.txt [Raw Data] CBA83_Isosilybin-B_pos_40eV.txt [Raw Data] CBA83_Isosilybin-B_neg_10eV.txt [Raw Data] CBA83_Isosilybin-B_pos_50eV.txt [Raw Data] CBA83_Isosilybin-B_pos_30eV.txt [Raw Data] CBA83_Isosilybin-B_neg_50eV.txt [Raw Data] CBA83_Isosilybin-B_neg_40eV.txt Isosilybin (Isosilybinin) is a flavonoid from Silybum marianum; inhibits CYP3A4 induction with an IC50 of 74 μM. Isosilybin (Isosilybinin) is a flavonoid from Silybum marianum; inhibits CYP3A4 induction with an IC50 of 74 μM.
Isovaleraldehyde
Iso-Valeraldehyde, also known as isoamyl aldehyde or 3-methyl-butanal, belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. Iso-Valeraldehyde exists in all eukaryotes, ranging from yeast to humans. Iso-Valeraldehyde is an aldehydic, chocolate, and ethereal tasting compound. Iso-Valeraldehyde is found, on average, in the highest concentration within a few different foods, such as milk (cow), beers, and taco and in a lower concentration in kohlrabis, corns, and tortilla. Iso-Valeraldehyde has also been detected, but not quantified, in several different foods, such as muskmelons, highbush blueberries, fenugreeks, hazelnuts, and dills. This could make iso-valeraldehyde a potential biomarker for the consumption of these foods. A methylbutanal that is butanal substituted by a methyl group at position 3. Iso-Valeraldehyde, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, crohns disease, perillyl alcohol administration for cancer treatment, and hepatic encephalopathy; iso-valeraldehyde has also been linked to the inborn metabolic disorder celiac disease. Occurs in orange, bergamot, lemon, sandalwood, citronella, peppermint, eucalyptus and other oilsand is also in apple, grape, peach cider, vinegar, wines, wheatbreads, scallops and ginger
Caffeoylmalic acid
Isolated from leaves of French bean (Phaseolus vulgaris) and from Trifolium pratense (red clover). L-Malic acid caffeate is found in many foods, some of which are yellow wax bean, herbs and spices, tea, and pulses. Caffeoylmalic acid is found in common bean. Caffeoylmalic acid is isolated from leaves of French bean (Phaseolus vulgaris) and from Trifolium pratense (red clover
Dattelic acid
Isolated from Pteridium aquilinum (bracken fern) and from unripe dates (tentative ident.). Dattelic acid is found in many foods, some of which are green vegetables, fruits, date, and blackcurrant. Dattelic acid is found in blackcurrant. Dattelic acid is isolated from Pteridium aquilinum (bracken fern) and from unripe dates (tentative ident.). 5-O-Caffeoylshikimic acid can be used in the study for NSCLC[1][2]. 5-O-Caffeoylshikimic acid can be used in the study for NSCLC[1][2].
Scolymoside
Scolymoside is a minor flavonoid found in the leaves and leaf extracts of artichoke (Cynara scolymus L.). Artichoke and artichoke leaf extracts (ALE) have a long history as a traditional part of the Mediterranean diet as well as in folk medicine for the treatment of dyspeptic disorders. Although several biol. mechanisms of action have been suggested, e.g. increased biliary secretion leading to an increased cholesterol elimination and/or inhibition of 3-hydroxy-3-methylglutaryl CoA (HMG-CoA) reductase activity resulting in a decreased cholesterol biosynthesis, convincing and conclusive human studies investigating the blood cholesterol lowering properties of artichoke or ALE are currently limited. (European Food Research and Technology (2002), 215(2), 149-157.). Luteolin 7-O-neohesperidoside is a disaccharide derivative that is luteolin substituted by a 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antibacterial agent and a metabolite. It is a neohesperidoside, a disaccharide derivative, a glycosyloxyflavone and a trihydroxyflavone. It is functionally related to a luteolin. Lonicerin is a natural product found in Carex fraseriana, Lonicera japonica, and other organisms with data available. See also: Cynara scolymus leaf (part of). A disaccharide derivative that is luteolin substituted by a 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. Isolated from Capsella bursa-pastoris (shepherds purse) Cynara scolymus (globe artichoke) Lonicerin is an anti-algE (alginate secretion protein) flavonoid with inhibitory activity for P. aeruginosa. Lonicerin prevents inflammation and apoptosis in LPS-induced acute lung injury[1][2]. Lonicerin is an anti-algE (alginate secretion protein) flavonoid with inhibitory activity for P. aeruginosa. Lonicerin prevents inflammation and apoptosis in LPS-induced acute lung injury[1][2].
Proanthocyanidin A2
Isolated from cassia bark (Cinnamomum aromaticum). Proanthocyanidin A2 is found in many foods, some of which are herbs and spices, cinnamon, avocado, and lingonberry. Proanthocyanidin A2 is found in apple. Proanthocyanidin A2 is isolated from cassia bark (Cinnamomum aromaticum). Procyanidin A1 (Proanthocyanidin A1) is a procyanidin dimer, which inhibits degranulation downstream of protein kinase C activation or Ca2+ influx from an internal store in RBL-213 cells. Procyanidin A1 has antiallergic effects[1]. Procyanidin A1 (Proanthocyanidin A1) is a procyanidin dimer, which inhibits degranulation downstream of protein kinase C activation or Ca2+ influx from an internal store in RBL-213 cells. Procyanidin A1 has antiallergic effects[1]. Procyanidin A2 is a flavonoid found in grapes, with anti-cancer, antioxidant, antimicrobial and anti-inflammation activity[1][2]. Procyanidin A2 is a flavonoid found in grapes, with anti-cancer, antioxidant, antimicrobial and anti-inflammation activity[1][2].
DIBOA trihexose
Syringetin,?a flavonoid derivative, is associated with increased BMP-2 production. Syringetin stimulates osteoblast differentiation at various stages, from maturation to terminally differentiated osteoblasts[1]. Syringetin,?a flavonoid derivative, is associated with increased BMP-2 production. Syringetin stimulates osteoblast differentiation at various stages, from maturation to terminally differentiated osteoblasts[1].
Cinnamoyl-CoA
Cinnamoyl-coa is a member of the class of compounds known as 2-enoyl coas. 2-enoyl coas are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain. Cinnamoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Cinnamoyl-coa can be found in sorghum, which makes cinnamoyl-coa a potential biomarker for the consumption of this food product. Cinnamoyl-Coenzyme A is an intermediate in the phenylpropanoids metabolic pathway .
Mandelonitrile
Mandelonitrile is a chemical compound of the cyanohydrin class. Small amounts of mandelonitrile occur in the pits of some fruits. (Wikipedia)
Phenol sulfate
Phenol sulphate, also known as phenylsulfate or aryl sulphate, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfate group conjugated to a phenyl group. In normal humans, phenol sulphate is primarily a gut-derived metabolite that arises from the activity of the bacterial enzyme tyrosine phenol-lyase, which is responsible for the synthesis of phenol from dietary tyrosine (PMID: 31015435). Phenol sulphate can also arise from the consumption of phenol or from phenol poisoning (PMID: 473790). Phenol sulphate is produced from the conjugation of phenol with sulphate in the liver. In particular, phenol sulphate can be biosynthesized from phenol and phosphoadenosine phosphosulfate through the action of the enzyme sulfotransferase 1A1 in the liver. Phenol sulphate can be found in most mammals (mice, rats, sheep, dogs, humans) and likely most animals. Phenol sulphate is a uremic toxin (PMID: 30068866). It is a protein-bound uremic solute that induces reactive oxygen species (ROS) production and decreases glutathione levels, rendering cells vulnerable to oxidative stress (PMID: 29474405). In experimental models of diabetes, phenol sulphate administration has been shown to induce albuminuria and podocyte damage. In a diabetic patient cohort, phenol sulphate levels were found to significantly correlate with basal and predicted 2-year progression of albuminuria in patients with microalbuminuria (PMID: 31015435).
Viomycin
A cyclic peptide antibiotic produced by the actinomycete Streptomyces puniceus, used in the treatment of tuberculosis. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents C254 - Anti-Infective Agent > C52588 - Antibacterial Agent > C280 - Antitubercular Agent D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol is found in caraway. L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol is a constituent of the fruit of Foeniculum vulgare (fennel). Constituent of the fruit of Foeniculum vulgare (fennel). L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol is found in caraway and herbs and spices.
Stearaldehyde
Stearaldehyde or octadecanal is a normal long chain fatty aldehyde that can be found in total lipid extracts of muscle tissue. Stearaldehyde can also be found in the plasma of patients with Sjogren-Larsson syndrome. Sjogren-Larsson syndrome (SLS) is an autosomal recessively inherited neurocutaneous disorder caused by a deficiency of the microsomal enzyme fatty aldehyde dehydrogenase (FALDH). (PMID 14564703, 11408337). Octadecanal is often used as the substrate of choice to test FALDH activity in patients suspected of having Sjogren-Larsson syndrome. [HMDB] Stearaldehyde or octadecanal is a normal long chain fatty aldehyde that can be found in total lipid extracts of muscle tissue. Stearaldehyde can also be found in the plasma of patients with Sjogren-Larsson syndrome. Sjogren-Larsson syndrome (SLS) is an autosomal recessively inherited neurocutaneous disorder caused by a deficiency of the microsomal enzyme fatty aldehyde dehydrogenase (FALDH). (PMID 14564703, 11408337). Octadecanal is often used as the substrate of choice to test FALDH activity in patients suspected of having Sjogren-Larsson syndrome.
6-Methylsalicylic acid
A monohydroxybenzoic acid that is salicylic acid in which the hydrogen ortho to the carboxylic acid group is substituted by a methyl group. D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates
Kyotorphin
Kyotorphin (L-tyrosyl-L-arginine) is a neuroactive dipeptide which plays a role in pain regulation in the brain. It was first isolated from bovine brain by Japanese scientists in 1979. Kyotorphin was named for the site of its discovery, Kyoto, Japan and because of its morphine- (or endorphin-) like analgesic activity. Kyotorphin has an analgesic effect, but it does not interact with the opioid receptors. Instead, it acts by releasing an Met-enkephalin and stabilizing it from degradation. It may also possess properties of neuromediator/neuromodulator. It has been shown that kyotorphin is present in the human cerebrospinal fluid and that it is lower in patients with persistent pain. [HMDB] Kyotorphin (L-tyrosyl-L-arginine) is a neuroactive dipeptide which plays a role in pain regulation in the brain. It was first isolated from bovine brain by Japanese scientists in 1979. Kyotorphin was named for the site of its discovery, Kyoto, Japan and because of its morphine- (or endorphin-) like analgesic activity. Kyotorphin has an analgesic effect, but it does not interact with the opioid receptors. Instead, it acts by releasing an Met-enkephalin and stabilizing it from degradation. It may also possess properties of neuromediator/neuromodulator. It has been shown that kyotorphin is present in the human cerebrospinal fluid and that it is lower in patients with persistent pain. D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D018377 - Neurotransmitter Agents > D018847 - Opioid Peptides D018377 - Neurotransmitter Agents > D004723 - Endorphins Kyotorphin is an endogenou neuroactive dipeptide with analgesic properties. Kyotorphin possesses anti-inflammatory and antimicrobial activity. Kyotorphin levels in cerebro-spinal fluid correlate negatively with the progression of neurodegeneration in Alzheimer's Disease patients[1].
20-Hydroxy-leukotriene E4
20-Hydroxy-leukotriene E4 is a metabolite that can originate from the lipid oxidation of leukotriene E4 (LTE4). LTE4 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. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4 activates contractile and inflammatory processes via specific interactions with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney (PMID: 12607939, 12432945, 6311078). 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.
5alpha-Cholest-8-en-3beta-ol
5a-Cholest-8-en-3b-ol is a normal human metabolite and an intermediate of cholesterol synthesis. The concentrations of zymostenol are higher, both in serum and bile of patients with cerebrotendinous xanthomatosis, compared to controls or in patients with cerebrotendinous xanthomatosis treated with chenodeoxycholic acid. Kidney transplant recipients had lower serum zymostenol when compared to controls. During consumption of plant stanol ester spread by hypercholesterolemic children, plant sterols in the plasma decrease and cholesterol precursor sterols such as zymostenol increase. (PMID: 15736111, 16709621, 16477216, 12756385) [HMDB]. 5a-Cholest-8-en-3b-ol is found in many foods, some of which are chinese water chestnut, garden tomato, calabash, and cassava. 5alpha-Cholest-8-en-3beta-ol, also known as zymostenol, is a normal human metabolite and an intermediate of cholesterol synthesis. The concentrations of zymostenol are higher, both in the serum and bile of patients with cerebrotendinous xanthomatosis, compared to controls or in patients with cerebrotendinous xanthomatosis treated with chenodeoxycholic acid. Kidney transplant recipients had lower serum zymostenol when compared to controls. During consumption of plant stanol ester spread by hypercholesterolemic children, plant sterols in the plasma decreased and cholesterol precursor sterols such as zymostenol increased (PMID: 15736111, 16709621, 16477216, 12756385).
5-Fluorodeoxyuridine monophosphate
5-Fluorodeoxyuridine monophosphate is a metabolite of floxuridine. Floxuridine (also 5-fluorodeoxyuridine) is an oncology drug that belongs to the class known as antimetabolites. The drug is most often used in the treatment of colorectal cancer. (Wikipedia)
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid
D004791 - Enzyme Inhibitors
20alpha-Hydroxycholesterol
20 alpha-hydroxycholesterol participates in C21-Steroid hormone metabolism. 20 alpha-hydroxycholesterol is produced by the reaction between cholesterol and the enzyme, cholesterol monooxygenase (side-chain-cleaving) [EC:1.14.15.6]. [HMDB] 20 alpha-hydroxycholesterol participates in C21-Steroid hormone metabolism. 20 alpha-hydroxycholesterol is produced by the reaction between cholesterol and the enzyme, cholesterol monooxygenase (side-chain-cleaving) [EC:1.14.15.6]. 20(S)-hydroxyCholesterol (20α-Hydroxycholesterol) is an allosteric activator of the oncoprotein smoothened (Smo) that activates the hedgehog (Hh) signaling pathway with an EC50 of 3 μM in a gene transcription reporter assay using NIH3T3 cells[1][2].
12-Keto-leukotriene B4
12-Keto-leukotriene B4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737)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. 12-Keto-leukotriene B4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737)
20-Carboxy-leukotriene B4
20-Carboxyleukotriene B4 is an omega-oxidized metabolite of leukotriene B4 (LTB4). Neutrophil microsomes are known to oxidize 20-hydroxy-LTB4 (20-OH-LTB4) to its 20-oxo and 20-carboxy derivatives in the presence of NADPH. This activity has been ascribed to LTB4 omega-hydroxylase (cytochrome P-450LTB omega). Leukotriene B4 release from polymorphonuclear granulocytes of severely burned patients was reduced as compared to healthy donor cells. This decrease is due to an enhanced conversion of LTB4 into the 20-hydroxy- and 20-carboxy-metabolites and further to a decreased LTB4-synthesis. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. Other specific pathways of leukotriene metabolism include the 12-hydroxydehydrogenase/ 15-oxo-prostaglandin-13-reductase that form a series of conjugated diene metabolites that have been observed to be excreted into human urine. Metabolism of LTC4 occurs by sequential peptide cleavage reactions involving a gamma-glutamyl transpeptidase that forms LTD4 (leukotriene D4) and a membrane-bound dipeptidase that converts LTD4 into LTE4 (leukotriene E4) before w-oxidation. These metabolic transformations of the primary leukotrienes are critical for termination of their biological activity, and defects in expression of participating enzymes may be involved in specific genetic disease. (PMID 17623009, 7633595, 2155225, 3039534)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.
ent-8(14),15-Pimaradiene
ent-8(14),15-Pimaradiene is found in fruits. ent-8(14),15-Pimaradiene is a constituent of Aralia racemosa (American spikenard). Constituent of Aralia racemosa (American spikenard). ent-8(14),15-Pimaradiene is found in fruits.
Fluoroacetic acid
D010575 - Pesticides > D012378 - Rodenticides D016573 - Agrochemicals
Guanosine 3'-monophosphate
Guanosine 3-monophosphate, also known as 3-GMP or 3-guanylic acid, belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Guanosine 3-monophosphate has been identified in the human placenta (PMID: 32033212).
Prostaglandin F3a
Prostaglandin F3alpha (PGF3a) is a prostanoid. Prostanoids is a term that collectively describes prostaglandins, prostacyclines and thromboxanes. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (20:3n-6), arachidonic (20:4n-6), and eicosapentaenoic (20:5n-3) acids, through the action of cyclooxygenases-1 and -2 (COX-1 and COX-2). The reaction product of COX is the unstable endoperoxide prostaglandin H (PGH) that is further transformed into the individual prostanoids by a series of specific prostanoid synthases. Prostanoids are local-acting mediators formed and inactivated within the same or neighbouring cells prior to their release into circulation as inactive metabolites (15-keto- and 13,14-dihydroketo metabolites). Non-enzymatic peroxidation of arachidonic acid and other fatty acids in vivo can result in prostaglandin-like substances isomeric to the COX-derived prostaglandins that are termed isoprostanes. Prostanoids take part in many physiological and pathophysiological processes in practically every organ, tissue and cell, including the vascular, renal, gastrointestinal and reproductive systems. Their activities are mediated through prostanoid-specific receptors and intracellular signalling pathways, whilst their biosynthesis and action are blocked by nonsteroidal antiinflammatory drugs (NSAID). Isoprostanes are considered to be reliable markers of oxidant stress status and have been linked to inflammation, ischaemia-reperfusion, diabetes, cardiovascular disease, reproductive disorders and diabetes. (PMID: 16986207)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 F3alpha (PGF3a) is a prostanoid. Prostanoids is a term that collectively describes prostaglandins, prostacyclines and thromboxanes. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (20:3n-6), arachidonic (20:4n-6), and eicosapentaenoic (20:5n-3) acids, through the action of cyclooxygenases-1 and -2 (COX-1 and COX-2). The reaction product of COX is the unstable endoperoxide prostaglandin H (PGH) that is further transformed into the individual prostanoids by a series of specific prostanoid synthases. Prostanoids are local-acting mediators formed and inactivated within the same or neighbouring cells prior to their release into circulation as inactive metabolites (15-keto- and 13,14-dihydroketo metabolites). Non-enzymatic peroxidation of arachidonic acid and other fatty acids in vivo can result in prostaglandin-like substances isomeric to the COX-derived prostaglandins that are termed isoprostanes. Prostanoids take part in many physiological and pathophysiological processes in practically every organ, tissue and cell, including the vascular, renal, gastrointestinal and reproductive systems. Their activities are mediated through prostanoid-specific receptors and intracellular signalling pathways, whilst their biosynthesis and action are blocked by nonsteroidal antiinflammatory drugs (NSAID). Isoprostanes are considered to be reliable markers of oxidant stress status and have been linked to inflammation, ischaemia-reperfusion, diabetes, cardiovascular disease, reproductive disorders and diabetes. (PMID: 16986207)
FAPy-adenine
Fapy-adenine is an oxidized DNA base. Oxidized nucleosides are biochemical markers for tumors, aging, and neurodegenerative diseases (PMID 15116424). Oxidative stress damage to DNA bases may contribute to neuronal loss in Alzheimers disease (AD). Increased levels were observed in parietal, temporal, occipital, and frontal lobe, superior temporal gyrus, and hippocampus areas of the brain in patients with AD. (PMID 9109533). Fapy-adenine is an oxidized DNA base. Oxidized nucleosides are biochemical markers for tumors, aging, and neurodegenerative diseases. (PMID 15116424) FAPy-adenine is an oxidized DNA base. Fapy-adenine shows an increased trend levels in the Alzheimer's disease brain. Oxidized nucleosides are biochemical markers for tumors, aging, and neurodegenerative diseases[1][2][3].
Amphotericin B
Amphotericin B shows a high order of in vitro activity against many species of fungi. Histoplasma capsulatum, Coccidioides immitis, Candida species, Blastomyces dermatitidis, Rhodotorula, Cryptococcus neoformans, Sporothrix schenckii, Mucor mucedo, and Aspergillus fumigatus are all inhibited by concentrations of amphotericin B ranging from 0.03 to 1.0 mcg/mL in vitro. While Candida albicans is generally quite susceptible to amphotericin B, non-albicans species may be less susceptible. Pseudallescheria boydii and Fusarium sp. are often resistant to amphotericin B. The antibiotic is without effect on bacteria, rickettsiae, and viruses. G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids > G01AA - Antibiotics 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 J - Antiinfectives for systemic use > J02 - Antimycotics for systemic use > J02A - Antimycotics for systemic use > J02AA - Antibiotics D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent Amphotericin B is a polyene antifungal agent against a wide variety of fungal pathogens. It binds irreversibly to ergosterol, resulting in disruption of membrane integrity and ultimately cell death.
Bretylium
Bretylium blocks the release of noradrenaline from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation. The primary mode of action for bretylium is thought to be inhibition of voltage-gated K(+) channels. Recent evidence has shown that bretylium may also inhibit the Na,K-ATPase by binding to the extracellular K-site. C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents
Calcitonin
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D000077264 - Calcium-Regulating Hormones and Agents D050071 - Bone Density Conservation Agents
Suprofen
Suprofen is only found in individuals that have used or taken this drug. It is an ibuprofen-type anti-inflammatory analgesic and antipyretic. It inhibits prostaglandin synthesis and has been proposed as an anti-arthritic. [PubChem]Suprofen binds to the cyclooxygenase-1 (COX-1) and cyclooxygenase-2 (COX-2) isoenzymes, preventing the synthesis of prostaglandins and reducing the inflammatory response. Cyclooxygenase catalyses the formation of prostaglandins and thromboxane from arachidonic acid (itself derived from the cellular phospholipid bilayer by phospholipase A2). Prostaglandins act (among other things) as messenger molecules in the process of inflammation. The overall result is a reduction in pain and inflammation in the eyes and the prevention of pupil constriction during surgery. Normally trauma to the anterior segment of the eye (especially the iris) increases endogenous prostaglandin synthesis which leads to constriction of the iris sphincter. M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AE - Propionic acid derivatives 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
Metiamide
Metiamide belongs to the class of organic compounds known as imidazoles. These are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. C78276 - Agent Affecting Digestive System or Metabolism > C29701 - Anti-ulcer Agent > C29702 - Histamine-2 Receptor Antagonist D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents Metiamide (SK&F 92058) is a histamine H2-receptor antagonist developed from another H2 antagonist, burimamide.
Phthalylsulfathiazole
A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07A - Intestinal antiinfectives > A07AB - Sulfonamides C254 - Anti-Infective Agent > C29739 - Sulfonamide Anti-Infective Agent D000890 - Anti-Infective Agents > D013432 - Sulfathiazoles D000890 - Anti-Infective Agents > D013424 - Sulfanilamides
Brinzolamide
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
magnesium hydroxide
C78276 - Agent Affecting Digestive System or Metabolism > C29697 - Laxative D005765 - Gastrointestinal Agents > D000863 - Antacids
Tolcapone
Tolcapone is a drug that inhibits the enzyme catechol-O-methyl transferase (COMT). It is used in the treatment of Parkinsons disease as an adjunct to levodopa/carbidopa medication. It is a yellow, odorless, non-hygroscopic, crystalline compound. Tolcapone is associated with a risk of hepatotoxicity. [Wikipedia] D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents D004791 - Enzyme Inhibitors > D065098 - Catechol O-Methyltransferase Inhibitors N - Nervous system > N04 - Anti-parkinson drugs > N04B - Dopaminergic agents C78272 - Agent Affecting Nervous System > C38149 - Antiparkinsonian Agent
Butenafine
Butenafine is only found in individuals that have used or taken this drug. It is a synthetic benzylamine antifungal agent.Although the mechanism of action has not been fully established, it has been suggested that butenafine, like allylamines, interferes with sterol biosynthesis (especially ergosterol) by inhibiting squalene monooxygenase, an enzyme responsible for converting squalene to 2,3-oxydo squalene. As ergosterol is an essential component of the fungal cell membrane, inhibition of its synthesis results in increased cellular permeability causing leakage of cellular contents. Blockage of squalene monooxygenase also leads to a subsequent accumulation of squalene. When a high concentration of squalene is reached, it is thought to have an effect of directly kill fungal cells. D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent
Cortisone acetate
Cortisone acetate is a steroid hormone that has both glucocoriticoid and mineral corticoid activities. Corticosteroids are used to provide relief for inflamed areas of the body. They lessen swelling, redness, itching, and allergic reactions. They are often used as part of the treatment for a number of different diseases, such as severe allergies or skin problems, asthma, or arthritis. Endogenous glucocorticoids and some synthetic corticoids have high affinity to the protein transcortin (also called CBG, corticosteroid-binding protein), whereas all of them bind albumin. Glucocorticoids also bind to the cytosolic glucocorticoid receptor. C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D000893 - Anti-Inflammatory Agents Cortisone acetate (Cortisone 21-acetate), an oxidized metabolite of Cortisol (a Glucocorticoid). Cortisone acetate acts as an immunosuppressant and anti-inflammatory agent. Cortisone acetate can partially intervene in binding of Glucocorticoid to Glucocorticoid-receptor at high concentrations[1][3][4].
17beta-Estradiol 3-sulfate
17beta-Estradiol 3-sulfate, also known as estradiol 3-sulfuric acid or estradiol-17beta 3-sulfate, belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. 17beta-Estradiol 3-sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. The estrogen patch is a delivery system for estradiol used as hormone replacement therapy to treat the symptoms of menopause, such as hot flashes and vaginal dryness, and to prevent osteoporosis. Originally marketed as Vivelle(Novartis), it was discontinued in 2003 and reintroduced in a smaller form as Vivelle-Dot. Although estrogen is given transdermally rather than in the standard oral tablets, the estrogen patch carries similar risks and benefits as more conventional forms of estrogen-only hormone replacement therapy. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
Glucolepidiin
Glucolepidiin, also known as ethyl glucosinolate, is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucolepidiin is soluble (in water) and an extremely strong acidic compound (based on its pKa). Glucolepidiin can be found in garden cress, horseradish, and radish, which makes glucolepidiin a potential biomarker for the consumption of these food products.
Salannin
Salannin is a limonoid with insecticidal activity isolated from Azadirachta indica. It has a role as an insect growth regulator, an antifeedant and a plant metabolite. It is an acetate ester, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It is functionally related to a tiglic acid. Salannin is a natural product found in Azadirachta indica, Melia azedarach, and other organisms with data available. A limonoid with insecticidal activity isolated from Azadirachta indica.
Withanolide
Withanolides, which are extracted from Withania somnifera, are employed in the treatment of arthritis and are known to be potent inhibitors of angiogenesis, inflammation and oxidative stress. Withanolides can indeed inhibit the activation of NF-κB and NF-κB-regulated gene expression, which could explain their anti-arthritic actions. W. somnifera root powder has suppressive effect on arthritis by reducing amplification and propagation of the inflammatory response, without causing any gastric damage. (PMID: 17475558, 3248848, 17084827).
Frutinone A
D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065609 - Cytochrome P-450 CYP1A2 Inhibitors
ibogaine
An organic heteropentacyclic compound that is ibogamine in which the indole hydrogen para to the indole nitrogen has been replaced by a methoxy group. D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D006213 - Hallucinogens
Arbusculin A
A sesquiterpene lactone isolated from Saussureae Radix and has been shown to exhibit inhibitory activity against melanogenesis.
bulbocapnine
An aporphine alkaloid that has been isolated from Corydalis and exhibits inhibitory activity against enzymes such as tyrosine 3-monooxygenase and diamine oxidase.
3-Epinobilin
Isolated from Anthemis nobilis (Roman chamomile) flowers. 3-Epinobilin is found in roman camomile and herbs and spices. Nobilin is found in herbs and spices. Nobilin is a constituent of Anthemis nobilis (Roman chamomile).
prontosil
A diphenyldiazene compound having two amino substituents at the 2- and 4-positions and an aminosulphonyl substituent at the 4-position. It was the first antibacterial drug, (introduced 1935) and the first of the sulfonamide antibiotics. C254 - Anti-Infective Agent > C29739 - Sulfonamide Anti-Infective Agent
Arecaidine
Arecaidine is found in nuts. Arecaidine is an alkaloid from nuts of Areca catechu (betel nuts Arecaidine is a citraconoyl group. Arecaidine, a pyridine alkaloid, is a potent GABA uptake inhibitor. Arecaidine is a substrate of H+-coupled amino acid transporter 1 (PAT1, SLC36A1) and competitively inhibits L-proline uptake[1][2]. Arecaidine, a pyridine alkaloid, is a potent GABA uptake inhibitor. Arecaidine is a substrate of H+-coupled amino acid transporter 1 (PAT1, SLC36A1) and competitively inhibits L-proline uptake[1][2]. Arecaidine, a pyridine alkaloid, is a potent GABA uptake inhibitor. Arecaidine is a substrate of H+-coupled amino acid transporter 1 (PAT1, SLC36A1) and competitively inhibits L-proline uptake[1][2].
Fagomine
Fagomine is an alkaloid found in the seeds of Castanospermum australe (commonly known as the Black Bean or the Moreton Bay Chestnut) (PMID: 25583438). Castanospermum australe is a large evergreen tree of the legume family native to the east coast of Australia in Queensland and New South Wales, and to the Pacific islands of Vanuatu, New Caledonia, and the island of New Britain (Papua New Guinea). The seeds are poisonous, but become edible when carefully prepared by roasting, cutting up into small pieces, leaching with running water for several days, and pounding into flour (Wikipedia). Fagomine is a member of piperidines. Fagomine is a natural product found in Lycium chinense, Angylocalyx pynaertii, and other organisms with data available. Alkaloid from buckwheat seeds (Fagopyrum esculentum). Fagomine is found in common buckwheat and cereals and cereal products. Fagomine is a mild glycosidase inhibitor. The Ki of the iminosugar Fagomine is 4.8 μM, 39 μM, and 70 μM for Amyloglucosidase (A.niger), β-Glucosidase (bovine), and Isomaltase (yeast), respectively. Fagomine is a mild glycosidase inhibitor. The Ki of the iminosugar Fagomine is 4.8 μM, 39 μM, and 70 μM for Amyloglucosidase (A.niger), β-Glucosidase (bovine), and Isomaltase (yeast), respectively.
(E,E)-Trichostachine
(E,E)-Trichostachine is found in herbs and spices. (E,E)-Trichostachine is an alkaloid from Piper nigrum (pepper Alkaloid from Piper nigrum (pepper). (E,E)-Trichostachine is found in herbs and spices and pepper (spice).
Elemicin
Elemicin is an olefinic compound. Elemicin is a natural product found in Anemopsis californica, Asarum celsum, and other organisms with data available. Constituent of Elemi oil and Myristica fragrans (nutmeg). Elemicin is found in many foods, some of which are nutmeg, carrot, parsley, and tarragon. Elemicin is found in carrot. Elemicin is a constituent of Elemi oil and Myristica fragrans (nutmeg). Elemicin is an orally active alkenylbenzene widely distributed in many herbs and spices. Elemicin inhibits Stearoyl-CoA Desaturase 1 (SCD1) by metabolic activation. Elemicin has anti-influenza activities, antimicrobial, antioxidant, and antiviral activities. Elemicin and its reactive metabolite of 1′-Hydroxyelemicin can induce hepatotoxicity[1][2][3][4]. Elemicin is a alkenylbenzene widely distributed in many herbs and spices. Elemicin inhibits Stearoyl-CoA Desaturase 1 (SCD1) by metabolic activation. Elemicin is one of the main components in aromatic food and has antimicrobial, antioxidant, and antiviral activities. Elemicin possesses genotoxicity and carcinogenicity[1]. Elemicin is a alkenylbenzene widely distributed in many herbs and spices. Elemicin inhibits Stearoyl-CoA Desaturase 1 (SCD1) by metabolic activation. Elemicin is one of the main components in aromatic food and has antimicrobial, antioxidant, and antiviral activities. Elemicin possesses genotoxicity and carcinogenicity[1].
Sophoraisoflavanone A
A hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7 and 4, a methoxy substituent at position 2 and a prenyl group at position 3.
Anthricin
D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D007155 - Immunologic Factors > D018796 - Immunoconjugates D007155 - Immunologic Factors > D007136 - Immunoglobulins D007155 - Immunologic Factors > D000906 - Antibodies D009676 - Noxae > D000922 - Immunotoxins Deoxypodophyllotoxin (DPT), a derivative of podophyllotoxin, is a lignan with potent antimitotic, anti-inflammatory and antiviral properties isolated from Anthriscus sylvestris. Deoxypodophyllotoxin, targets the microtubule, has a major impact in oncology not only as anti-mitotics but also as potent inhibitors of angiogenesis[1]. Deoxypodophyllotoxin induces cell autophagy and apoptosis[2]. Deoxypodophyllotoxin evokes increase of intracellular Ca2+ concentrations in DRG neurons[3]. Deoxypodophyllotoxin (DPT), a derivative of podophyllotoxin, is a lignan with potent antimitotic, anti-inflammatory and antiviral properties isolated from Anthriscus sylvestris. Deoxypodophyllotoxin, targets the microtubule, has a major impact in oncology not only as anti-mitotics but also as potent inhibitors of angiogenesis[1]. Deoxypodophyllotoxin induces cell autophagy and apoptosis[2]. Deoxypodophyllotoxin evokes increase of intracellular Ca2+ concentrations in DRG neurons[3].
Azidopine
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D000345 - Affinity Labels
N-Acetyl-leukotriene E4
N acetyl LTE4 is a minor metabolite of Leukotriene E4 in normal human subjects. (PMID: 2174886) [HMDB] N acetyl LTE4 is a minor metabolite of Leukotriene E4 in normal human subjects. (PMID: 2174886).
4,4-Dimethylcholesta-8,14,24-trienol
4,4-Dimethylcholesta-8,14,24-trienol is a product of the enzyme delta14-sterol reductase [EC 1.3.1.70] (KEGG). It is involved in the biosynthesis of steroids and is involved in the conversion of lanosterol to zymosterol. In particular, lanosterol 14-alpha-demethylase, catalyzes the C-14 demethylation of lanosterol to form 4,4-Dimethylcholesta-8,14,24-trienol in the ergosterol biosynthesis pathway. It is thought to be a meiosis activating sterol. [HMDB] 4,4-Dimethylcholesta-8,14,24-trienol is a product of the enzyme delta14-sterol reductase [EC 1.3.1.70] (KEGG). It is involved in the biosynthesis of steroids and is involved in the conversion of lanosterol to zymosterol. In particular, lanosterol 14-alpha-demethylase, catalyzes the C-14 demethylation of lanosterol to form 4,4-Dimethylcholesta-8,14,24-trienol in the ergosterol biosynthesis pathway. It is thought to be a meiosis activating sterol.
Mycothione
Mycothione is the disulfide resulting from oxidative coupling of the thiol groups of two molecules of mycothiol. It is functionally related to a mycothiol.
Ketobemidone
Ketobemidone (Cliradon, Ketogan, Ketodur, Cymidon, Ketorax, &c.) is a powerful opioid analgesic. Its effectiveness against pain is in the same range as morphine, and it also has some NMDA-antagonist properties imparted by its metabolite norketobemidone. This makes it useful for some types of pain that dont respond well to other opioids. The most commonly cited equalisation ratio for analgesic doses is 25 mg of ketobemidone hydrobromide to 60 mg of morphine hydrochloride or sulfate and circa 8 mg of ketobemidone by injection. Ketobemidone is 1-methyl-4-(3-hydroxyphenyl)-4-propionylpiperidine. It is usually available as the hydrochloride, which is a white powder. It is synthesized by alkylating (3-methoxyphenyl)acetonitrile with bis(2-chloroethyl)methylamine, followed by reaction with ethylmagnesiumbromide, and finally O-demethylation with hydrobromic acid. D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AB - Phenylpiperidine derivatives D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics Same as: D08100
Difluprednate
Difluprednate is only found in individuals that have used or taken this drug. It is a topical corticosteroid indicated for the treatment of inflammation and pain associated with ocular surgery. It was approved by the US Food and Drug Administration (FDA) on June 24, 2008. Corticosteroids are thought to act by the induction of phospholipase A2 inhibitory proteins (lipocortins). It is postulated that these proteins control the biosynthesis of potent mediators of inflammation such as prostaglandins and leukotrienes by inhibiting the release of their common precursor arachidonic acid. Arachidonic acid is released from membrane phospholipids by phospholipase A2. 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 Same as: D01266 Difluprednate is a topical corticosteroid, which is thought to act by the induction of phospholipase A2 inhibitory proteins (lipocortins). Difluprednate is used for the symptomatic treatment of inflammation and pain associated with ocular surgery.
Tamibarotene
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
Bropirimine
D007155 - Immunologic Factors > D007369 - Interferon Inducers C308 - Immunotherapeutic Agent > C2139 - Immunostimulant D000970 - Antineoplastic Agents Same as: D01666
Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester
D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D002120 - Calcium Channel Agonists D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators
202-791
D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D002120 - Calcium Channel Agonists D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators
Devazepide
C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker
Emopamil
Emopamil is a drug that is a competitive inhibitor of 3β-hydroxysteroid-Δ8-Δ7-isomerase. 3β-hydroxysteroid-Δ8-Δ7-isomerase is involved in the formation of cholesterol from lanosterol. Emopamil is a calcium channel blocker. [HMDB] Emopamil is a drug that is a competitive inhibitor of 3β-hydroxysteroid-Δ8-Δ7-isomerase. 3β-hydroxysteroid-Δ8-Δ7-isomerase is involved in the formation of cholesterol from lanosterol. Emopamil is a calcium channel blocker. C78274 - Agent Affecting Cardiovascular System > C29707 - Vasodilating Agent D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators
D-NONOate
D002317 - Cardiovascular Agents > D020030 - Nitric Oxide Donors
Prostaglandin D3
Prostaglandin D3 (PGD3) is a prostanoid that has been identified as an inhibitor of human platelet aggregation and as a modulator of autonomic nerve transmission. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (20:3n-6), arachidonic (20:4n-6), and eicosapentaenoic (20:5n-3) acids, through the action of cyclooxygenases-1 and -2 (COX-1 and COX-2). The reaction product of COX is the unstable endoperoxide prostaglandin H (PGH) that is further transformed into the individual prostanoids by a series of specific prostanoid synthases. Prostanoids are local-acting mediators formed and inactivated within the same or neighbouring cells prior to their release into circulation as inactive metabolites (15-keto- and 13,14-dihydroketo metabolites). Non-enzymatic peroxidation of arachidonic acid and other fatty acids in vivo can result in prostaglandin-like substances isomeric to the COX-derived prostaglandins that are termed isoprostanes. Prostanoids take part in many physiological and pathophysiological processes in practically every organ, tissue and cell, including the vascular, renal, gastrointestinal and reproductive systems. Their activities are mediated through prostanoid-specific receptors and intracellular signalling pathways, whilst their biosynthesis and action are blocked by nonsteroidal antiinflammatory drugs (NSAID). Isoprostanes are considered to be reliable markers of oxidant stress status and have been linked to inflammation, ischaemia-reperfusion, diabetes, cardiovascular disease, reproductive disorders and diabetes. (PMID: 16986207, 6252026, 6952267, 4019112, 6945633Prostaglandins 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 D3 (PGD3) is a prostanoid that has been identified as an inhibitor of human platelet aggregation and as a modulator of autonomic nerve transmission. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (20:3n-6), arachidonic (20:4n-6), and eicosapentaenoic (20:5n-3) acids, through the action of cyclooxygenases-1 and -2 (COX-1 and COX-2). The reaction product of COX is the unstable endoperoxide prostaglandin H (PGH) that is further transformed into the individual prostanoids by a series of specific prostanoid synthases. Prostanoids are local-acting mediators formed and inactivated within the same or neighbouring cells prior to their release into circulation as inactive metabolites (15-keto- and 13,14-dihydroketo metabolites). Non-enzymatic peroxidation of arachidonic acid and other fatty acids in vivo can result in prostaglandin-like substances isomeric to the COX-derived prostaglandins that are termed isoprostanes. Prostanoids take part in many physiological and pathophysiological processes in practically every organ, tissue and cell, including the vascular, renal, gastrointestinal and reproductive systems. Their activities are mediated through prostanoid-specific receptors and intracellular signalling pathways, whilst their biosynthesis and action are blocked by nonsteroidal antiinflammatory drugs (NSAID). Isoprostanes are considered to be reliable markers of oxidant stress status and have been linked to inflammation, ischaemia-reperfusion, diabetes, cardiovascular disease, reproductive disorders and diabetes. (PMID: 16986207, 6252026, 6952267, 4019112, 6945633
PS(16:0/18:1(9Z))
PS(16:0/18:1(9Z)) is a phosphatidylserine (PS or GPSer). It is a glycerophospholipid in which a phosphorylserine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoserines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PS(16:0/18:1(9Z)), in particular, consists of one chain of palmitic acid at the C-1 position and one chain of oleic acid at the C-2 position. The palmitic acid moiety is derived from fish oils, milk fats, vegetable oils and animal fats, while the oleic acid moiety is derived from vegetable oils, especially olive and canola oil. Phosphatidylserine or 1,2-diacyl-sn-glycero-3-phospho-L-serine is distributed widely among animals, plants and microorganisms. It is usually less than 10\\% of the total phospholipids, the greatest concentration being in myelin from brain tissue. However, it may comprise 10 to 20 mol\\% of the total phospholipid in the plasma membrane and endoplasmic reticulum of the cell. Phosphatidylserine is an acidic (anionic) phospholipid with three ionizable groups, i.e. the phosphate moiety, the amino group and the carboxyl function. As with other acidic lipids, it exists in nature in salt form, but it has a high propensity to chelate to calcium via the charged oxygen atoms of both the carboxyl and phosphate moieties, modifying the conformation of the polar head group. This interaction may be of considerable relevance to the biological function of phosphatidylserine, especially during bone formation for example. As phosphatidylserine is located entirely on the inner monolayer surface of the plasma membrane (and of other cellular membranes) and it is the most abundant anionic phospholipids. Therefore phosphatidylseriine may make the largest contribution to interfacial effects in membranes involving non-specific electrostatic interactions. This normal distribution is disturbed during platelet activation and cellular apoptosis. In human plasma, 1-stearoyl-2-oleoyl and 1-stearoyl-2-arachidonoyl species predominate, but in brain (especially grey matter), retina and many other tissues 1-stearoyl-2-docosahexaenoyl species are very abundant. Indeed, the ratio of n-3 to n-6 fatty acids in brain phosphatidylserine is very much higher than in most other lipids. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Phosphatidylserines typically carry a net charge of -1 at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PS biosynthesis involves an exchange reaction of serine for ethanolamine in PE. PS(16:0/18:1(9Z)) is a phosphatidylserine. It is a glycerophospholipid in which a phosphorylserine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 atoms. PS(16:0/18:1(9Z)), in particular, consists of one hexadecanoyl chain to the C-1 atom, and one 9Z-octadecenoyl to the C-2 atom. Phosphatidylserine or 1,2-diacyl-sn-glycero-3-phospho-L-serine is distributed widely among animals, plants and microorganisms. Phosphatidylserine is an acidic (anionic) phospholipid with three ionizable groups, i.e. the phosphate moiety, the amino group and the carboxyl function. As with other acidic lipids, it exists in nature in salt form, but it has a high propensity to chelate to calcium via the charged oxygen atoms of both the carboxyl and phosphate moieties, modifying the conformation of the polar head group. This interaction may be of considerable relevance to the biological function of phosphatidylserine. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Phosphatidylserines typically carry a net charge of -1 at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PS biosynthesis involves an exchange reaction of serine for ethanolamine in PE.
Nafoxidine
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1821 - Selective Estrogen Receptor Modulator C274 - Antineoplastic Agent > C1742 - Angiogenesis Inhibitor > C1971 - Angiogenesis Activator Inhibitor C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D000970 - Antineoplastic Agents C1892 - Chemopreventive Agent
1,2,4-Trimethylbenzene
1,2,4-trimethylbenzene, also known as pseudocumene or psi-cumene, belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene. 1,2,4-trimethylbenzene is a plastic tasting compound found in black walnut and corn, which makes 1,2,4-trimethylbenzene a potential biomarker for the consumption of these food products. 1,2,4-trimethylbenzene can be found primarily in urine. 1,2,4-trimethylbenzene exists in all eukaryotes, ranging from yeast to humans. 1,2,4-trimethylbenzene is a non-carcinogenic (not listed by IARC) potentially toxic compound. 1,2,4-Trimethylbenzene is a colorless liquid with chemical formula C9H12. It is a flammable aromatic hydrocarbon with a strong odor. It occurs naturally in coal tar and petroleum (about 3\\%). It is nearly insoluble in water, but well-soluble in ethanol, diethyl ether, and benzene.
1,3-Diphenylpropane
1,3-Diphenylpropane is a styrene dimer. Present as an impurity in polystyrene food containers and other products - liberated on heatin
3-Methoxy-17-epiestriol
G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03G - Gonadotropins and other ovulation stimulants > G03GB - Ovulation stimulants, synthetic D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen Same as: D04021
Chloroxylenol
D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AE - Phenol and derivatives D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D004202 - Disinfectants Same as: D03473
Paraffin wax
Masticatory substance in chewing gum base, adhesive component, coatings, glazing agent (Japan). Liquid paraffin, or mineral oil, is a mixture of heavier alkanes, and has a number of names, including nujol, adepsine oil, alboline, glymol, medicinal paraffin, saxol, or USP mineral oil. It has a density of around 0.8 g/cm3. Liquid paraffin (medicinal) is used to aid bowel movement in persons suffering chronic constipation; it passes through the gastrointestinal tract without itself being taken into the body, but it limits the amount of water removed from the stool. In the food industry, where it may be called "wax", it can be used as a lubricant in mechanical mixing, applied to baking tins to ensure that loaves are easily released when cooked and as a coating for fruit or other items requiring a "shiny" appearance for sale. It is often used in infrared spectroscopy, as it has a relatively uncomplicated IR spectrum. When the sample to be tested is made into a mull (a very thick paste), liquid paraffin is added so it can be spread on the transparent (to infrared) mounting plates to be tested.; Paraffin wax (C25H52) is an excellent material to store heat, having a specific heat capacity of 2.14?2.9 J g?1 K?1 (joule per gram per kelvin) and a heat of fusion of 200?220 J g?1. This property is exploited in modified drywall for home building material: it is infused in the drywall during manufacture so that, when installed, it melts during the day, absorbing heat, and solidifies again at night, releasing the heat. Paraffin wax phase change cooling coupled with retractable radiators was used to cool the electronics of the Lunar Rover. Wax expands considerably when it melts and this allows its use in thermostats for industrial, domestic and, particularly, automobile purposes.; Paraffin wax is one of several acceptable candle waxes used in the Jewish menorah ritual.; Pure paraffin wax is an excellent electrical insulator, with an electrical resistivity of between 1013 and 1017 ohm metre. This is better than nearly all other materials except some plastics (notably teflon). It is an effective neutron moderator and was used in James Chadwicks 1932 experiments to identify the neutron. Paraffin wax is found in many foods, some of which are avocado, dill, sugar apple, and soursop. Masticatory substance in chewing gum base, adhesive component, coatings, glazing agent (Japan) D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors D004791 - Enzyme Inhibitors > D014475 - Uncoupling Agents D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
5,6-DHET
5,6-DHET is an epoxide intermediate in the oxygenation of arachidonic acid by hepatic monooxygenases pathway. 5,6-DHET is the hydrolysis metabolite of cis-5(6)Epoxy-cis-8,11,14-eicosatrienoic acid by epoxide hydrolases. Many drugs, chemicals, and endogenous compounds are oxygenated in mammalian tissues and in some instances reactive and potentially toxic or carcinogenic epoxides are formed. Naturally occurring olefins may also be oxygenated by mammalian enzymes. The most well known are lipoxygenases and microsomal cytochrome P-450-linked monooxygenases. The epoxides may be chemically labile or may be enzymatically hydrolyzed. When arene or olefinic epoxides are formed by microsomal P-450-linked monooxygenases, they are often rapidly converted to less reactive trans-diols through the action of microsomal epoxide hydrolases. (PMID: 6801052, 6548162) [HMDB] 5,6-DHET is an epoxide intermediate in the oxygenation of arachidonic acid by hepatic monooxygenases pathway. 5,6-DHET is the hydrolysis metabolite of cis-5(6)Epoxy-cis-8,11,14-eicosatrienoic acid by epoxide hydrolases. Many drugs, chemicals, and endogenous compounds are oxygenated in mammalian tissues and in some instances reactive and potentially toxic or carcinogenic epoxides are formed. Naturally occurring olefins may also be oxygenated by mammalian enzymes. The most well known are lipoxygenases and microsomal cytochrome P-450-linked monooxygenases. The epoxides may be chemically labile or may be enzymatically hydrolyzed. When arene or olefinic epoxides are formed by microsomal P-450-linked monooxygenases, they are often rapidly converted to less reactive trans-diols through the action of microsomal epoxide hydrolases. (PMID: 6801052, 6548162).
11,14,15-THETA
11,14,15-trihydroxyeicosatrienoic acid (11,14,15-THETA) is a metabolite of the 15-lipoxygenase (15-LO) pathway of arachidonic acid (AA). Increased amounts of 11,14,15-THETA are synthesized in subacute hypoxia. Prolonged exposure to reduced PO2 activates 15-LO in small pulmonary arteries (PA); activation of 15-LO is associated with translocation of the enzyme from the cytosol to membrane. 11,14,15-THETA is an endothelium-derived relaxing factor. (PMID: 12690037, 9812980, 15388505, 14622984) [HMDB] 11,14,15-trihydroxyeicosatrienoic acid (11,14,15-THETA) is a metabolite of the 15-lipoxygenase (15-LO) pathway of arachidonic acid (AA). Increased amounts of 11,14,15-THETA are synthesized in subacute hypoxia. Prolonged exposure to reduced PO2 activates 15-LO in small pulmonary arteries (PA); activation of 15-LO is associated with translocation of the enzyme from the cytosol to membrane. 11,14,15-THETA is an endothelium-derived relaxing factor. (PMID: 12690037, 9812980, 15388505, 14622984).
Chloroacetyl chloride
Chloroacetyl chloride is a chlorinated acyl chloride. It is a bifunctional compound, making it a useful building block chemical. (Wikipedia)
1-[(4-Amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
E-3174
EXP3174 is a metabolite of losartan (previous name DuP753), which is a non-peptide angiotensin II receptor antagonist. EXP3174, a metabolite of losartan (MK 954, DuP 753) is more potent than losartan in blocking the angiotensin II-induced responses in vascular smooth muscle cells. (PMID: 8385175) D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents Losartan Carboxylic Acid (E-3174), an active carboxylic acid metabolite of Losartan, is an angiotensin II receptor type 1 (AT1) antagonist. The Ki values are 0.97, 0.57, 0.67 nM for rat AT1B/AT1A and human AT1, respectively. Losartan Carboxylic Acid blocks the angiotensin II-induced responses in vascular smoothmuscle cells (VSMC). Losartan Carboxylic Acid elevates plasma renin activities and reduces mean arterial pressure[1][2][3][4].
6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate
A myo-inositol cyclic phosphate that is 1D-myo-inositol 1,2-cyclic phosphate having an alpha-D-glucosaminyl residue attached at the 6-position.
(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA
This compound belongs to the family of Acyl CoAs. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond.
FA 18:4;O
A long-chain, divinyl ether fatty acid composed of 8-nonenoic acid in which the E-hydrogen at position 9 is substituted by a (1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy group.
Isophosphamide mustard
Isophosphamide mustard is a metabolite of ifosfamide. Ifosfamide (also marketed as Mitoxana and Ifex) is a nitrogen mustard alkylating agent used in the treatment of cancer. It is sometimes abbreviated IFO. (Wikipedia) 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 Same as: D09364
Didemnin B
C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C259 - Antineoplastic Antibiotic A natural product found particularly in Lyngbya majuscula and Trididemnum solidum. D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D000890 - Anti-Infective Agents > D000998 - Antiviral Agents C308 - Immunotherapeutic Agent > C574 - Immunosuppressant C784 - Protein Synthesis Inhibitor D000970 - Antineoplastic Agents Didemnin B is a depsipeptide extracted from the marine tunicate Trididemnin cyanophorum. Didemnin B can be used for the research of cancer[1].
Cinobufotalin
Cinobufotalin is a natural product found in Bufo and Bufo bufo with data available. Cinobufotalin is a bufadienolide isolated from toad venom and utilized in traditional Chinese medicine (TCM) for its cardiotonic, diuretic and hemostatic effects, with potential cytotoxic and antineoplastic activities. Upon administration and although the exact mechanism of action(s) (MoAs) through which this agent exerts its effects have yet to be fully discovered, cinobufotalin causes DNA fragmentation, decreases mitochondrial membrane potential (MMP), increases intracellular calcium (Ca2+) ion concentrations and reactive oxygen species (ROS) production, upregulates Fas protein and activates cytochrome C, various caspases, Bid and Bax. This causes cell cycle arrest, induces apoptosis and inhibits tumor cell growth and survival. In addition, cinobufotalin inhibits the activity of sphingosine kinase 1 (SphK1) and induces pro-apoptotic ceramide production, which further promotes tumor cell apoptosis. Cinobufotalin also induces mitochondrial protein cyclophilin D (Cyp-D)-dependent opening of the mitochondrial permeability transition pore (mPTP), which may contribute to cinobufotalin-induced non-apoptotic death of certain tumor cells. D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002018 - Bufanolides Cinobufotalin is a cardiotonic steroids or bufadienolides, is extracted from the skin secretions of the giant toads. Cinobufotalin has been used as a cardiotonic, diuretic and a hemostatic agent, Cinobufotalin is also a potential anti-lung cancer agent[1].
Isoelemicin
Isoelemicin is found in herbs and spices. Isoelemicin is a constituent of oil of nutmeg Constituent of oil of nutmeg. Isoelemicin is found in ucuhuba and herbs and spices.
alpha-Bergamotene
Constituent of oils of carrot (Daucus carota), bergamot (Citrus bergamia), also lime (Citrus aurantifolia), citron (Citrus medica) and cottonseed oil (Gossypium hirsutum). alpha-Bergamotene is found in many foods, some of which are fats and oils, sweet basil, sweet orange, and lemon. alpha-Bergamotene is found in carrot. alpha-Bergamotene is a constituent of oils of carrot (Daucus carota), bergamot (Citrus bergamia), also lime (Citrus aurantifolia), citron (Citrus medica) and cottonseed oil (Gossypium hirsutum).
Neosaxitoxin
D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents > D009466 - Neuromuscular Blocking Agents Neosaxitoxin is produced by Protogonyaulax and found in shellfis D009676 - Noxae > D011042 - Poisons > D008978 - Mollusk Venoms D009676 - Noxae > D011042 - Poisons > D008387 - Marine Toxins D009676 - Noxae > D011042 - Poisons > D014688 - Venoms D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
Arcapillin
A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 2, 4 and 5 and methoxy groups at positions 5, 6 and 7 respectively.
Gomisin D
Gomisin D is a natural product found in Schisandra chinensis with data available. Gomisin D, a lignan compound isolated from Fructus Schisandra, is a potential antidiabetic and anti-Alzheimer’s agent. Gomisin D inhibits UDP-Glucuronosyltransferases activity and scavenges ABTS(+) radicals. Gomisin D is used as a quality marker of Shengmai San and shenqi Jiangtang Granule[1]. Gomisin D, a lignan compound isolated from Fructus Schisandra, is a potential antidiabetic and anti-Alzheimer’s agent. Gomisin D inhibits UDP-Glucuronosyltransferases activity and scavenges ABTS(+) radicals. Gomisin D is used as a quality marker of Shengmai San and shenqi Jiangtang Granule[1].
Dehydrozingerone
Dehydrozingerone is a flavouring ingredien Flavouring ingredient
Cerebronic acid
Constituent of various glycosphingolipids of wheat, corn and other plant subspecies Cerebronic acid is found in peanut and cereals and cereal products. D-Cerebronic acid is found in mushrooms. D-Cerebronic acid is isolated from Polyporus umbellatus (zhu ling).
7a-Hydroxydehydroepiandrosterone
7a-Hydroxydehydroepiandrosterone is a major metabolite of dehydroepiandrosterone (DHEA), which is is 7alpha-hydroxylated by the cytochrome P450 7B1 (EC 1.14.13.100, 25-hydroxycholesterol 7alpha-hydroxylase, CYP7B1) in the human brain and liver microsomes. Exposure to the proinflammatory cytokines TNFalpha, IL-1alpha, IL-1beta, and IL-17 increases CYP7B activity in synovial tissue. Increased CYP7B activity leads to higher levels of the DHEA metabolite 7alpha-OH-DHEA in synovial fluid, which may contribute to the maintenance of the chronic inflammation observed in rheumatoid arthritis patients. The glucocorticoid dhydrocorticosterone inhibits the conversion of DHEA to 7a-Hydroxydehydroepiandrosterone. The total levels of 7a-Hydroxydehydroepiandrosterone are increased in serum of patients with Alzheimers disease. (PMID: 17467270, 15751070, 12667489, 9520908) [HMDB] 7a-Hydroxydehydroepiandrosterone is a major metabolite of dehydroepiandrosterone (DHEA), which is is 7alpha-hydroxylated by the cytochrome P450 7B1 (EC 1.14.13.100, 25-hydroxycholesterol 7alpha-hydroxylase, CYP7B1) in the human brain and liver microsomes. Exposure to the proinflammatory cytokines TNFalpha, IL-1alpha, IL-1beta, and IL-17 increases CYP7B activity in synovial tissue. Increased CYP7B activity leads to higher levels of the DHEA metabolite 7alpha-OH-DHEA in synovial fluid, which may contribute to the maintenance of the chronic inflammation observed in rheumatoid arthritis patients. The glucocorticoid dhydrocorticosterone inhibits the conversion of DHEA to 7a-Hydroxydehydroepiandrosterone. The total levels of 7a-Hydroxydehydroepiandrosterone are increased in serum of patients with Alzheimers disease. (PMID: 17467270, 15751070, 12667489, 9520908). D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
DL-Proline
Proline, also known as dl-proline or hpro, belongs to proline and derivatives class of compounds. Those are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Proline is soluble (in water) and a moderately acidic compound (based on its pKa). Proline can be found in a number of food items such as yellow zucchini, swiss chard, spinach, and cucumber, which makes proline a potential biomarker for the consumption of these food products. Proline (abbreviated as Pro or P; encoded by the codons CCU, CCC, CCA, and CCG) is an amino acid that is used in the biosynthesis of proteins. It contains an α-amino group (which is in the protonated NH2+ form under biological conditions), an α-carboxylic acid group (which is in the deprotonated −COO− form under biological conditions), and a side chain pyrrolidine, classifying it as a nonpolar (at physiological pH), aliphatic amino acid. It is non-essential in humans, meaning the body can synthesize it from the non-essential amino acid L-glutamate . CONFIDENCE standard compound; ML_ID 53 (R)-pyrrolidine-2-carboxylic acid is an endogenous metabolite. (R)-pyrrolidine-2-carboxylic acid is an endogenous metabolite.
DL-Homocysteine
DL-Homocysteine is a weak neurotoxin, and can affect the production of kynurenic acid in the brain. DL-Homocysteine is a weak neurotoxin, and can affect the production of kynurenic acid in the brain.
DL-Benzoin
C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent Benzoin is a kind of alsamic resin isolated from the styracaceae family. Benzoin can be used as a colour additive used for marking plants[1].
hexestrol
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens D000970 - Antineoplastic Agents CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4806; ORIGINAL_PRECURSOR_SCAN_NO 4804 C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4817; ORIGINAL_PRECURSOR_SCAN_NO 4815 CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4774; ORIGINAL_PRECURSOR_SCAN_NO 4772 CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4796; ORIGINAL_PRECURSOR_SCAN_NO 4794 CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4834; ORIGINAL_PRECURSOR_SCAN_NO 4832 CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4799; ORIGINAL_PRECURSOR_SCAN_NO 4795 CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8887; ORIGINAL_PRECURSOR_SCAN_NO 8882 CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8903; ORIGINAL_PRECURSOR_SCAN_NO 8901 CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8923; ORIGINAL_PRECURSOR_SCAN_NO 8921 CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8953; ORIGINAL_PRECURSOR_SCAN_NO 8951 CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8970; ORIGINAL_PRECURSOR_SCAN_NO 8969 CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8944; ORIGINAL_PRECURSOR_SCAN_NO 8942
metaraminol
C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CA - Adrenergic and dopaminergic agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents KEIO_ID M167
Dihydro-resveratrol
Dihydroresveratrol is a stilbenol that is 1,1-ethane-1,2-diyldibenzene with hydroxy groups at positions 1, 3 and 4. It has a role as a xenobiotic metabolite and a plant metabolite. Dihydroresveratrol is a natural product found in Blasia pusilla, Dioscorea dumetorum, and other organisms with data available. A stilbenol that is 1,1-ethane-1,2-diyldibenzene with hydroxy groups at positions 1, 3 and 4. Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1]. Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1].
Phelloterin
Phellopterin is a member of psoralens. Phellopterin is a natural product found in Amyris pinnata, Heracleum candolleanum, and other organisms with data available. A naturally occurring furanocoumarin found in roots of Angelica dahurica and in Seseli elatum (L579). Furocoumarins, are phototoxic and photocarcinogenic. They intercalate DNA and photochemically induce mutations. Furocoumarins are botanical phytoalexins found to varying extents in a variety of vegetables and fruits, notably citrus fruits. The levels of furocoumarins present in our diets, while normally well below that causing evident acute phototoxicity, do cause pharmacologically relevant drug interactions. Some are particularly active against cytochrome P450s. For example, in humans, bergamottin and dihydroxybergamottin are responsible for the grapefruit juice effect, in which these furanocoumarins affect the metabolism of certain drugs. Phellopterin is a natural product isolated from Angelica dahurica. Phellopterin reduces TNF-alpha-induced VCAM-1 expression through regulation of the Akt and PKC pathway, which contributes to inhibit the adhesion of monocytes to endothelium[1]. Phellopterin is a natural product isolated from Angelica dahurica. Phellopterin reduces TNF-alpha-induced VCAM-1 expression through regulation of the Akt and PKC pathway, which contributes to inhibit the adhesion of monocytes to endothelium[1]. Phellopterin is a natural product isolated from Angelica dahurica. Phellopterin reduces TNF-alpha-induced VCAM-1 expression through regulation of the Akt and PKC pathway, which contributes to inhibit the adhesion of monocytes to endothelium[1].
1-Triacontanol
Triacontan-1-ol is an ultra-long-chain primary fatty alcohol that is triacontane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It is a fatty alcohol 30:0 and an ultra-long-chain primary fatty alcohol. 1-Triacontanol is a natural product found in Haplophyllum bucharicum, Euphorbia dracunculoides, and other organisms with data available. See also: Saw Palmetto (part of); Iris versicolor root (part of).
Dihydrobrassicasterol
24-epicampesterol is a 3beta-sterol, a member of phytosterols, an ergostanoid, a 3beta-hydroxy-Delta(5)-steroid and a C28-steroid. 22,23-Dihydrobrassicasterol is a natural product found in Euphorbia fischeriana, Sambucus chinensis, and other organisms with data available. Occurs in Physalis peruviana (Cape gooseberry). Dihydrobrassicasterol is found in many foods, some of which are watermelon, muskmelon, fruits, and cucumber. Dihydrobrassicasterol is found in cucumber. Dihydrobrassicasterol occurs in Physalis peruviana (Cape gooseberry
Syringetin
Syringetin is a dimethoxyflavone that is myricetin in which the hydroxy groups at positions 3 and 5 have been replaced by methoxy groups. It has a role as a platelet aggregation inhibitor and a metabolite. It is a tetrahydroxyflavone, a dimethoxyflavone, a 7-hydroxyflavonol, a member of 3-methoxyflavones and a 3,5-dimethoxyflavone. It is functionally related to a myricetin. It is a conjugate acid of a syringetin(1-). Syringetin is a natural product found in Lysimachia congestiflora, Chondropetalum, and other organisms with data available. A dimethoxyflavone that is myricetin in which the hydroxy groups at positions 3 and 5 have been replaced by methoxy groups. Syringetin,?a flavonoid derivative, is associated with increased BMP-2 production. Syringetin stimulates osteoblast differentiation at various stages, from maturation to terminally differentiated osteoblasts[1]. Syringetin,?a flavonoid derivative, is associated with increased BMP-2 production. Syringetin stimulates osteoblast differentiation at various stages, from maturation to terminally differentiated osteoblasts[1].
AI3-15121
2-hydroxyacetophenone is a monohydroxyacetophenone that is acetophenone in which one of the methyl hydrogens has been replaced by a hydroxy group. It is a primary alcohol, a primary alpha-hydroxy ketone and a monohydroxyacetophenone. 2-Hydroxyacetophenone is a natural product found in Carissa spinarum, Scutellaria baicalensis, and Carissa edulis with data available. 2-Hydroxyacetophenone is a principal root volatile of the Carissa edulis[1]. 2-Hydroxyacetophenone shows inhibitory effects on infection of HIV/SARS-CoV S pseudovirus with an IC50 of 1.8 mM[2]. 2-Hydroxyacetophenone is a principal root volatile of the Carissa edulis[1]. 2-Hydroxyacetophenone shows inhibitory effects on infection of HIV/SARS-CoV S pseudovirus with an IC50 of 1.8 mM[2].
6-Hydroxymelatonin
6-Hydroxymelatonin, also known as lopac-H-0627, belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. 6-Hydroxymelatonin is considered to be a practically insoluble (in water) and relatively neutral molecule. 6-Hydroxymelatonin has been found in human liver and kidney tissues, and has also been detected in multiple biofluids, such as urine and blood. Within the cell, 6-hydroxymelatonin is primarily located in the cytoplasm. 6-Hydroxymelatonin is the main primary metabolite that can be biosynthesized from melatonin through its interaction with the enzyme cytochrome P450 (CYP) 1A2 (PMID: 11452239). In humans, 6-hydroxymelatonin is involved in the tryptophan metabolism pathway. Melatonin is a hormone that is metabolized by cytochrome P450 (CYP) 1A2 to its main primary metabolite 6-hydroxymelatonin. (PMID 11452239) [HMDB]. 6-Hydroxymelatonin is found in many foods, some of which are garden onion, millet, peppermint, and apricot. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D020011 - Protective Agents > D002316 - Cardiotonic Agents D002317 - Cardiovascular Agents 6-Hydroxymelatonin is a primary metabolic of Melatonin, which is metabolized by cytochrome P450 (CYP) 1A2.
MG(O-18:0/0:0/0:0)
MG(O-18:0/0:0/0:0) belongs to the family of monoradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at one fatty acyl group is attached. Their general formula is [R1]OCC(CO[R2])O[R3]. MG(O-18:0/0:0/0:0) is made up of one octadecyl(R1). 1-Octadecyl-sn-glycerol is an intermediate in ether lipid metabolism. Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. [HMDB] C26170 - Protective Agent > C797 - Radioprotective Agent 3-(Octadecyloxy)propane-1,2-diol is an endogenous metabolite.
(±)-2-Hydroxy-2-phenylacetonitrile
(±)-2-Hydroxy-2-phenylacetonitrile, also known as mandelonitrile, alpha-hydroxybenzeneacetonitrile or benzal dehyde cyanohydrin, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Mandelonitrile is a chemical compound of the cyanohydrin class. Hydroxy-2-phenylacetonitrile is a potentially toxic compound. The primary mechanism of toxicity for organic nitriles is their production of toxic cyanide ions or hydrogen cyanide. Cyanide is also known produce some of its toxic effects by binding to catalase, glutathione peroxidase, methemoglobin, hydroxocobalamin, phosphatase, tyrosinase, ascorbic acid oxidase, xanthine oxidase, succinic dehydrogenase, and Cu/Zn superoxide dismutase. (±)-2-Hydroxy-2-phenylacetonitrile has been detected, but not quantified, in fruits. This could make (±)-2-hydroxy-2-phenylacetonitrile a potential biomarker for the consumption of these foods. (±)-2- Oxygen therapy can also be administered. Isolated from peach kernels (Prunus persica). (±)-2-Hydroxy-2-phenylacetonitrile is found in fruits.
trans-Jasmone
trans-Jasmone is found in spearmint. Jasmone is a natural organic compound extracted from the volatile portion of the oil from jasmine flowers. It is a colorless to pale yellow liquid that has the odor of jasmine. Jasmone can exist in two isomeric forms with differing geometry around the pentenyl double bond, cis-jasmone and trans-jasmone. The natural extract contains only the cis form, while synthetic material is often a mixture containing both forms, with the cis form predominating. Both forms have similar odors and chemical properties. (Wikipedia Jasmone is a natural organic compound extracted from the volatile portion of the oil from jasmine flowers. It is a colorless to pale yellow liquid that has the odor of jasmine. Jasmone can exist in two isomeric forms with differing geometry around the pentenyl double bond, cis-jasmone and trans-jasmone. The natural extract contains only the cis form, while synthetic material is often a mixture containing both forms, with the cis form predominating. Both forms have similar odors and chemical properties. trans-Jasmone is found in spearmint. Cis-Jasmone is a plant-derived natural product. Cis-Jasmone is constitutively released by many flowers and sometimes by leaves as an attractant for pollinators or as a chemical cue for host location by insect flower herbivores. Cis-Jasmone treatment of crop plants not only induces direct defense against herbivores, but also induces indirect defense by releasing VOCs that attract natural enemies[1]. Cis-Jasmone is a plant-derived natural product. Cis-Jasmone is constitutively released by many flowers and sometimes by leaves as an attractant for pollinators or as a chemical cue for host location by insect flower herbivores. Cis-Jasmone treatment of crop plants not only induces direct defense against herbivores, but also induces indirect defense by releasing VOCs that attract natural enemies[1].
Timnodonyl CoA
Timnodonyl coenzyme A is an intermediate in the biosynthesis of fatty acids. Timnodonyl CoA is produced from linolenyl- CoA.
3'-Hydroxyhexobarbital
3-Hydroxyhexobarbital is only found in individuals that have used or taken Hexobarbital. 3-Hydroxyhexobarbital is a metabolite of Hexobarbital. 3-hydroxyhexobarbital belongs to the family of Barbituric Acid Derivatives. These are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.
Octadec-9-enoic Acid
Octadec-9-enoic Acid, also known as 18:1, N-9 or Delta(9)-Octadecenoic acid, is classified as a member of the Long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Octadec-9-enoic Acid is considered to be practically insoluble (in water) and acidic. Octadec-9-enoic Acid can be synthesized from octadec-9-ene. It is also a parent compound for other transformation products, including but not limited to, 1-octadec-9-enoylglycero-3-phosphate, N-(2-hydroxy-1-methylethyl)-9-octadecenamide, and sterculic acid
(-)-Deoxypodophyllotoxin
D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D007155 - Immunologic Factors > D018796 - Immunoconjugates D007155 - Immunologic Factors > D007136 - Immunoglobulins D007155 - Immunologic Factors > D000906 - Antibodies D009676 - Noxae > D000922 - Immunotoxins
Fungizone
penitrem A
D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins Penitrem A is an indole diterpene neurotoxic alkaloid produced by Penicillium, acts as a selective BK channel antagonist with antiproliferative and anti-invasive activities against multiple malignancies. Penitrem A increases the spontaneous release of endogenous glutamate, gamma-aminobutyric acid (GABA) and aspartate from cerebrocortical synaptosomes, and induces tremorgenic syndromes in animals[1][2].
24, 25-Dihydroxy VD3
8-Prenylnaringenin
(s)-4,5,7-trihydroxy-8-prenylflavanone is a member of the class of compounds known as 8-prenylated flavanones. 8-prenylated flavanones are flavanones that features a C5-isoprenoid substituent at the 8-position. Thus, (s)-4,5,7-trihydroxy-8-prenylflavanone is considered to be a flavonoid lipid molecule (s)-4,5,7-trihydroxy-8-prenylflavanone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (s)-4,5,7-trihydroxy-8-prenylflavanone can be found in beer, which makes (s)-4,5,7-trihydroxy-8-prenylflavanone a potential biomarker for the consumption of this food product.
Cefatriaxone
(3S,9S,10R,13R,17R)-17-((2R,5R,E)-5,6-Dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Moxisylyte
G - Genito urinary system and sex hormones > G04 - Urologicals > G04B - Urologicals > G04BE - Drugs used in erectile dysfunction 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 D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D008916 - Miotics C - Cardiovascular system > C04 - Peripheral vasodilators > C04A - Peripheral vasodilators D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents
6-Octadecenoic acid
Isolated from volatiles of Coriandrum sativum (coriander), Anethum sowa (Indian dill), Cuminum cyminum (cumin), Daucus carota (carrot), Nigella sativa (black cumin), Apium graveolens (celery), Pimpinella anisum (anise) and Petroselinum sativum (parsley) [CCD]. 6-Octadecenoic acid is found in dill. Minor constituent of plant oils. Constituent of milk fat and from porcine parasites Oesophagostomum dentatum and Oesophagostomum quadrispinulatum [CCD]. Petroselaidic acid is found in fats and oils.
6-Hydroxydaidzein
4,6,7-trihydroxyisoflavone is a hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 6. It has a role as a metabolite, a PPARalpha agonist, a PPARgamma agonist, an anti-inflammatory agent, an antimutagen and an EC 1.14.18.1 (tyrosinase) inhibitor. It is functionally related to a daidzein. 6,7,4-Trihydroxyisoflavone is a natural product found in Capsicum annuum with data available. 6-Hydroxydaidzein is found in pulses. 6-Hydroxydaidzein is isolated from fermented soybeans (Glycine max Isolated from fermented soybeans (Glycine max). 6-Hydroxydaidzein is found in soy bean and pulses. A hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 6.
Gomisin
Schisantherin A is a tannin. Schisantherin A is a natural product found in Kadsura heteroclita, Schisandra henryi, and other organisms with data available. See also: Schisandra chinensis fruit (part of). Gomisin G is an ethanolic extract of the stems of Kadsura interior; exhibits potent anti-HIV activity with EC50 and therapeutic index (TI) values of 0.006 microgram/mL and 300, respectively. Gomisin G is an ethanolic extract of the stems of Kadsura interior; exhibits potent anti-HIV activity with EC50 and therapeutic index (TI) values of 0.006 microgram/mL and 300, respectively. Schisantherin A is a dibenzocyclooctadiene lignan. Schisantherin A inhibits p65-NF-κB translocation into the nucleus by IκBα degradation. Schisantherin A is a dibenzocyclooctadiene lignan. Schisantherin A inhibits p65-NF-κB translocation into the nucleus by IκBα degradation.
Proanthocyanidin A2
Proanthocyanidin A2 is a proanthocyanidin obtained by the condensation of (-)-epicatechin units. It has a role as an antioxidant, an anti-HIV agent, a metabolite and an angiogenesis modulating agent. It is a hydroxyflavan and a proanthocyanidin. It is functionally related to a (-)-epicatechin. Proanthocyanidin A2 is a natural product found in Cinnamomum iners, Cinnamomum aromaticum, and other organisms with data available. See also: Litchi fruit (part of). Isolated from cassia bark (Cinnamomum aromaticum). Proanthocyanidin A2 is found in many foods, some of which are herbs and spices, cinnamon, avocado, and lingonberry. Proanthocyanidin A2 is found in apple. Proanthocyanidin A2 is isolated from cassia bark (Cinnamomum aromaticum). Procyanidin A2 is a flavonoid found in grapes, with anti-cancer, antioxidant, antimicrobial and anti-inflammation activity[1][2]. Procyanidin A2 is a flavonoid found in grapes, with anti-cancer, antioxidant, antimicrobial and anti-inflammation activity[1][2].
Sophoraflavonoloside
Kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside is a sophoroside that is kaempferol attached to a beta-D-sophorosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a trihydroxyflavone and a sophoroside. Sophoraflavonoloside is a natural product found in Equisetum palustre, Vigna subterranea, and other organisms with data available. Kaempferol 3-O-sophoroside, a derivative of Kaempferol, is isolated from the leaves of cultivated mountain ginseng (Panax ginseng) with anti-inflammatory effects[1]. Kaempferol 3-O-sophoroside, a derivative of Kaempferol, is isolated from the leaves of cultivated mountain ginseng (Panax ginseng) with anti-inflammatory effects[1].
Chebulinic_acid
2-[(4R,5S,7R,8R,11S,12S,13R,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid is a natural product found in Terminalia chebula with data available. See also: Terminalia chebula fruit (part of).
Gomisin
Gomisin D is a natural product found in Schisandra chinensis with data available. Gomisin D, a lignan compound isolated from Fructus Schisandra, is a potential antidiabetic and anti-Alzheimer’s agent. Gomisin D inhibits UDP-Glucuronosyltransferases activity and scavenges ABTS(+) radicals. Gomisin D is used as a quality marker of Shengmai San and shenqi Jiangtang Granule[1]. Gomisin D, a lignan compound isolated from Fructus Schisandra, is a potential antidiabetic and anti-Alzheimer’s agent. Gomisin D inhibits UDP-Glucuronosyltransferases activity and scavenges ABTS(+) radicals. Gomisin D is used as a quality marker of Shengmai San and shenqi Jiangtang Granule[1].
Xanthoxylin
obtained from Zanthoxylum piperitum (Japanese pepper tree) and Sapium sebiferum (Chinese tallowtree). Xanthoxylin is found in many foods, some of which are herbs and spices, german camomile, fats and oils, and pomegranate. Xanthoxylin is a carboxylic ester. It is functionally related to a phloroglucinol. Xanthoxylin is a natural product found in Euphorbia portulacoides, Pulicaria incisa, and other organisms with data available. Xanthoxylin is found in fats and oils. Xanthoxylin is obtained from Zanthoxylum piperitum (Japanese pepper tree) and Sapium sebiferum (Chinese tallowtree Xanthoxylin (Xanthoxyline) is isolated from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antispasmodic activities[1][2]. Xanthoxylin (Xanthoxyline) is isolated from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antispasmodic activities[1][2].
Batyl
Batilol is an alkylglycerol that is glycerol in which one of the primary hydroxy groups has been converted into the corresponding octadecyl ether. It is used in cosmetics as a stabilising ingredient and skin-conditioning agent. Batyl alcohol is a natural product found in Lobophytum, Sarcophyton crassocaule, and other organisms with data available. C26170 - Protective Agent > C797 - Radioprotective Agent 3-(Octadecyloxy)propane-1,2-diol is an endogenous metabolite.
Proanthocyanidin A2
Proanthocyanidin A2 is a proanthocyanidin obtained by the condensation of (-)-epicatechin units. It has a role as an antioxidant, an anti-HIV agent, a metabolite and an angiogenesis modulating agent. It is a hydroxyflavan and a proanthocyanidin. It is functionally related to a (-)-epicatechin. Proanthocyanidin A2 is a natural product found in Cinnamomum iners, Cinnamomum aromaticum, and other organisms with data available. See also: Litchi fruit (part of). Isolated from cassia bark (Cinnamomum aromaticum). Proanthocyanidin A2 is found in many foods, some of which are herbs and spices, cinnamon, avocado, and lingonberry. Proanthocyanidin A2 is found in apple. Proanthocyanidin A2 is isolated from cassia bark (Cinnamomum aromaticum). A proanthocyanidin obtained by the condensation of (-)-epicatechin units. Procyanidin A2 is a flavonoid found in grapes, with anti-cancer, antioxidant, antimicrobial and anti-inflammation activity[1][2]. Procyanidin A2 is a flavonoid found in grapes, with anti-cancer, antioxidant, antimicrobial and anti-inflammation activity[1][2].
Tiglic acid
A 2-methylbut-2-enoic acid having its double bond in trans-configuration. Tiglic acid is a monocarboxylic unsaturated organic acid found in croton oil and in several other natural products. Tiglic aci has a role as a plant metabolite[1]. Tiglic acid is a monocarboxylic unsaturated organic acid found in croton oil and in several other natural products. Tiglic aci has a role as a plant metabolite[1].
alpha-Bergamotene
A sesquiterpene consisting of a bicyclo[3.1.1]hept-2-ene skeleton substituted at positions 2 and 6 by methyl groups and at position 6 by a 4-methylpent-3-en-1-yl group.
Isosakuranetin
4-methoxy-5,7-dihydroxyflavanone is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 4 (the 2S stereoisomer). It has a role as a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone, a member of 4-methoxyflavanones and a (2S)-flavan-4-one. It is functionally related to a (S)-naringenin. Isosakuranetin is a natural product found in Ageratina altissima, Chromolaena odorata, and other organisms with data available. A dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 4 (the 2S stereoisomer). Isosakuranetin is a flavanone flavonoid which can be found in the fruit of Citrus bergamia. Isosakuranetin is a flavanone flavonoid which can be found in the fruit of Citrus bergamia.
Apiin
Apiin is a beta-D-glucoside having a beta-D-apiosyl residue at the 2-position and a 5,4-dihydroxyflavon-7-yl moiety at the anomeric position. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavone and a glycosyloxyflavone. It is functionally related to an apigenin. It is a conjugate acid of an apiin(1-). Apiin is a natural product found in Crotalaria micans, Limonium axillare, and other organisms with data available. See also: Chamomile (part of); Chamaemelum nobile flower (part of). A beta-D-glucoside having a beta-D-apiosyl residue at the 2-position and a 5,4-dihydroxyflavon-7-yl moiety at the anomeric position. Apiin, a major constituent of Apium graveolens leaves with anti-inflammatory properties. Apiin shows significant inhibitory activity on nitrite (NO) production (IC50 = 0.08 mg/mL) in-vitro and iNOS expression (IC50 = 0.049 mg/ mL) in LPS-activated J774.A1 cells[1]. Apiin, a major constituent of Apium graveolens leaves with anti-inflammatory properties. Apiin shows significant inhibitory activity on nitrite (NO) production (IC50 = 0.08 mg/mL) in-vitro and iNOS expression (IC50 = 0.049 mg/ mL) in LPS-activated J774.A1 cells[1].
Lonicerin
Lonicerin is an anti-algE (alginate secretion protein) flavonoid with inhibitory activity for P. aeruginosa. Lonicerin prevents inflammation and apoptosis in LPS-induced acute lung injury[1][2]. Lonicerin is an anti-algE (alginate secretion protein) flavonoid with inhibitory activity for P. aeruginosa. Lonicerin prevents inflammation and apoptosis in LPS-induced acute lung injury[1][2].
multiflorin B
A glycosyloxyflavone that is kaempferol substituted by a 6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl residue at position 3 via a glycosidic linkage.
Multinoside A
A glycosyloxyflavone that is quercetin attached to a 6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl residue at position 3 via a glycosidic linkage.
Syringetin
Syringetin,?a flavonoid derivative, is associated with increased BMP-2 production. Syringetin stimulates osteoblast differentiation at various stages, from maturation to terminally differentiated osteoblasts[1]. Syringetin,?a flavonoid derivative, is associated with increased BMP-2 production. Syringetin stimulates osteoblast differentiation at various stages, from maturation to terminally differentiated osteoblasts[1].
Phellopterin
Phellopterin is a natural product isolated from Angelica dahurica. Phellopterin reduces TNF-alpha-induced VCAM-1 expression through regulation of the Akt and PKC pathway, which contributes to inhibit the adhesion of monocytes to endothelium[1]. Phellopterin is a natural product isolated from Angelica dahurica. Phellopterin reduces TNF-alpha-induced VCAM-1 expression through regulation of the Akt and PKC pathway, which contributes to inhibit the adhesion of monocytes to endothelium[1]. Phellopterin is a natural product isolated from Angelica dahurica. Phellopterin reduces TNF-alpha-induced VCAM-1 expression through regulation of the Akt and PKC pathway, which contributes to inhibit the adhesion of monocytes to endothelium[1].
Benzyl acetate
The acetate ester of benzyl alcohol. Benzyl acetate is a constituent of jasmin and of the essential oils of ylang-ylang and neroli. Natural sources of Benzyl acetate include varieties of flowers like jasmine (Jasminum), and fruits like pear, apple[1]. Benzyl acetate is a constituent of jasmin and of the essential oils of ylang-ylang and neroli. Natural sources of Benzyl acetate include varieties of flowers like jasmine (Jasminum), and fruits like pear, apple[1].
Dattelic acid
5-[(E)-caffeoyl]shikimic acid is a carboxylic ester obtained by formal condensation of the carboxy group of (E)-caffeic acid with the 5-hydroxy group of shikimic acid. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a cyclohexenecarboxylic acid, a member of catechols and a carboxylic ester. It is functionally related to a shikimic acid and a trans-caffeic acid. It is a conjugate acid of a 5-[(E)-caffeoyl]shikimate. 5-O-Caffeoylshikimic acid is a natural product found in Smilax bracteata, Smilax corbularia, and other organisms with data available. See also: Stevia rebaudiuna Leaf (part of). Isolated from Pteridium aquilinum (bracken fern) and from unripe dates (tentative ident.). Dattelic acid is found in many foods, some of which are green vegetables, fruits, date, and blackcurrant. Dattelic acid is found in blackcurrant. Dattelic acid is isolated from Pteridium aquilinum (bracken fern) and from unripe dates (tentative ident.). 5-O-Caffeoylshikimic acid can be used in the study for NSCLC[1][2]. 5-O-Caffeoylshikimic acid can be used in the study for NSCLC[1][2].
Oprea1_401356
7-hydroxyflavanone is a monohydroxyflavanone that is flavanone substituted by a hydroxy group at position 7. 7-Hydroxyflavanone is a natural product found in Dalbergia cochinchinensis, Berberis dictyota, and other organisms with data available.
carisoprodol
M - Musculo-skeletal system > M03 - Muscle relaxants > M03B - Muscle relaxants, centrally acting agents > M03BA - Carbamic acid esters D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant D002491 - Central Nervous System Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3327
Norephedrine
R - Respiratory system > R01 - Nasal preparations > R01B - Nasal decongestants for systemic use > R01BA - Sympathomimetics D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D019141 - Respiratory System Agents > D014663 - Nasal Decongestants D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents D019440 - Anti-Obesity Agents > D001067 - Appetite Depressants CONFIDENCE standard compound; EAWAG_UCHEM_ID 3684
3-Indolecarboxylic acid
An indole-3-carboxylic acid carrying a carboxy group at position 3. Acquisition and generation of the data is financially supported in part by CREST/JST. IPB_RECORD: 2301; CONFIDENCE confident structure Indole-3-carboxylic acid is a normal urinary indolic tryptophan metabolite and has been found elevated in patients with liver diseases[1][2]. Indole-3-carboxylic acid is a normal urinary indolic tryptophan metabolite and has been found elevated in patients with liver diseases[1][2].
Cinchonine
Cinchonan in which a hydrogen at position 9 is substituted by hydroxy (S configuration). It occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis. D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents Origin: Plant; Formula(Parent): C19H22N2O; Bottle Name:Cinchonine; PRIME Parent Name:Cinchonine; PRIME in-house No.:V0325; SubCategory_DNP: Alkaloids derived from anthranilic acid, Quinoline alkaloids Annotation level-1 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.610 Acquisition and generation of the data is financially supported by the Max-Planck-Society IPB_RECORD: 2401; CONFIDENCE confident structure Cinchonine is a natural compound present in Cinchona bark. Cinchonine activates endoplasmic reticulum stress-induced apoptosis in human liver cancer cells[1]. Cinchonine is a natural compound present in Cinchona bark. Cinchonine activates endoplasmic reticulum stress-induced apoptosis in human liver cancer cells[1].
Valine
A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group. Acquisition and generation of the data is financially supported by the Max-Planck-Society L-Valine (Valine) is a new nonlinear semiorganic material[1]. L-Valine (Valine) is a new nonlinear semiorganic material[1].
Proline
An alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2. Acquisition and generation of the data is financially supported by the Max-Planck-Society L-Proline is one of the twenty amino acids used in living organisms as the building blocks of proteins. L-Proline is one of the twenty amino acids used in living organisms as the building blocks of proteins.
Histidinol
relative retention time with respect to 9-anthracene Carboxylic Acid is 0.044 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 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.040
Verbenone
R - Respiratory system > R05 - Cough and cold preparations > R05C - Expectorants, excl. combinations with cough suppressants > R05CA - Expectorants 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one is a carbobicyclic compound that is bicyclo[3.1.1]heptane which is substituted by an oxo group at position 2 and by methyl groups at positions 4, 6 and 6, and which contains a double bond between positions 3 and 4. It is a carbobicyclic compound, a cyclic ketone and an enone. Verbenone is a natural product found in Eucalyptus fasciculosa, Eucalyptus intertexta, and other organisms with data available. relative retention time with respect to 9-anthracene Carboxylic Acid is 0.872 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.873 Verbenone ((-)-Verbenone) is a natural terpene in leaves of the tree, Verbena officinalis[1]. Verbenone has anti-aggregation pheromone and interrupts the attraction of bark beetles to their aggregation pheromones[2]. Verbenone ((-)-Verbenone) is a natural terpene in leaves of the tree, Verbena officinalis[1]. Verbenone has anti-aggregation pheromone and interrupts the attraction of bark beetles to their aggregation pheromones[2].
FLUOCINONIDE
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
Cortisone acetate
C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D000893 - Anti-Inflammatory Agents Cortisone acetate (Cortisone 21-acetate), an oxidized metabolite of Cortisol (a Glucocorticoid). Cortisone acetate acts as an immunosuppressant and anti-inflammatory agent. Cortisone acetate can partially intervene in binding of Glucocorticoid to Glucocorticoid-receptor at high concentrations[1][3][4].
suprofen
M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AE - Propionic acid derivatives 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
fleroxacin
J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01M - Quinolone antibacterials > J01MA - Fluoroquinolones D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic D004791 - Enzyme Inhibitors
Tolcapone
D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents D004791 - Enzyme Inhibitors > D065098 - Catechol O-Methyltransferase Inhibitors N - Nervous system > N04 - Anti-parkinson drugs > N04B - Dopaminergic agents C78272 - Agent Affecting Nervous System > C38149 - Antiparkinsonian Agent CONFIDENCE standard compound; INTERNAL_ID 273; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4727; ORIGINAL_PRECURSOR_SCAN_NO 4722 CONFIDENCE standard compound; INTERNAL_ID 273; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4810; ORIGINAL_PRECURSOR_SCAN_NO 4806 CONFIDENCE standard compound; INTERNAL_ID 273; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4841; ORIGINAL_PRECURSOR_SCAN_NO 4839 CONFIDENCE standard compound; INTERNAL_ID 273; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4812; ORIGINAL_PRECURSOR_SCAN_NO 4809 CONFIDENCE standard compound; INTERNAL_ID 273; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4900; ORIGINAL_PRECURSOR_SCAN_NO 4896 CONFIDENCE standard compound; INTERNAL_ID 273; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4752; ORIGINAL_PRECURSOR_SCAN_NO 4748
Piperyline
A N-acylpyrrolidine that is pyrollidine substituted by a (1E,3E)-1-(1,3-benzodioxol-5-yl)-5-oxopenta-1,3-dien-5-yl group at the nitrogen atom. It is an alkaloid isolated from the plant Piper nigrum.
2,2'-Dihydroxydiethylamine
A member of the class of ethanolamines that is ethanolamine having a N-hydroxyethyl substituent. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; ZBCBWPMODOFKDW-UHFFFAOYSA-N_STSL_0222_Diethanolamine_0002fmol_190114_S2_LC02MS02_004; 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. Diethanolamine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=111-42-2 (retrieved 2024-11-05) (CAS RN: 111-42-2). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
N-Acetyl-L-leucine
The N-acetyl derivative of L-leucine. N-Acetyl-L-leucine is an endogenous metabolite.
EXP 3174
A biphenylyltetrazole that is losartan with the hydroxymethyl group at position 5 on the imidazole ring replaced with a carboxylic acid. D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents Losartan Carboxylic Acid (E-3174), an active carboxylic acid metabolite of Losartan, is an angiotensin II receptor type 1 (AT1) antagonist. The Ki values are 0.97, 0.57, 0.67 nM for rat AT1B/AT1A and human AT1, respectively. Losartan Carboxylic Acid blocks the angiotensin II-induced responses in vascular smoothmuscle cells (VSMC). Losartan Carboxylic Acid elevates plasma renin activities and reduces mean arterial pressure[1][2][3][4].
Quinaldic acid
A quinolinemonocarboxylic acid having the carboxy group at the 2-position. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; LOAUVZALPPNFOQ-UHFFFAOYSA-N_STSL_0207_Quinaldic acid_0125fmol_180831_S2_L02M02_32; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. Quinoline-2-carboxylic acid is an endogenous metabolite.
Androstanedione
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
FAPy-adenine
FAPy-adenine is an oxidized DNA base. Fapy-adenine shows an increased trend levels in the Alzheimer's disease brain. Oxidized nucleosides are biochemical markers for tumors, aging, and neurodegenerative diseases[1][2][3].
Isovaleraldehyde
A methylbutanal that is butanal substituted by a methyl group at position 3. It occurs as a volatile constituent in olives.
2-PHENYLACETAMIDE
A monocarboxylic acid amide that is acetamide substituted by a phenyl group at position 2. 2-Phenylacetamide is an endogenous metabolite.
FLUPERLAPINE
D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C66885 - Serotonin Antagonist C78272 - Agent Affecting Nervous System > C66883 - Dopamine Antagonist
loxapine
N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AH - Diazepines, oxazepines, thiazepines and oxepines D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent Loxapine is an orally active dopamine inhibitor, 5-HT receptor antagonist and also a dibenzoxazepine anti-psychotic agent[1][4].
Methohexital
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CA - Barbiturates, plain N - Nervous system > N01 - Anesthetics > N01A - Anesthetics, general > N01AF - Barbiturates, plain C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C67084 - Barbiturate
Rufloxacin
J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01M - Quinolone antibacterials > J01MA - Fluoroquinolones D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic D004791 - Enzyme Inhibitors Same as: D02474
Zaleplon
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CF - Benzodiazepine related drugs D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic D002491 - Central Nervous System Agents > D000927 - Anticonvulsants
Melezitose
Origin: Plant; Formula(Parent): C18H32O16; Bottle Name:D-(+)-Melezitose monohydrate / D-(+)-Melezitose hydrate; PRIME Parent Name:D-Melezitose; PRIME in-house No.:?V0068 S0210, Polysaccharides (?V0068: D-Melezitose, ?S0210: D-Melezitose) D-(+)-Melezitose can be used to identify clinical isolates of indole-positive and indole-negative Klebsiella spp.
pemoline
N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics > N06BA - Centrally acting sympathomimetics D002491 - Central Nervous System Agents > D000697 - Central Nervous System Stimulants C78272 - Agent Affecting Nervous System > C47795 - CNS Stimulant
6-Aminopenicillanic acid
A penicillanic acid compound having a (6R)-amino substituent. The active nucleus common to all penicillins; it may be substituted at the 6-amino position to form the semisynthetic penicillins, resulting in a variety of antibacterial and pharmacologic characteristics. 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
7-Aminocephalosporanic acid
D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams
Bretylium
C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents
tubermycin B
Origin: Microbe; SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids Phenazine-1-carboxylic acid exhibits strong antifungal activity against phytopathogenic fungi.
PE 34:1
Found in mouse brain; TwoDicalId=80; MgfFile=160720_brain_AA_18_Neg; MgfId=1248
Fusarenon-X
D009676 - Noxae > D011042 - Poisons > D014255 - Trichothecenes D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins
CHLORDIMEFORM
CONFIDENCE standard compound; INTERNAL_ID 751; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5932; ORIGINAL_PRECURSOR_SCAN_NO 5931 D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors D004791 - Enzyme Inhibitors > D014475 - Uncoupling Agents D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals CONFIDENCE standard compound; INTERNAL_ID 751; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5943; ORIGINAL_PRECURSOR_SCAN_NO 5942 CONFIDENCE standard compound; INTERNAL_ID 751; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5951; ORIGINAL_PRECURSOR_SCAN_NO 5949 CONFIDENCE standard compound; INTERNAL_ID 751; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5951; ORIGINAL_PRECURSOR_SCAN_NO 5949 CONFIDENCE standard compound; INTERNAL_ID 751; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5958; ORIGINAL_PRECURSOR_SCAN_NO 5956 CONFIDENCE standard compound; INTERNAL_ID 751; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5950; ORIGINAL_PRECURSOR_SCAN_NO 5948
chloroxylenol
D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AE - Phenol and derivatives D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D004202 - Disinfectants Same as: D03473 CONFIDENCE standard compound; INTERNAL_ID 1207; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4542; ORIGINAL_PRECURSOR_SCAN_NO 4540 CONFIDENCE standard compound; INTERNAL_ID 1207; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4530; ORIGINAL_PRECURSOR_SCAN_NO 4528 CONFIDENCE standard compound; INTERNAL_ID 1207; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4525; ORIGINAL_PRECURSOR_SCAN_NO 4524 CONFIDENCE standard compound; INTERNAL_ID 1207; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4540; ORIGINAL_PRECURSOR_SCAN_NO 4537 CONFIDENCE standard compound; INTERNAL_ID 1207; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4552; ORIGINAL_PRECURSOR_SCAN_NO 4548
N-Acetyl-D-tryptophan
D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors
2-carboxy-1-naphthol
A naphthoic acid with the carboxy group at position 2 and carrying a hydroxy substituent at the 1-position. It is a xenobiotic metabolite produced by the biodegradation of phenanthrene by microorganisms. 1-Hydroxy-2-naphthoic acid is an endogenous metabolite.
N-Acetyl-DL-tryptophan
D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors Ac-DL-Trp-OH is an endogenous metabolite. Ac-DL-Trp-OH is an endogenous metabolite.
Petroselaidic acid
The trans-isomer of octadec-6-enoic acid, a long-chain fatty acid.
FA 20:5;O2
An oxylipin that is the (5S,6S)-epoxy-(15S)-hydroxy derivative of 7E,9E,11Z,13E-icosa-7,9,11,13-tetraenoic acid. D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D000970 - Antineoplastic Agents
Prostaglandin B1
A member of the class of prostaglandins B that is prosta-8(12),13-dien-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 13E,15S-stereoisomer).
20-Hydroxy-leukotriene E4
Cerotin
Hexacosan-1-ol, also known as 1-hexacosanol or hexacosyl alcohol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, hexacosan-1-ol is considered to be a fatty alcohol lipid molecule. Hexacosan-1-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Hexacosan-1-ol can be synthesized from hexacosane. Hexacosan-1-ol can also be synthesized into 24-methylhexacosan-1-ol. Hexacosan-1-ol can be found in a number of food items such as brussel sprouts, broccoli, lemon grass, and lettuce, which makes hexacosan-1-ol a potential biomarker for the consumption of these food products. Hexacosan-1-ol is a saturated primary fatty alcohol with a carbon chain length of 26 that is a white waxy solid at room temperature. It is freely soluble in chloroform and insoluble in water. It occurs naturally in the epicuticular wax and plant cuticle of many plant species .
CoA 9:5
Dephospho-CoA
CoA 20:5
An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoic acid. It is a member of n-3 PUFA and by-product of alpha-linolenic acid metabolism.
PS 34:1
A 3-sn-phosphatidyl-L-serine compound with a palmitoyl group at the 1-position and an oleoyl group at the 2-position.
Withanolide
A withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 22 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Tubocapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. Withanolides, which are extracted from Withania somnifera, are employed in the treatment of arthritis and are known to be potent inhibitors of angiogenesis, inflammation and oxidative stress. Withanolides can indeed inhibit the activation of NF-κB and NF-κB-regulated gene expression, which could explain their anti-arthritic actions. W. somnifera root powder has suppressive effect on arthritis by reducing amplification and propagation of the inflammatory response, without causing any gastric damage. (PMID: 17475558, 3248848, 17084827) [HMDB]
Withanolide
ST 21:3;O4
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
ST 23:5;O6
C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D000893 - Anti-Inflammatory Agents Cortisone acetate (Cortisone 21-acetate), an oxidized metabolite of Cortisol (a Glucocorticoid). Cortisone acetate acts as an immunosuppressant and anti-inflammatory agent. Cortisone acetate can partially intervene in binding of Glucocorticoid to Glucocorticoid-receptor at high concentrations[1][3][4].
1-Palmitoyl-2-oleoyl-sn-glycero-3-(phospho-rac-(1-glycerol))
isopropyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D002120 - Calcium Channel Agonists D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators
Difluprednate
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 Same as: D01266 Difluprednate is a topical corticosteroid, which is thought to act by the induction of phospholipase A2 inhibitory proteins (lipocortins). Difluprednate is used for the symptomatic treatment of inflammation and pain associated with ocular surgery.
Masoprocol
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].
Batilol
Monoacyl glycerol is a member of the class of compounds known as 2-monoacylglycerols. 2-monoacylglycerols are monoacylglycerols containing a glycerol acylated at the 2-position. Monoacyl glycerol is soluble (in water) and a very weakly acidic compound (based on its pKa). Monoacyl glycerol can be found in fig, which makes monoacyl glycerol a potential biomarker for the consumption of this food product. Monoglycerides (also: acylglycerols or monoacylglycerols) are a class of glycerides which are composed of a molecule of glycerol linked to a fatty acid via an ester bond. As glycerol contains both primary and secondary alcohol groups two different types of monoglycerides may be formed; 1-monoacylglycerols where the fatty acid is attached to a primary alcohol, or a 2-monoacylglycerols where the fatty acid is attached to the secondary alcohol . C26170 - Protective Agent > C797 - Radioprotective Agent 3-(Octadecyloxy)propane-1,2-diol is an endogenous metabolite.
moxisylyte
G - Genito urinary system and sex hormones > G04 - Urologicals > G04B - Urologicals > G04BE - Drugs used in erectile dysfunction 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 D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D008916 - Miotics C - Cardiovascular system > C04 - Peripheral vasodilators > C04A - Peripheral vasodilators D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents
Ketobemidone
D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AB - Phenylpiperidine derivatives D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics Same as: D08100
Tamibarotene
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
Palifosfamide
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 Same as: D09364
Elemicin
Elemicin is an orally active alkenylbenzene widely distributed in many herbs and spices. Elemicin inhibits Stearoyl-CoA Desaturase 1 (SCD1) by metabolic activation. Elemicin has anti-influenza activities, antimicrobial, antioxidant, and antiviral activities. Elemicin and its reactive metabolite of 1′-Hydroxyelemicin can induce hepatotoxicity[1][2][3][4]. Elemicin is a alkenylbenzene widely distributed in many herbs and spices. Elemicin inhibits Stearoyl-CoA Desaturase 1 (SCD1) by metabolic activation. Elemicin is one of the main components in aromatic food and has antimicrobial, antioxidant, and antiviral activities. Elemicin possesses genotoxicity and carcinogenicity[1]. Elemicin is a alkenylbenzene widely distributed in many herbs and spices. Elemicin inhibits Stearoyl-CoA Desaturase 1 (SCD1) by metabolic activation. Elemicin is one of the main components in aromatic food and has antimicrobial, antioxidant, and antiviral activities. Elemicin possesses genotoxicity and carcinogenicity[1].
Isoscopoletin
Isoscopoletin is a hydroxycoumarin that is esculetin in which the hydroxy group at position 7 is replaced by a methoxy group. It is the major primary metabolite of scoparone. It has a role as a plant metabolite. It is a hydroxycoumarin and an aromatic ether. It is functionally related to an esculetin. Isoscopoletin is a natural product found in Clausena dunniana, Olea capensis, and other organisms with data available. A hydroxycoumarin that is esculetin in which the hydroxy group at position 7 is replaced by a methoxy group. It is the major primary metabolite of scoparone. Isoscopoletin, also known as 6-hydroxy-7-methoxycoumarin or 7-methoxyesculetin, is a member of the class of compounds known as hydroxycoumarins. Hydroxycoumarins are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton. Isoscopoletin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isoscopoletin can be found in coriander and eggplant, which makes isoscopoletin a potential biomarker for the consumption of these food products. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) is an active constituent in Artemisia argyi leaves. Isoscopoletin shows substantial inhibition against cell proliferation, with IC50s of 4.0 μM and 1.6 μM for human CCRF-CEM leukaemia cells and multidrug resistant subline CEM/ADR5000, respectively[1]. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) possesses inhibitory activity against HBV replication[2]. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) is an active constituent in Artemisia argyi leaves. Isoscopoletin shows substantial inhibition against cell proliferation, with IC50s of 4.0 μM and 1.6 μM for human CCRF-CEM leukaemia cells and multidrug resistant subline CEM/ADR5000, respectively[1]. Isoscopoletin (6-Hydroxy-7-methoxycoumarin) possesses inhibitory activity against HBV replication[2].
Nonacosane
Nonacosane, isolated from Baphia massaiensis, exhibits weak activities against E. coli, B. subtilis, P. aeruginosa and S. aureus[1]. Nonacosane, isolated from Baphia massaiensis, exhibits weak activities against E. coli, B. subtilis, P. aeruginosa and S. aureus[1].
CHEBI:19809
771-50-6
Indole-3-carboxylic acid is a normal urinary indolic tryptophan metabolite and has been found elevated in patients with liver diseases[1][2]. Indole-3-carboxylic acid is a normal urinary indolic tryptophan metabolite and has been found elevated in patients with liver diseases[1][2].
AI3-01996
Benzyl acetate is a constituent of jasmin and of the essential oils of ylang-ylang and neroli. Natural sources of Benzyl acetate include varieties of flowers like jasmine (Jasminum), and fruits like pear, apple[1]. Benzyl acetate is a constituent of jasmin and of the essential oils of ylang-ylang and neroli. Natural sources of Benzyl acetate include varieties of flowers like jasmine (Jasminum), and fruits like pear, apple[1].
Fagomine
Fagomine is a mild glycosidase inhibitor. The Ki of the iminosugar Fagomine is 4.8 μM, 39 μM, and 70 μM for Amyloglucosidase (A.niger), β-Glucosidase (bovine), and Isomaltase (yeast), respectively. Fagomine is a mild glycosidase inhibitor. The Ki of the iminosugar Fagomine is 4.8 μM, 39 μM, and 70 μM for Amyloglucosidase (A.niger), β-Glucosidase (bovine), and Isomaltase (yeast), respectively.
Marmesine
Nodakenetin, isolated from Angelica decursiva, possesses antioxidant anti-inflammatory activities. Nodakenetin has the potential to be an antiarthritic and nerve tonic[1][2]. Nodakenetin, isolated from Angelica decursiva, possesses antioxidant anti-inflammatory activities. Nodakenetin has the potential to be an antiarthritic and nerve tonic[1][2].
brevifolin
Xanthoxylin (Xanthoxyline) is isolated from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antispasmodic activities[1][2]. Xanthoxylin (Xanthoxyline) is isolated from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antispasmodic activities[1][2].
multiflorin
Actinex
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].
58436-28-5
Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1]. Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1].
Jasmone
Cis-Jasmone is a plant-derived natural product. Cis-Jasmone is constitutively released by many flowers and sometimes by leaves as an attractant for pollinators or as a chemical cue for host location by insect flower herbivores. Cis-Jasmone treatment of crop plants not only induces direct defense against herbivores, but also induces indirect defense by releasing VOCs that attract natural enemies[1]. Cis-Jasmone is a plant-derived natural product. Cis-Jasmone is constitutively released by many flowers and sometimes by leaves as an attractant for pollinators or as a chemical cue for host location by insect flower herbivores. Cis-Jasmone treatment of crop plants not only induces direct defense against herbivores, but also induces indirect defense by releasing VOCs that attract natural enemies[1].
c0276
2-Hydroxyacetophenone is a principal root volatile of the Carissa edulis[1]. 2-Hydroxyacetophenone shows inhibitory effects on infection of HIV/SARS-CoV S pseudovirus with an IC50 of 1.8 mM[2]. 2-Hydroxyacetophenone is a principal root volatile of the Carissa edulis[1]. 2-Hydroxyacetophenone shows inhibitory effects on infection of HIV/SARS-CoV S pseudovirus with an IC50 of 1.8 mM[2].
(+)-Himbacine
D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics
1,1-Diethyl-2-hydroxy-2-nitrosohydrazine
D002317 - Cardiovascular Agents > D020030 - Nitric Oxide Donors
Homotaurine
3-aminopropanesulfonic acid is an amino sulfonic acid that is the 3-amino derivative of propanesulfonic acid. It has a role as an algal metabolite, a nootropic agent, an anticonvulsant, a GABA agonist and an anti-inflammatory agent. It is a tautomer of a 3-aminopropanesulfonic acid zwitterion. D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018755 - GABA Agonists An amino sulfonic acid that is the 3-amino derivative of propanesulfonic acid. D002491 - Central Nervous System Agents > D000927 - Anticonvulsants C26170 - Protective Agent > C1509 - Neuroprotective Agent Tramiprosate (Homotaurine), an orally active and brain-penetrant natural amino acid found in various species of red marine algae. Tramiprosate binds to soluble Aβ and maintains Aβ in a non-fibrillar form. Tramiprosate is also a GABA analog and possess neuroprotection, anticonvulsion and antihypertension effects[1][2][3].
Cyclamic acid
A member of the class of sulfamic acids that is sulfamic acid carrying an N-cyclohexyl substituent. D000074385 - Food Ingredients > D005503 - Food Additives D010592 - Pharmaceutic Aids > D005421 - Flavoring Agents
Pirimiphos-methyl
D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
CHLOROPROCAINE
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics N - Nervous system > N01 - Anesthetics > N01B - Anesthetics, local > N01BA - Esters of aminobenzoic acid D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent
FLUOROACETIC ACID
D010575 - Pesticides > D012378 - Rodenticides D016573 - Agrochemicals
Pralidoxime
V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AB - Antidotes D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002801 - Cholinesterase Reactivators C78272 - Agent Affecting Nervous System > C47796 - Cholinergic Agonist D020011 - Protective Agents > D000931 - Antidotes D004793 - Enzyme Reactivators
Brinzolamide
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
lomefloxacin
A fluoroquinolone antibiotic, used (generally as the hydrochloride salt) to treat bacterial infections including bronchitis and urinary tract infections. It is also used to prevent urinary tract infections prior to surgery. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01M - Quinolone antibacterials > J01MA - Fluoroquinolones D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors S - Sensory organs > S01 - Ophthalmologicals > S01A - Antiinfectives > S01AE - Fluoroquinolones D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic D004791 - Enzyme Inhibitors
butenafine
D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent
Bretylium
C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents
phthalylsulfathiazole
A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07A - Intestinal antiinfectives > A07AB - Sulfonamides C254 - Anti-Infective Agent > C29739 - Sulfonamide Anti-Infective Agent D000890 - Anti-Infective Agents > D013432 - Sulfathiazoles D000890 - Anti-Infective Agents > D013424 - Sulfanilamides
METIAMIDE
C78276 - Agent Affecting Digestive System or Metabolism > C29701 - Anti-ulcer Agent > C29702 - Histamine-2 Receptor Antagonist D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents Metiamide (SK&F 92058) is a histamine H2-receptor antagonist developed from another H2 antagonist, burimamide.
5-Methoxyindole-3-acetic acid
A member of the class of indole-3-acetic acids in which the hydrogen at position 5 of indole-3-acetic acid has been replaced by a methoxy group. D006133 - Growth Substances > D010937 - Plant Growth Regulators > D007210 - Indoleacetic Acids COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS 5-Methoxyindole-3-acetic acid is a metabolite of Melatonin[1].
Triamcinolone hexacetonide
C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents
N-Acetyl-L-histidine
A histidine derivative that is L-histidine having an acetyl substituent on the alpha-nitrogen.
LYSERGAMIDE
An ergoline alkaloid comprising ergoline lacking hydrogens at positions 9 and 10 and also having a methyl group attached to the piperidine nitrogen.
Kyotorphin
D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D018377 - Neurotransmitter Agents > D018847 - Opioid Peptides D018377 - Neurotransmitter Agents > D004723 - Endorphins Kyotorphin is an endogenou neuroactive dipeptide with analgesic properties. Kyotorphin possesses anti-inflammatory and antimicrobial activity. Kyotorphin levels in cerebro-spinal fluid correlate negatively with the progression of neurodegeneration in Alzheimer's Disease patients[1].
Deoxycytidine diphosphate
A 2-deoxycytidine phosphate that is the 2- deoxy derivative of cytidine 5-diphosphate (CDP).
Phenylsulfate
An aryl sulfate that is phenol bearing an O-sulfo substituent.
Desthiobiotin
D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D050258 - Mitosis Modulators > D008934 - Mitogens D-Desthiobiotin is a biotin derivative used in affinity chromatography and protein chromatography. D-Desthiobiotin also can be used for protein and cell labeling, detection and isolation[1].
20-Hydroxycholesterol
An oxysterol that is cholesterol substituted by a hydroxy group at position 20. 20(S)-hydroxyCholesterol (20α-Hydroxycholesterol) is an allosteric activator of the oncoprotein smoothened (Smo) that activates the hedgehog (Hh) signaling pathway with an EC50 of 3 μM in a gene transcription reporter assay using NIH3T3 cells[1][2].
Estradiol-3-sulfate
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
7alpha-Hydroxydehydroepiandrosterone
An androstanoid that is dehydroepiandrosterone carrying an additional hydroxy substituent at the 7alpha-position. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
Cerebronic acid
A very long-chain hydroxy fatty acid composed of lignoceric acid having a 2-hydroxy substituent.
N-acetyl-2,3-didehydro-2-deoxyneuraminic acid
D004791 - Enzyme Inhibitors
Cinnamoyl-CoA
An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cinnamic acid.
Am 80
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
Acetyl-L-tryptophan
A N-acetyl-L-amino acid that is the N-acetyl derivative of L-tryptophan. D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors N-Acetyl-L-tryptophan is an endogenous metabolite.
phosalone
D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals
Pyrimethanil
COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Chlorphenamidine
D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors D004791 - Enzyme Inhibitors > D014475 - Uncoupling Agents D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
Zoxazolamine
D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant C26170 - Protective Agent > C921 - Uricosuric Agent D002491 - Central Nervous System Agents
Prostaglandin D3
A member of the class of prostaglandins D that is prosta-5,13,17-trien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5Z,13E,15S,17Z-stereoisomer).
(9Z)-12-Hydroxyoctadec-9-enoic acid
A hydroxy fatty acid that is (9Z)-octadec-9-enoic (oleic) acid carrying a hydroxy substituent at position 12.
Nafoxidine
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1821 - Selective Estrogen Receptor Modulator C274 - Antineoplastic Agent > C1742 - Angiogenesis Inhibitor > C1971 - Angiogenesis Activator Inhibitor C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D000970 - Antineoplastic Agents C1892 - Chemopreventive Agent
(4Z,7R,8E,10Z,12E,14E,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid
Devapamil
C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker
Azidopine
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D000345 - Affinity Labels
{[(2R,3S,4R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[({[({[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid
D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents
PD 123177
BML1-E10
A leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and an N-acetyl-L-cystein-S-yl group at position 6 (6R); it is a major bilary metabolite of cysteinyl leukotrienes.
