Gene Association: CALU

Phillyrin

C27H34O11 (534.2101)

Forsythin is a lignan and a glycoside. Phillyrin is a natural product found in Forsythia suspensa, Phillyrea latifolia, and other organisms with data available. Annotation level-1 2-[4-[3-(3,4-Dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is a natural product found in Pteris semipinnata with data available. Phillyrin is isolated from Forsythia suspensa Vahl (Oleaceae), has antibacterial and anti-inflammatory activities. Phillyrin has potential inductive effects on rat CYP1A2 and CYP2D1 activities, without affecting CYP2C11 and CYP3A1/2 activities[1]. Phillyrin has anti-influenza A virus activities[2]. Phillyrin is isolated from Forsythia suspensa Vahl (Oleaceae), has antibacterial and anti-inflammatory activities. Phillyrin has potential inductive effects on rat CYP1A2 and CYP2D1 activities, without affecting CYP2C11 and CYP3A1/2 activities[1]. Phillyrin has anti-influenza A virus activities[2].

1,2,3-Trihydroxybenzene

C6H6O3 (126.0317)

1,2,3-trihydroxybenzene, also known as pyrogallic acid or 1,2,3-benzenetriol, is a member of the class of compounds known as 5-unsubstituted pyrrogallols. 5-unsubstituted pyrrogallols are pyrrogallols that are unsubstituted at th5-position of the benzene ring. 1,2,3-trihydroxybenzene is soluble (in water) and a very weakly acidic compound (based on its pKa). 1,2,3-trihydroxybenzene can be found in arabica coffee, beer, cocoa powder, and coffee, which makes 1,2,3-trihydroxybenzene a potential biomarker for the consumption of these food products. 1,2,3-trihydroxybenzene can be found primarily in blood, feces, and urine. 1,2,3-trihydroxybenzene is an organic compound with the formula C6H3(OH)3. It is a white water-soluble solid although samples are typically brownish because of its sensitivity toward oxygen. It is one of three isomeric benzenetriols . Pyrogallic acid is an odorless white to gray solid. Sinks and mixes with water. (USCG, 1999) Pyrogallol is a benzenetriol carrying hydroxy groups at positions 1, 2 and 3. It has a role as a plant metabolite. It is a phenolic donor and a benzenetriol. Pyrogallol is a natural product found in Gunnera perpensa, Nigella glandulifera, and other organisms with data available. A trihydroxybenzene or dihydroxy phenol that can be prepared by heating GALLIC ACID. See also: Stevia rebaudiuna Leaf (part of); Alchemilla monticola whole (part of); Agrimonia eupatoria flowering top (part of). 1,2,3-Trihydroxybenzene, or pyrogallol is a benzenetriol. It is a white crystalline powder and a powerful reducing agent. It was first prepared by Scheele 1786 by heating gallic acid. An alternate preparation is heating para-chlorophenoldisulphonic acid with potassium hydroxide. 1,2,3-Trihydroxybenzene has been found to be a metabolite of Aspergillus (https://www.tandfonline.com/doi/pdf/10.1080/00021369.1982.10865473). A benzenetriol carrying hydroxy groups at positions 1, 2 and 3. D020011 - Protective Agents > D000975 - Antioxidants Pyrogallol is a polyphenol compound, which has anti-fungal and anti-psoriatic properties. Pyrogallol is a reductant that is able to generate free radicals, in particular superoxide anions. Pyrogallol is a polyphenol compound, which has anti-fungal and anti-psoriatic properties. Pyrogallol is a reductant that is able to generate free radicals, in particular superoxide anions.

Milrinone

C12H9N3O (211.0746)

Milrinone is a member of the class of bipyridines that is 2-pyridone which is substituted at positions 3, 5, and 6 by cyano, pyrid-4-yl, and methyl groups, respectively. It is used (particularly intravenously, as the lactate) for the short-term management of severe heart failure. It has a role as an EC 3.1.4.17 (3,5-cyclic-nucleotide phosphodiesterase) inhibitor, a platelet aggregation inhibitor, a vasodilator agent and a cardiotonic drug. It is a pyridone, a nitrile and a member of bipyridines. Heart failure is a multifactorial condition that affects roughly 1-2\\% of the adult population. Often the result of long-term myocardial ischemia, cardiomyopathy, or other cardiac insults, heart failure results from an inability of the heart to perfuse peripheral tissues with sufficient oxygen and metabolites, resulting in complex systemic pathologies. Heart failure is underpinned by numerous physiological changes, including alteration in β-adrenergic signalling and cyclic adenosine monophosphate (cAMP) production, which affects the hearts contractile function and cardiac output. Milrinone is a second-generation bipyridine phosphodiesterase (PDE) inhibitor created through chemical modification of [amrinone]. As a PDE-III inhibitor, milrinone results in increased cAMP levels and improves cardiac function and peripheral vasodilation in acute decongested heart failure. Milrinone was originally synthesized at the Sterling Winthrop Research Institute in the 1980s. It was approved by the FDA on December 31, 1987, and was marketed under the trademark PRIMACOR® by Sanofi-Aventis US before being discontinued. Milrinone is a Phosphodiesterase 3 Inhibitor. The mechanism of action of milrinone is as a Phosphodiesterase 3 Inhibitor. Milrinone is a cardiovascular bipyridine agent and phosphodiesterase (PDE) III inhibitor, with positive inotropic and vasodilator activities. Upon administration, milrinone selectively inhibits PDE-mediated degradation of cyclic adenosine monophosphate (cAMP) in the heart and vascular muscles, thereby increasing cAMP and activates protein kinase A (PKA). This leads to phosphorylation of calcium ion channels and improve myocardium contractile force. Milrinone also causes vasodilation in arteriolar and venous vascular smooth muscle. A positive inotropic cardiotonic agent with vasodilator properties. It inhibits cAMP phosphodiesterase type 3 activity in myocardium and vascular smooth muscle. Milrinone is a derivative of amrinone and has 20-30 times the inotropic potency of amrinone. See also: Milrinone Lactate (active moiety of). Milrinone is only found in individuals that have used or taken this drug. It is a positive inotropic cardiotonic agent with vasodilator properties. Milrinone inhibits erythrocyte phosphodiesterase, resulting in an increase in erythrocyte cAMP activity. Subsequently, the erythrocyte membrane becomes more resistant to deformity. Along with erythrocyte activity, Milrinone also decreases blood viscosity by reducing plasma fibrinogen concentrations and increasing fibrinolytic activity. It also inhibits cAMP phosphodiesterase activity in myocardium and vascular smooth muscle. Milrinone is a derivative of amrinone and has 20-30 times the ionotropic potency of amrinone. [PubChem] C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CE - Phosphodiesterase inhibitors D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors > D058987 - Phosphodiesterase 3 Inhibitors C78274 - Agent Affecting Cardiovascular System > C78322 - Cardiotonic Agent D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents C471 - Enzyme Inhibitor > C744 - Phosphodiesterase Inhibitor D020011 - Protective Agents > D002316 - Cardiotonic Agents KEIO_ID M037; [MS2] KO009062 KEIO_ID M037

Pectolinarigenin

C17H14O6 (314.079)

Pectolinarigenin is a dimethoxyflavone that is the 6,4-dimethyl ether derivative of scutellarein. It has a role as a plant metabolite. It is a dimethoxyflavone and a dihydroxyflavone. It is functionally related to a scutellarein. Pectolinarigenin is a natural product found in Eupatorium cannabinum, Chromolaena odorata, and other organisms with data available. Pectolinarigenin is a dual inhibitor of COX-2/5-LOX. Anti-inflammatory activity[1]. Pectolinarigenin has potent inhibitory activities on melanogenesis[2]. Pectolinarigenin is a dual inhibitor of COX-2/5-LOX. Anti-inflammatory activity[1]. Pectolinarigenin has potent inhibitory activities on melanogenesis[2]. Pectolinarigenin is a dual inhibitor of COX-2/5-LOX. Anti-inflammatory activity[1]. Pectolinarigenin has potent inhibitory activities on melanogenesis[2].

Forskolin

C22H34O7 (410.2304)

Forskolin is a labdane diterpenoid isolated from the Indian Coleus plant. It has a role as a plant metabolite, an anti-HIV agent, a protein kinase A agonist, an adenylate cyclase agonist, an antihypertensive agent and a platelet aggregation inhibitor. It is a labdane diterpenoid, an acetate ester, an organic heterotricyclic compound, a triol, a cyclic ketone and a tertiary alpha-hydroxy ketone. Potent activator of the adenylate cyclase system and the biosynthesis of cyclic AMP. From the plant Coleus forskohlii. Has antihypertensive, positive inotropic, platelet aggregation inhibitory, and smooth muscle relaxant activities; also lowers intraocular pressure and promotes release of hormones from the pituitary gland. Forskolin is a natural product found in Plectranthus, Plectranthus barbatus, and Apis cerana with data available. Potent activator of the adenylate cyclase system and the biosynthesis of cyclic AMP. From the plant Coleus forskohlii. Has antihypertensive, positive ionotropic, platelet aggregation inhibitory, and smooth muscle relaxant activities; also lowers intraocular pressure and promotes release of hormones from the pituitary gland. Potent activator of the adenylate cyclase system and the biosynthesis of cyclic AMP. From the plant Coleus forskohlii. Has antihypertensive, positive inotropic, platelet aggregation inhibitory, and smooth muscle relaxant activities; also lowers intraocular pressure and promotes release of hormones from the pituitary gland. D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents A labdane diterpenoid isolated from the Indian Coleus plant. D020011 - Protective Agents > D002316 - Cardiotonic Agents C78274 - Agent Affecting Cardiovascular System D007155 - Immunologic Factors CONFIDENCE standard compound; INTERNAL_ID 408; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4753; ORIGINAL_PRECURSOR_SCAN_NO 4752 CONFIDENCE standard compound; INTERNAL_ID 408; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4747; ORIGINAL_PRECURSOR_SCAN_NO 4745 CONFIDENCE standard compound; INTERNAL_ID 408; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4785; ORIGINAL_PRECURSOR_SCAN_NO 4783 CONFIDENCE standard compound; INTERNAL_ID 408; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4767; ORIGINAL_PRECURSOR_SCAN_NO 4766 CONFIDENCE standard compound; INTERNAL_ID 408; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4849; ORIGINAL_PRECURSOR_SCAN_NO 4847 CONFIDENCE standard compound; INTERNAL_ID 408; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4753; ORIGINAL_PRECURSOR_SCAN_NO 4748 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.202 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.164 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.188 [Raw Data] CB247_Forskolin_neg_30eV_000046.txt [Raw Data] CB247_Forskolin_neg_40eV_000046.txt [Raw Data] CB247_Forskolin_neg_10eV_000046.txt [Raw Data] CB247_Forskolin_neg_20eV_000046.txt Forskolin (Coleonol) is a potent adenylate cyclase activator with an IC50 of 41 nM and an EC50 of 0.5 μM for type I adenylyl cyclase[1]. Forskolin is also an inducer of intracellular cAMP formation[2]. Forskolin induces differentiation of various cell types and activates pregnane X receptor (PXR) and FXR[3]. Forskolin exerts a inotropic effect on the heart, and has platelet antiaggregatory and antihypertensive actions. Forskolin also induces autophagy[4][5].

DL-Mannitol

C6H14O6 (182.079)

D-mannitol appears as odorless white crystalline powder or free-flowing granules. Sweet taste. (NTP, 1992) D-mannitol is the D-enantiomer of mannitol. It has a role as an osmotic diuretic, a sweetening agent, an antiglaucoma drug, a metabolite, an allergen, a hapten, a food bulking agent, a food anticaking agent, a food humectant, a food stabiliser, a food thickening agent, an Escherichia coli metabolite and a member of compatible osmolytes. Mannitol is an osmotic diuretic that is metabolically inert in humans and occurs naturally, as a sugar or sugar alcohol, in fruits and vegetables. Mannitol elevates blood plasma osmolality, resulting in enhanced flow of water from tissues, including the brain and cerebrospinal fluid, into interstitial fluid and plasma. As a result, cerebral edema, elevated intracranial pressure, and cerebrospinal fluid volume and pressure may be reduced. Mannitol may also be used for the promotion of diuresis before irreversible renal failure becomes established; the promotion of urinary excretion of toxic substances; as an Antiglaucoma agent; and as a renal function diagnostic aid. On October 30, 2020, mannitol was approved by the FDA as add-on maintenance therapy for the control of pulmonary symptoms associated with cystic fibrosis in adult patients and is currently marketed for this indication under the name BRONCHITOL® by Chiesi USA Inc. Mannitol is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Mannitol is an Osmotic Diuretic. The mechanism of action of mannitol is as an Osmotic Activity. The physiologic effect of mannitol is by means of Increased Diuresis. Mannitol is a natural product found in Pavetta indica, Scoparia dulcis, and other organisms with data available. Mannitol is a naturally occurring alcohol found in fruits and vegetables and used as an osmotic diuretic. Mannitol is freely filtered by the glomerulus and poorly reabsorbed from the renal tubule, thereby causing an increase in osmolarity of the glomerular filtrate. An increase in osmolarity limits tubular reabsorption of water and inhibits the renal tubular reabsorption of sodium, chloride, and other solutes, thereby promoting diuresis. In addition, mannitol elevates blood plasma osmolarity, resulting in enhanced flow of water from tissues into interstitial fluid and plasma. D-mannitol is a metabolite found in or produced by Saccharomyces cerevisiae. A diuretic and renal diagnostic aid related to sorbitol. It has little significant energy value as it is largely eliminated from the body before any metabolism can take place. It can be used to treat oliguria associated with kidney failure or other manifestations of inadequate renal function and has been used for determination of glomerular filtration rate. Mannitol is also commonly used as a research tool in cell biological studies, usually to control osmolarity. See also: Mannitol; sorbitol (component of); Mannitol; menthol (component of). Mannitol, or hexan-1,2,3,4,5,6-hexol (C6H8(OH)6), is an alcohol and a sugar (sugar alcohol), or a polyol, it is a stereoisomer of sorbitol and is similar to the C5 xylitol. The structure of mannitol is made of a straight chain of six carbon atoms, each of which is substituted with a hydroxyl group. Mannitol is one of the most abundant energy and carbon storage molecules in nature, it is produced by a wide range of organisms such as bacteria, fungi and plants (PMID: 19578847). In medicine, mannitol is used as a diuretic and renal diagnostic aid. Mannitol has little significant energy value as it is largely eliminated from the body before any metabolism can take place. It can be used to treat oliguria associated with kidney failure or other manifestations of inadequate renal function and has been used for determination of glomerular filtration rate. Mannitol is also commonly used as a research tool in cell biological studies, usually to control osmolarity. Mannitol has a tendency to lose a hydrogen ion in aqueous solutions, which causes the solution to become acidic. For this, it is not uncommon to add a weak base, such as sodium bicarbonate, to the solution to adjust its pH. Mannitol is a non-permeating molecule i.e., it cannot cross biological membranes. Mannitol is an osmotic diuretic agent and a weak renal vasodilator. Mannitol is found to be associated with cytochrome c oxidase deficiency and ribose-5-phosphate isomerase deficiency, which are inborn errors of metabolism. Mannitol is also a microbial metabolite found in Aspergillus, Candida, Clostridium, Gluconobacter, Lactobacillus, Lactococcus, Leuconostoc, Pseudomonas, Rhodobacteraceae, Saccharomyces, Streptococcus, Torulaspora and Zymomonas (PMID: 15240312; PMID: 29480337). Mannitol. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=85085-15-0 (retrieved 2024-07-01) (CAS RN: 69-65-8). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). DL-Mannitol is obtained by combining D-mannitol with a sample of Lmannitol obtained by reduction of L-mannono-1, Clactone[1]. DL-Mannitol is obtained by combining D-mannitol with a sample of Lmannitol obtained by reduction of L-mannono-1, Clactone[1]. D-Mannitol (Mannitol) is an oral, resistant sugar widely used in the food and pharmaceutical industries to promote the absorption and retention of calcium and magnesium through cecal fermentation, while acting as a osmotic diuretic to reduce tissue edema. D-Mannitol can enhance brown fat formation, improve insulin effect, reduce blood sugar levels, And through the start the β3-adrenergic receptor (β3-AR), PGC1α and PKA induced by means of white fat cells into brown fat cells[1][2][3][4][5][6][7]. D-Mannitol is an osmotic diuretic with weak renal vasodilatory activity. D-Mannitol (Mannitol) is an oral, resistant sugar widely used in the food and pharmaceutical industries to promote the absorption and retention of calcium and magnesium through cecal fermentation, while acting as a osmotic diuretic to reduce tissue edema. D-Mannitol can enhance brown fat formation, improve insulin effect, reduce blood sugar levels, And through the start the β3-adrenergic receptor (β3-AR), PGC1α and PKA induced by means of white fat cells into brown fat cells[1][2][3][4][5][6][7]. D-Mannitol is an osmotic diuretic with weak renal vasodilatory activity.

Menthol

C10H20O (156.1514)

D,l-menthol is a white crystalline solid with a peppermint odor and taste. (NTP, 1992) (-)-menthol is a p-menthan-3-ol which has (1R,2S,5R)-stereochemistry. It is the most common naturally occurring enantiomer. It has a role as an antipruritic drug, an antitussive and an antispasmodic drug. It is an enantiomer of a (+)-menthol. Menthol is a covalent organic compound made synthetically or obtained from peppermint or other mint oils. Forming clear or white waxy, crystalline substance, menthol is typically solid at room temperature. (-)-Menthol is the naturally-occurring and main form of menthol, and is assigned the (1R,2S,5R) configuration. Menthol mediates anesthetic properties and anti-irritating properties locally, thus it is widely used to relieve minor throat irritations. l-Menthol is a natural product found in Punica granatum, Mentha arvensis, and other organisms with data available. Levomenthol is a levo isomer of menthol, an organic compound made synthetically or obtained from peppermint or mint oils with flavoring and local anesthetic properties. When added to pharmaceuticals and foods, menthol functions as a fortifier for peppermint flavors. It also has a counterirritant effect on skin and mucous membranes, thereby producing a local analgesic or anesthetic effect. Menthol is an alcohol produced from mint oils or prepared synthetically. Menthol is a covalent organic compound made synthetically or obtained from peppermint or other mint oils. It is a waxy, crystalline substance, clear or white in color, which is solid at room temperature and melts slightly above. The main form of menthol occurring in nature is (-)-menthol, which is assigned the (1R,2S,5R) configuration. Menthol has local anesthetic and counterirritant qualities, and it is widely used to relieve minor throat irritation. Menthol is an alcohol produced from mint oils or prepared synthetically. Menthol is a covalent organic compound made synthetically or obtained from peppermint or other mint oils. It is a waxy, crystalline substance, clear or white in color, which is solid at room temperature and melts slightly above. The main form of menthol occurring in nature is (-)-menthol, which is assigned the (1R,2S,5R) configuration. Menthol has local anesthetic and counterirritant qualities, and it is widely used to relieve minor throat irritation. Present in large amts. in peppermint oil (Mentha piperita), also in other Mentha subspecies. It is used in confectionery and perfumery. Flavouring agent A p-menthan-3-ol which has (1R,2S,5R)-stereochemistry. It is the most common naturally occurring enantiomer. C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent D003879 - Dermatologic Agents > D000982 - Antipruritics (-)-Menthol is a key component of peppermint oil that binds and activates transient receptor potential melastatin 8 (TRPM8), a Ca2+-permeable nonselective cation channel, to increase [Ca2+]i[1]. Antitumor activity[1]. (-)-Menthol is a key component of peppermint oil that binds and activates transient receptor potential melastatin 8 (TRPM8), a Ca2+-permeable nonselective cation channel, to increase [Ca2+]i[1]. Antitumor activity[1]. (-)-Menthol is a key component of peppermint oil that binds and activates transient receptor potential melastatin 8 (TRPM8), a Ca2+-permeable nonselective cation channel, to increase [Ca2+]i[1]. Antitumor activity[1]. (-)-Menthol is a key component of peppermint oil that binds and activates transient receptor potential melastatin 8 (TRPM8), a Ca2+-permeable nonselective cation channel, to increase [Ca2+]i[1]. Antitumor activity[1]. DL-Menthol is a relative configuration of (-)-Menthol. DL-Menthol relates to the activation of GABAA receptor[1]. DL-Menthol is a relative configuration of (-)-Menthol. DL-Menthol relates to the activation of GABAA receptor[1]. DL-Menthol is a relative configuration of (-)-Menthol. DL-Menthol relates to the activation of GABAA receptor[1]. Menthol is a natural analgesic compound. Menthol could cause a feeling of coolness due to stimulation of ‘cold’ receptors by inhibiting Ca++ currents of neuronal membranes[1]. Menthol is a natural analgesic compound. Menthol could cause a feeling of coolness due to stimulation of ‘cold’ receptors by inhibiting Ca++ currents of neuronal membranes[1].

Friedelin

C30H50O (426.3861)

Friedelin is a pentacyclic triterpenoid that is perhydropicene which is substituted by an oxo group at position 3 and by methyl groups at the 4, 4a, 6b, 8a, 11, 11, 12b, and 14a-positions (the 4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS-enantiomer). It is the major triterpenoid constituent of cork. It has a role as an anti-inflammatory drug, a non-narcotic analgesic, an antipyretic and a plant metabolite. It is a pentacyclic triterpenoid and a cyclic terpene ketone. Friedelin is a natural product found in Diospyros eriantha, Salacia chinensis, and other organisms with data available. A pentacyclic triterpenoid that is perhydropicene which is substituted by an oxo group at position 3 and by methyl groups at the 4, 4a, 6b, 8a, 11, 11, 12b, and 14a-positions (the 4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS-enantiomer). It is the major triterpenoid constituent of cork. Friedelin is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Friedelin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Friedelin can be found in a number of food items such as pomegranate, sugar apple, apple, and mammee apple, which makes friedelin a potential biomarker for the consumption of these food products. Friedelin is a triterpenoid chemical compound found in Azima tetracantha, Orostachys japonica, and Quercus stenophylla. Friedelin is also found in the roots of the Cannabis plant .

6'-O-p-Coumaroyltrifolin

C30H26O13 (594.1373)

Kaempferol 3-(6-p-coumaroylgalactoside) is a member of the class of compounds known as flavonoid 3-o-p-coumaroyl glycosides. Flavonoid 3-o-p-coumaroyl glycosides are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Kaempferol 3-(6-p-coumaroylgalactoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Within the cell, kaempferol 3-(6-p-coumaroylgalactoside) is primarily located in the membrane (predicted from logP). Tribuloside is a glycosyloxyflavone that is kaempferol attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone, a cinnamate ester, a trihydroxyflavone and a monosaccharide derivative. It is functionally related to a kaempferol and a trans-4-coumaric acid. Tiliroside is a natural product found in Phlomoides spectabilis, Anaphalis contorta, and other organisms with data available. 6-O-p-Coumaroyltrifolin is a constituent of Pinus sylvestris (Scotch pine). Tiliroside, a glycosidic flavonoid, possesses anti-diabetic activities. Tiliroside is a noncompetitive inhibitor of α-amylase with a Ki value of 84.2? μM. Tiliroside inhibits carbohydrate digestion and glucose absorption in the gastrointestinal tract[1]. Tiliroside, a glycosidic flavonoid, possesses anti-diabetic activities. Tiliroside is a noncompetitive inhibitor of α-amylase with a Ki value of 84.2? μM. Tiliroside inhibits carbohydrate digestion and glucose absorption in the gastrointestinal tract[1]. Tribuloside is a flavonoid that can be isolated from Tribulus terrestris L[1]. Tribuloside exhibits anti-mycobacterial activity against the non-pathogenic Mycobacterium species with a minimum inhibitory concentration (MIC) of 5.0 mg/mL. Tribuloside has 1,1-diphenyl-2-picrylhydrazyl radical scavenging activity[2]. Tribuloside is a flavonoid that can be isolated from Tribulus terrestris L[1]. Tribuloside exhibits anti-mycobacterial activity against the non-pathogenic Mycobacterium species with a minimum inhibitory concentration (MIC) of 5.0 mg/mL. Tribuloside has 1,1-diphenyl-2-picrylhydrazyl radical scavenging activity[2].

Sanggenon C

C40H36O12 (708.2207)

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].

(+)-Fargesin

C21H22O6 (370.1416)

Fargesin is a lignan. Planinin is a natural product found in Piper mullesua and Magnolia coco with data available. Constituent of Artemisia absinthium (wormwood). (+)-Fargesin is found in alcoholic beverages and herbs and spices. (+)-Spinescin is found in herbs and spices. (+)-Spinescin is a constituent of sassafras root. Fargesin is a bioactive neolignan isolated from magnolia plants, with antihypertensive and anti-inflammatory effects[1][2][3]. Fargesin is a bioactive neolignan isolated from magnolia plants, with antihypertensive and anti-inflammatory effects[1][2][3].

Desglucocheirotoxin

C29H42O10 (550.2778)

Convallatoxin is a cardenolide glycoside that consists of strophanthidin having a 6-deoxy-alpha-L-mannopyranosyl (L-rhamnosyl) group attached at position 3. It has a role as a vasodilator agent and a metabolite. It is an alpha-L-rhamnoside, a 19-oxo steroid, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid, a steroid lactone and a steroid aldehyde. It is functionally related to a strophanthidin. Convallatoxin is a natural product found in Crossosoma bigelovii, Convallaria keiskei, and other organisms with data available. Convallatoxin is a glycoside extracted from Convallaria majalis. Convallatoxin is also isolated from the trunk bark of Antiaris toxicaria (A15340). Convallatoxin is a constituent of Convallaria majalis. Convallaria majalis has been designated unsafe for inclusion in foods etc. by USA FDA Constituent of Convallaria majalis. Convallaria majalis has been designated unsafe for inclusion in foods etc. by USA FDA. D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D013328 - Strophanthins D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents Convallatoxin is a cardiac glycoside isolated from Adonis amurensis Regel et Radde. Convallatoxin ameliorates colitic inflammation via activation of PPARγ and suppression of NF-κB. Convallatoxin is a P-glycoprotein (P-gp) substrate and recognized Val982 as an important amino acid involved in its transport. Convallatoxin is an enhancer of ligand-induced MOR endocytosis with high potency and efficacy. Anti-inflammatory and anti-proliferative properties[1][2][3]. Convallatoxin is a cardiac glycoside isolated from Adonis amurensis Regel et Radde. Convallatoxin ameliorates colitic inflammation via activation of PPARγ and suppression of NF-κB. Convallatoxin is a P-glycoprotein (P-gp) substrate and recognized Val982 as an important amino acid involved in its transport. Convallatoxin is an enhancer of ligand-induced MOR endocytosis with high potency and efficacy. Anti-inflammatory and anti-proliferative properties[1][2][3].

Guanidinosuccinic acid

C5H9N3O4 (175.0593)

Guanidinosuccinic acid (GSA) has been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID:22626821). It is one of the earliest uremic toxins isolated and its toxicity identified. Its metabolic origins show that it arose from the oxidation of argininosuccinic acid (ASA) by free radicals. The stimulus for this oxidation, occurring optimally in the presence of the failed kidney, is the rising level of urea which, through enzyme inhibition, results in a decline in hepatic levels of the semi-essential amino acid, arginine. It is further noted that concentrations of GSA in both serum and urine decline sharply in animals and humans exposed to the essential amino acid, methionine. Uremic patients suffer from a defective ability to generate methyl groups due to anorexia, dietary restrictions and renal protein leakage. This leads to the accumulation of homocysteine, a substance known to produce vascular damage. Even in healthy subjects intake of choline together with methionine is insufficient to satisfy total metabolic requirements for methyl groups. In end-stage renal disease, therefore, protein restriction contributes to the build-up of toxins in uremia. Replacement using specific amino acid mixtures should be directed toward identified deficiencies and adequacy monitored by following serum levels of the related toxins, in this case GSA and homocysteine. (PMID 12701806). Guanidinosuccinic acid (GSA) is one of the earliest uremic toxins isolated and its toxicity identified. Its metabolic origins show that it arose from the oxidation of argininosuccinic acid (ASA) by free radicals. The stimulus for this oxidation, occurring optimally in the presence of the failed kidney, is the rising level of urea which, through enzyme inhibition, results in a decline in hepatic levels of the semi-essential amino acid, arginine. It is further noted that concentrations of GSA in both serum and urine decline sharply in animals and humans exposed to the essential amino acid, methionine. Uremic patients suffer from a defective ability to generate methyl groups due to anorexia, dietary restrictions and renal protein leakage. This leads to the accumulation of homocysteine, a substance known to produce vascular damage. Even in healthy subjects intake of choline together with methionine is insufficient to satisfy total metabolic requirements for methyl groups. In end-stage renal disease, therefore, protein restriction contributes to the build-up of toxins in uremia. Replacement using specific amino acid mixtures should be directed toward identified deficiencies and adequacy monitored by following serum levels of the related toxins, in this case GSA and homocysteine. (PMID 12701806) [HMDB] Guanidinosuccinic acid is a nitrogenous metabolite.

3-Sulfinoalanine

C3H7NO4S (153.0096)

3-Sulfinoalanine or cysteinesulfinic acid is a N-methyl-D-aspartate agonist. It is a product of cysteine dioxygenase or CDO [EC 1.13.11.20]. In humans cysteine catabolism is tightly regulated via regulation of cysteine dioxygenase (CDO) levels in the liver, with the turnover of CDO protein being dramatically decreased when intracellular cysteine levels increase. This occurs in response to changes in the intracellular cysteine concentration via changes in the rate of CDO ubiquitination and degradation. Expressed at high levels in the liver with lower levels in the kidney, brain, and lung, cysteine dioxygenase catalyzes the addition of molecular oxygen to the sulfhydryl group of cysteine, yielding cysteinesulfinic acid. The oxidative catabolism of cysteine to cysteinesulfinate by CDO represents an irreversible loss of cysteine from the free amino acid pool. Once generated, cysteinesulfinate is shuttled into several pathways including hypotaurine/taurine synthesis, sulfite/sulfate production, and the generation of pyruvate. [HMDB] 3-Sulfinoalanine or cysteinesulfinic acid is an N-methyl-D-aspartate agonist. It is a product of cysteine dioxygenase or CDO (EC 1.13.11.20). In humans, cysteine catabolism is tightly regulated via regulation of cysteine dioxygenase (CDO) levels in the liver, with the turnover of CDO protein being dramatically decreased when intracellular cysteine levels increase. This occurs in response to changes in the intracellular cysteine concentration via changes in the rate of CDO ubiquitination and degradation. Expressed at high levels in the liver with lower levels in the kidney, brain, and lung, cysteine dioxygenase catalyzes the addition of molecular oxygen to the sulfhydryl group of cysteine, yielding cysteinesulfinic acid. The oxidative catabolism of cysteine to cysteinesulfinate by CDO represents an irreversible loss of cysteine from the free amino acid pool. Once generated, cysteinesulfinate is shuttled into several pathways including hypotaurine/taurine synthesis, sulfite/sulfate production, and the generation of pyruvate. [Spectral] 3-Sulfino-L-alanine (exact mass = 153.00958) and L-Isoleucine (exact mass = 131.09463) and alpha-D-Glucose 6-phosphate (exact mass = 260.02972) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] 3-Sulfino-L-alanine (exact mass = 153.00958) and alpha-D-Glucose 6-phosphate (exact mass = 260.02972) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] 3-Sulfino-L-alanine (exact mass = 153.00958) and sn-Glycerol 3-phosphate (exact mass = 172.01367) 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 C015 L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1]. L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1].

L-Kynurenine

C10H12N2O3 (208.0848)

Kynurenine is a metabolite of the amino acid tryptophan used in the production of niacin. L-Kynurenine is a central compound of the tryptophan metabolism pathway since it can change into the neuroprotective agent kynurenic acid or to the neurotoxic agent quinolinic acid. The break-up of these endogenous compounds balance can be observable in many disorders such as stroke, epilepsy, multiple sclerosis, and amyotrophic lateral sclerosis. It can also occur in neurodegenerative disorders such as Parkinsons disease, Huntingtons, and Alzheimers disease; and in mental disorders such as schizophrenia and depression. Kynurenine is a metabolite of the amino acid tryptophan used in the production of niacin. [Raw Data] CBA10_Kynurenine_pos_10eV_1-2_01_666.txt [Raw Data] CBA10_Kynurenine_pos_30eV_1-2_01_668.txt [Raw Data] CBA10_Kynurenine_pos_40eV_1-2_01_669.txt [Raw Data] CBA10_Kynurenine_pos_20eV_1-2_01_667.txt [Raw Data] CBA10_Kynurenine_pos_50eV_1-2_01_670.txt L-Kynurenine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=2922-83-0 (retrieved 2024-07-01) (CAS RN: 2922-83-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). 2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid is an endogenous metabolite. L-Kynurenine is a metabolite of the amino acid L-tryptophan. L-Kynurenine is an aryl hydrocarbon receptor agonist.

Salbutamol

C13H21NO3 (239.1521)

Salbutamol is a short-acting, selective beta2-adrenergic receptor agonist used in the treatment of asthma and COPD. It is 29 times more selective for beta2 receptors than beta1 receptors giving it higher specificity for pulmonary beta receptors versus beta1-adrenergic receptors located in the heart. Salbutamol is formulated as a racemic mixture of the R- and S-isomers. The R-isomer has 150 times greater affinity for the beta2-receptor than the S-isomer and the S-isomer has been associated with toxicity. This lead to the development of levalbuterol, the single R-isomer of salbutamol. However, the high cost of levalbuterol compared to salbutamol has deterred wide-spread use of this enantiomerically pure version of the drug. Salbutamol is generally used for acute episodes of bronchospasm caused by bronchial asthma, chronic bronchitis and other chronic bronchopulmonary disorders such as chronic obstructive pulmonary disorder (COPD). It is also used prophylactically for exercise-induced asthma Salbutamol or albuterol is a short-acting beta 2-adrenergic receptor agonist used for the relief of bronchospasm in conditions such as asthma. -- Pubchem [HMDB] R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03C - Adrenergics for systemic use > R03CC - Selective beta-2-adrenoreceptor agonists R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03A - Adrenergics, inhalants > R03AC - Selective beta-2-adrenoreceptor agonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C319 - Bronchodilator C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D012102 - Reproductive Control Agents > D015149 - Tocolytic Agents Same as: D08124 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Salbutamol (Albuterol) is a short-acting beta-2 adrenergic receptor agonist with oral activity. Salbutamol promotes tumorigenesis of gastric cancer cells through the β2-AR/ERK/EMT pathway. Salbutamol is used to study bronchospasms caused by asthma and chronic obstructive pulmonary disease (COPD)[1][2]. Salbutamol (Albuterol) is a short-acting beta-2 adrenergic receptor agonist with oral activity. Salbutamol promotes tumorigenesis of gastric cancer cells through the β2-AR/ERK/EMT pathway. Salbutamol is used to study bronchospasms caused by asthma and chronic obstructive pulmonary disease (COPD)[1][2].

Terbutaline

C12H19NO3 (225.1365)

Terbutaline is only found in individuals that have used or taken this drug. It is a selective beta-2 adrenergic agonist used as a bronchodilator and tocolytic. [PubChem]The pharmacologic effects of terbutaline are at least in part attributable to stimulation through beta-adrenergic receptors of intracellular adenyl cyclase, the enzyme that catalyzes the conversion of adenosine triphosphate (ATP) to cyclic- 3,5- adenosine monophosphate (c-AMP). Increased c-AMP levels are associated with relaxation of bronchial smooth muscle and inhibition of release of mediators of immediate hypersensitivity from cells, especially from mast cells. R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03C - Adrenergics for systemic use > R03CC - Selective beta-2-adrenoreceptor agonists R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03A - Adrenergics, inhalants > R03AC - Selective beta-2-adrenoreceptor agonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C319 - Bronchodilator C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D012102 - Reproductive Control Agents > D015149 - Tocolytic Agents Terbutaline is an orally active β2-adrenergic receptor agonist and an active metabolite of bambuterol[1]. Terbutaline can be used in asthma symptom research[2]. Terbutaline is an orally active β2-adrenergic receptor agonist and an active metabolite of bambuterol[1]. Terbutaline can be used in asthma symptom research[2].

Warfarin

C19H16O4 (308.1049)

Warfarin is an anticoagulant that acts by inhibiting the synthesis of vitamin K-dependent coagulation factors. Warfarin is indicated for the prophylaxis and/or treatment of venous thrombosis and its extension, pulmonary embolism, and atrial fibrillation with embolization. It is also used as an adjunct in the prophylaxis of systemic embolism after myocardial infarction. Warfarin is also used as a rodenticide. B - Blood and blood forming organs > B01 - Antithrombotic agents > B01A - Antithrombotic agents > B01AA - Vitamin k antagonists C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent > C173064 - Vitamin K Antagonist D006401 - Hematologic Agents > D000925 - Anticoagulants > D015110 - 4-Hydroxycoumarins D010575 - Pesticides > D012378 - Rodenticides D016573 - Agrochemicals

Betamethasone

C22H29FO5 (392.1999)

A glucocorticoid given orally, parenterally, by local injection, by inhalation, or applied topically in the management of various disorders in which corticosteroids are indicated. Its lack of mineralocorticoid properties makes betamethasone particularly suitable for treating cerebral edema and congenital adrenal hyperplasia. (From Martindale, The Extra Pharmacopoeia, 30th ed, p724) CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8694; ORIGINAL_PRECURSOR_SCAN_NO 8691 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8605; ORIGINAL_PRECURSOR_SCAN_NO 8603 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8664; ORIGINAL_PRECURSOR_SCAN_NO 8662 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8652; ORIGINAL_PRECURSOR_SCAN_NO 8651 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8702; ORIGINAL_PRECURSOR_SCAN_NO 8699 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8704; ORIGINAL_PRECURSOR_SCAN_NO 8702 A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07E - Intestinal antiinflammatory agents > A07EA - Corticosteroids acting locally H - Systemic hormonal preparations, excl. sex hormones and insulins > H02 - Corticosteroids for systemic use > H02A - Corticosteroids for systemic use, plain > H02AB - Glucocorticoids S - Sensory organs > S01 - Ophthalmologicals > S01C - Antiinflammatory agents and antiinfectives in combination > S01CB - Corticosteroids/antiinfectives/mydriatics in combination D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07X - Corticosteroids, other combinations > D07XC - Corticosteroids, potent, other combinations R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03B - Other drugs for obstructive airway diseases, inhalants > R03BA - Glucocorticoids 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) R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AD - Corticosteroids S - Sensory organs > S03 - Ophthalmological and otological preparations > S03B - Corticosteroids > S03BA - Corticosteroids D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BA - Corticosteroids, plain C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid S - Sensory organs > S02 - Otologicals > S02B - Corticosteroids > S02BA - Corticosteroids D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3242 D000893 - Anti-Inflammatory Agents

pyrazinamide

C5H5N3O (123.0433)

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

Bromadiolone

C30H23BrO4 (526.078)

D006401 - Hematologic Agents > D000925 - Anticoagulants > D015110 - 4-Hydroxycoumarins D010575 - Pesticides > D012378 - Rodenticides D016573 - Agrochemicals CONFIDENCE standard compound; EAWAG_UCHEM_ID 3656

Zoxazolamine

C7H5ClN2O (168.009)

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

Chlorzoxazone

C7H4ClNO2 (168.9931)

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

Acetazolamide

C4H6N4O3S2 (221.9881)

One of the carbonic anhydrase inhibitors that is sometimes effective against absence seizures. It is sometimes useful also as an adjunct in the treatment of tonic-clonic, myoclonic, and atonic seizures, particularly in women whose seizures occur or are exacerbated at specific times in the menstrual cycle. However, its usefulness is transient often because of rapid development of tolerance. Its antiepileptic effect may be due to its inhibitory effect on brain carbonic anhydrase, which leads to an increased transneuronal chloride gradient, increased chloride current, and increased inhibition. (From Smith and Reynard, Textbook of Pharmacology, 1991, p337) S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01EC - Carbonic anhydrase inhibitors D004791 - Enzyme Inhibitors > D002257 - Carbonic Anhydrase Inhibitors D002491 - Central Nervous System Agents > D000927 - Anticonvulsants C471 - Enzyme Inhibitor > C29577 - Carbonic Anhydrase Inhibitor D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic D045283 - Natriuretic Agents > D004232 - Diuretics CONFIDENCE standard compound; EAWAG_UCHEM_ID 3011

Amodiaquine

C20H22ClN3O (355.1451)

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

Beclometasone

C22H29ClO5 (408.1703)

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

Brompheniramine

C16H19BrN2 (318.0732)

Brompheniramine (also known as Bromfed, Bromfenex, and Dimetane) is an antihistamine drug of the propylamine class. It is commonly available over the counter and is indicated for the treatment of the symptoms of the common cold and allergic rhinitis, such as runny nose, itchy eyes, watery eyes, and sneezing. It is a first-generation antihistamine; Brompheniramine (also known as Bromfed, Bromfenex, and Dimetane) is an antihistamine drug of the propylamine class. It is commonly available over the counter and is indicated for the treatment of the symptoms of the common cold and allergic rhinitis, such as runny nose, itchy eyes, watery eyes, and sneezing. It is a first-generation antihistamine. -- Wikipedia; Histamine H1 antagonist used in treatment of allergies, rhinitis, and urticaria. [HMDB] Brompheniramine (also known as Bromfed, Bromfenex, and Dimetane) is an antihistamine drug of the propylamine class. It is commonly available over the counter and is indicated for the treatment of the symptoms of the common cold and allergic rhinitis, such as runny nose, itchy eyes, watery eyes, and sneezing. It is a first-generation antihistamine; Brompheniramine (also known as Bromfed, Bromfenex, and Dimetane) is an antihistamine drug of the propylamine class. It is commonly available over the counter and is indicated for the treatment of the symptoms of the common cold and allergic rhinitis, such as runny nose, itchy eyes, watery eyes, and sneezing. It is a first-generation antihistamine. -- Wikipedia; Histamine H1 antagonist used in treatment of allergies, rhinitis, and urticaria. R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AB - Substituted alkylamines D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D018926 - Anti-Allergic Agents

Emetine

C29H40N2O4 (480.2988)

A pyridoisoquinoline comprising emetam having methoxy substituents at the 6-, 7-, 10- and 11-positions. It is an antiprotozoal agent and emetic. It inhibits SARS-CoV2, Zika and Ebola virus replication and displays antimalarial, antineoplastic and antiamoebic properties. P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01A - Agents against amoebiasis and other protozoal diseases D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors D005765 - Gastrointestinal Agents > D002400 - Cathartics D005765 - Gastrointestinal Agents > D004639 - Emetics D002491 - Central Nervous System Agents Origin: Plant; Formula(Parent): C29H40N2O4; Bottle Name:Emetine dihydrochloride; PRIME Parent Name:Emetine; PRIME in-house No.:V0282; SubCategory_DNP: Isoquinoline alkaloids, Emetine alkaloids Annotation level-1 Acquisition and generation of the data is financially supported by the Max-Planck-Society IPB_RECORD: 2501; CONFIDENCE confident structure

Fludrocortisone

C21H29FO5 (380.1999)

Fludrocortisone is only found in individuals that have used or taken this drug. It is a synthetic mineralocorticoid with anti-inflammatory activity. [PubChem]Fludrocortisone binds the mineralocorticoid receptor (aldosterone receptor). This binding (or activation of the mineralocorticoid receptor by fludrocortisone) in turn causes an increase in ion and water transport and thus raises extracellular fluid volume and blood pressure and lowers potassium levels. H - Systemic hormonal preparations, excl. sex hormones and insulins > H02 - Corticosteroids for systemic use > H02A - Corticosteroids for systemic use, plain > H02AA - Mineralocorticoids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents

Thiamcol

C12H15Cl2NO5S (355.0048)

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

Formoterol

C19H24N2O4 (344.1736)

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

Salmeterol

C25H37NO4 (415.2722)

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

Mefloquine

C17H16F6N2O (378.1167)

Mefloquine is only found in individuals that have used or taken this drug. It is a phospholipid-interacting antimalarial drug (antimalarials). It is very effective against plasmodium falciparum with very few side effects. [PubChem]Mefloquine has been found to produce swelling of the Plasmodium falciparum food vacuoles. It may act by forming toxic complexes with free heme that damage membranes and interact with other plasmodial components. P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01B - Antimalarials > P01BC - Methanolquinolines D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials COVID info from clinicaltrials, clinicaltrial Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Propyl gallate

C10H12O5 (212.0685)

Propyl gallate is found in corn. Propyl gallate is an antioxidant used in foods especially animal fats and vegetable oils. Synergistic with other antioxidants such as Butylated hydroxyanisole DNB28-K and 2,6-Di-tert-butyl-4-methylphenol HCH42-H. Especially effective with polyunsaturated fats. Indirect food additive arising from paper or board packaging, adhesives and food contact polymers Propyl gallate is an anti-oxidant. It protects against oxidation by hydrogen peroxide and oxygen free radicals, in a catalytic manner similar to superoxide dismutase. Propyl gallate, or propyl 3,4,5-trihydroxybenzoate is an ester formed by the condensation of gallic acid and propanol. It is an antioxidant added to foods containing oils and fats to prevent oxidation.[citation needed] As a food additive, it is used under the E number E310 Antioxidant used in foods especies animal fats and vegetable oils. Synergistic with other antioxidants such as Butylated hydroxyanisole DNB28-K and 2,6-Di-tert-butyl-4-methylphenol HCH42-H. Especies effective with polyunsaturated fats. Indirect food additive arising from paper or board packaging, adhesives and food contact polymers D020011 - Protective Agents > D000975 - Antioxidants Propyl gallate is a common food antioxidant. Propyl gallate can inhibit the production of acrolein, glyoxal and methylglyoxal[1][2]. Propyl gallate is a common food antioxidant. Propyl gallate can inhibit the production of acrolein, glyoxal and methylglyoxal[1][2].

4,4'-Diphenylmethane diisocyanate

C15H10N2O2 (250.0742)

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

Oseltamivir

C16H28N2O4 (312.2049)

Oseltamivir is only found in individuals that have used or taken this drug. It is an acetamido cyclohexene that is a structural homolog of sialic acid and inhibits neuraminidase. [PubChem]Oseltamivir is an ethyl ester prodrug requiring ester hydrolysis for conversion to the active form, oseltamivir carboxylate. The proposed mechanism of action of oseltamivir is inhibition of influenza virus neuraminidase with the possibility of alteration of virus particle aggregation and release. J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AH - Neuraminidase inhibitors COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000890 - Anti-Infective Agents > D000998 - Antiviral Agents C254 - Anti-Infective Agent > C281 - Antiviral Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 658 CONFIDENCE standard compound; INTERNAL_ID 2068 D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Clotrimazole

C22H17ClN2 (344.108)

Clotrimazole is an imidazole derivative with a broad spectrum of antimycotic activity. It inhibits biosynthesis of the sterol ergostol, an important component of fungal cell membranes. Its action leads to increased membrane permeability and apparent disruption of enzyme systems bound to the membrane. -- Pubchem; There is the potential for drug interactions with Clotrimazole if taken orally, as it is a potent, specific inhibitor of cytochrome P450 oxidase enzymes and so may alter the metabolism of other drugs.; Clotrimazole is an antifungal medication commonly used in the treatment of fungal infections of both humans and animals such as vaginal yeast infections and ringworm. -- Wikipedia; An imidazole derivative with a broad spectrum of antimycotic activity. It inhibits biosynthesis of the sterol ergostol, an important component of fungal cell membranes. Its action leads to increased membrane permeability and apparent disruption of enzyme systems bound to the membrane.; Clotrimazole is a potent, specific inhibitor of cytochrome P450 oxidase enzymes. Hence, it may alter the metabolism of other drugs particularly if taken orally. -- Wikipedia; Clotrimazole is an antifungal medication commonly used in the treatment of fungal infections of both humans and animals such as vaginal yeast infections and ringworm. It also used to treat athletes foot and jock itch. [HMDB] Clotrimazole is an imidazole derivative with a broad spectrum of antimycotic activity. It inhibits biosynthesis of the sterol ergostol, an important component of fungal cell membranes. Its action leads to increased membrane permeability and apparent disruption of enzyme systems bound to the membrane. -- Pubchem; There is the potential for drug interactions with Clotrimazole if taken orally, as it is a potent, specific inhibitor of cytochrome P450 oxidase enzymes and so may alter the metabolism of other drugs. Clotrimazole is an antifungal medication commonly used in the treatment of fungal infections of both humans and animals such as vaginal yeast infections and ringworm. -- Wikipedia; An imidazole derivative with a broad spectrum of antimycotic activity. It inhibits biosynthesis of the sterol ergostol, an important component of fungal cell membranes. Its action leads to increased membrane permeability and apparent disruption of enzyme systems bound to the membrane. Clotrimazole is a potent, specific inhibitor of cytochrome P450 oxidase enzymes. Hence, it may alter the metabolism of other drugs particularly if taken orally. -- Wikipedia; Clotrimazole is an antifungal medication commonly used in the treatment of fungal infections of both humans and animals such as vaginal yeast infections and ringworm. It also used to treat athletes foot and jock itch. G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids > G01AF - Imidazole derivatives A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations > A01AB - Antiinfectives and antiseptics for local oral treatment D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use > D01AC - Imidazole and triazole derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D065088 - Steroid Synthesis Inhibitors D004791 - Enzyme Inhibitors > D065088 - Steroid Synthesis Inhibitors > D058888 - 14-alpha Demethylase Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent

Fludrocortisone acetate

C23H31O6F (422.2105)

C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials CONFIDENCE standard compound; INTERNAL_ID 2101 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

nystatin

C47H75NO17 (925.5035)

A polyene macrolide antibiotic; part of the nystatin complex produced by several Streptomyces species. It is an antifungal antibiotic used for the treatment of topical fungal infections caused by a broad spectrum of fungal pathogens comprising yeast-like and filamentous species. 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 > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07A - Intestinal antiinfectives > A07AA - Antibiotics D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use > D01AA - Antibiotics D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent D049990 - Membrane Transport Modulators D007476 - Ionophores A polyene macrolide antibiotic; part of the nystatin complex produced by several Streptococcus species. The keto-form of nystatin A1. CONFIDENCE standard compound; EAWAG_UCHEM_ID 3140

Microcystin RR

C49H75N13O12 (1037.5658)

A microcystin consisting of D-alanyl, L-arginyl, (3S)-3-methyl-D-beta-aspartyl, L-arginyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. D009676 - Noxae > D002273 - Carcinogens > D052998 - Microcystins D009676 - Noxae > D011042 - Poisons > D008387 - Marine Toxins CONFIDENCE standard compound; EAWAG_UCHEM_ID 3250 CONFIDENCE standard compound; UCHEM_ID 3250; NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk); EQ cyanopeptide spectra replaced with more comprehensive acquisition. CONFIDENCE standard compound; UCHEM_ID 3250; NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

microcystin yr

C52H72N10O13 (1044.528)

CONFIDENCE standard compound; UCHEM_ID 3251; NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk); EQ cyanopeptide spectra replaced with more comprehensive acquisition. CONFIDENCE standard compound; UCHEM_ID 3251; NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk) D009676 - Noxae > D002273 - Carcinogens > D052998 - Microcystins

Moxifloxacin

C21H24FN3O4 (401.1751)

Moxifloxacin is only found in individuals that have used or taken this drug. It is a synthetic fluoroquinolone antibiotic agent. Bayer AG developed the drug (initially called BAY 12-8039) and it is marketed worldwide (as the hydrochloride) under the brand name Avelox (in some countries also Avalox) for oral treatment.The bactericidal action of moxifloxacin results from inhibition of the enzymes topoisomerase II (DNA gyrase) and topoisomerase IV. DNA gyrase is an essential enzyme that is involved in the replication, transcription and repair of bacterial DNA. Topoisomerase IV is an enzyme known to play a key role in the partitioning of the chromosomal DNA during bacterial cell division. 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 COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Phosphocreatine

C4H10N3O5P (211.0358)

Phosphocreatine, also known as creatine phosphate (CP) or PCr (Pcr), is a phosphorylated creatine molecule that serves as a rapidly mobilizable reserve of high-energy phosphates in skeletal muscle, myocardium and the brain to recycle adenosine triphosphate, the energy currency of the cell. Phosphocreatine undergoes irreversible cyclization and dehydration to form creatinine at a fractional rate of 0.026 per day, thus forming approximately 2 g creatinine/day in an adult male. This is the amount of creatine that must be provided either from dietary sources or by endogenous synthesis to maintain the body pool of (creatine and) phosphocreatine. Creatine is an amino acid that plays a vital role as phosphocreatine in regenerating adenosine triphosphate in skeletal muscle to energize muscle contraction. Creatine is phosphorylated to phosphocreatine in muscle in a reaction that is catalyzed by the enzyme creatine kinase. This enzyme is in highest concentration in muscle and nerve. Oral administration increases muscle stores. During the past decade, creatine has assumed prominence as an ergogenic (and legal) aid for professional and elite athletes. Most (~ 95\\%) of the total body creatine-phosphocreatine pool is in muscle (more in skeletal muscle than in smooth muscle) and amounts to 120 g (or 925 mmol) in a 70 kg adult male. Approximately 60-67\\% of the content in resting muscle is in the phosphorylated form. This generates enough ATP at the myofibrillar apparatus to power about 4 seconds of muscle contraction in exercise. Phosphocreatine reacts with ADP to yield ATP and creatine; the reversible reaction is catalyzed by creatine kinase. phosphocreatine is the chief store of high-energy phosphates in muscle. Thus, this reaction, which permits the rephosphorylation of ADP to ATP, is the immediate source of energy in muscle contraction. During rest, metabolic processes regenerate phosphocreatine stores. In normal muscle, ATP that is broken down to ADP is immediately rephosphorylated to ATP. Thus, phosphocreatine serves as a reservoir of ATP-synthesizing potential. phosphocreatine is the only fuel available to precipitously regenerate ATP during episodes of rapid fluctuations in demand. The availability of phosphocreatine likely limits muscle performance during brief, high-power exercise, i.e., maximal exercise of short duration. With near maximal isometric contraction, the rate of utilization of phosphocreatine declines after 1-2 seconds of contraction, prior to the glycolysis peak at approximately 3 seconds (PMID:10079702). Phosphocreatine undergoes irreversible cyclization and dehydration to form creatinine at a fractional rate of 0.026 per day, thus forming approximately 2 g creatinine/day in an adult male. This is the amount of creatine that must be provided either from dietary sources or by endogenous synthesis to maintain the body pool of (creatine and) phosphocreatine. Creatine is an amino acid that plays a vital role as phosphocreatine in regenerating adenosine triphosphate in skeletal muscle to energize muscle contraction. Creatine is phosphorylated to phosphocreatine in muscle in a reaction that is catalyzed by the enzyme creatine kinase. This enzyme is in highest concentration in muscle and nerve. Oral administration increases muscle stores. During the past decade, creatine has assumed prominence as an ergogenic (and legal) aid for professional and elite athletes. Most (~ 95\\%) of the total body creatine-phosphocreatine pool is in muscle (more in skeletal muscle than in smooth muscle) and amounts to 120 g (or 925 mmol) in a 70 kg adult male. Approximately 60-67\\% of the content in resting muscle is in the phosphorylated form. This generates enough ATP at the myofibrillar apparatus to power about 4 seconds of muscle contraction in exercise. Phosphocreatine reacts with ADP to yield ATP and creatine; the reversible reaction is catalyzed by creatine kinase. phosphocreatine is the chief store of high-energy phosphates in muscle. Thus, this reaction, which permits the rephosphorylation of ADP to ATP, is the immediate source of energy in muscle contraction. During rest, metabolic processes regenerate phosphocreatine stores. In normal muscle, ATP that is broken down to ADP is immediately rephosphorylated to ATP. Thus, phosphocreatine serves as a reservoir of ATP-synthesizing potential. phosphocreatine is the only fuel available to precipitously regenerate ATP during episodes of rapid fluctuations in demand. The availability of phosphocreatine likely limits muscle performance during brief, high-power exercise, i.e., maximal exercise of short duration. With near maximal isometric contraction, the rate of utilization of phosphocreatine declines after 1-2 seconds of contraction, prior to the glycolysis peak at approximately 3 seconds. (PMID: 10079702, Nutr Rev. 1999 Feb;57(2):45-50.) [HMDB] D020011 - Protective Agents > D002316 - Cardiotonic Agents C - Cardiovascular system > C01 - Cardiac therapy D002317 - Cardiovascular Agents KEIO_ID P084; [MS2] KO009218 KEIO_ID P084

Flunisolide

C24H31FO6 (434.2105)

Flunisolide is only found in individuals that have used or taken this drug. It is a corticosteroid often prescribed as treatment for allergic rhinitis.Flunisolide is a glucocorticoid receptor agonist. The antiinflammatory actions of corticosteroids are thought to involve lipocortins, phospholipase A2 inhibitory proteins which, through inhibition arachidonic acid, control the biosynthesis of prostaglandins and leukotrienes. 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. Flunisolide binds to plasma transcortin, and it becomes active when it is not bound to transcortin. R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03B - Other drugs for obstructive airway diseases, inhalants > R03BA - Glucocorticoids R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AD - Corticosteroids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents CONFIDENCE standard compound; INTERNAL_ID 2812 D000893 - Anti-Inflammatory Agents

Isoetharine

C13H21NO3 (239.1521)

Isoetharine is only found in individuals that have used or taken this drug. It is a selective adrenergic beta-2 agonist used as fast acting bronchodilator for emphysema, bronchitis and asthma. [PubChem]The pharmacologic effects of isoetharine are attributable to stimulation through beta-adrenergic receptors of intracellular adenyl cyclase, the enzyme that catalyzes the conversion of adenosine triphosphate (ATP) to cyclic AMP. Increased cyclic AMP levels are associated with relaxation of bronchial smooth muscle and inhibition of release of mediators of immediate hypersensitivity from cells, especially from mast cells. R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03C - Adrenergics for systemic use > R03CC - Selective beta-2-adrenoreceptor agonists R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03A - Adrenergics, inhalants > R03AC - Selective beta-2-adrenoreceptor agonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents

Fumitremorgin C

C22H25N3O3 (379.1896)

Fumitremorgin C is produced by Aspergillus fumigatus and Neosartorya fischeri. Production by Aspergillus fumigatus and Neosartorya fischeri Fumitremorgin C. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=118974-02-0 (retrieved 2024-08-26) (CAS RN: 118974-02-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Methylpyrrolidone

C5H9NO (99.0684)

D009676 - Noxae > D013723 - Teratogens CONFIDENCE standard compound; INTERNAL_ID 2778 CONFIDENCE standard compound; INTERNAL_ID 8697 KEIO_ID M024

Ipratropium bromide

C20H30NO3+ (332.2226)

Ipratropium bromide is only found in individuals that have used or taken this drug. It is a muscarinic antagonist structurally related to atropine but often considered safer and more effective for inhalation use. It is used for various bronchial disorders, in rhinitis, and as an antiarrhythmic. [PubChem]Ipratropium bromide is an anticholinergic agent. It blocks muscarinic cholinergic receptors, without specificity for subtypes, resulting in a decrease in the formation of cyclic guanosine monophosphate (cGMP). Most likely due to actions of cGMP on intracellular calcium, this results in decreased contractility of smooth muscle. D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents

Clofilium

C21H37ClN+ (338.2614)

C78274 - Agent Affecting Cardiovascular System > C47793 - Antiarrhythmic Agent D002317 - Cardiovascular Agents > D026902 - Potassium Channel Blockers D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D049990 - Membrane Transport Modulators

Clofazimine

C27H22Cl2N4 (472.1221)

A fat-soluble riminophenazine dye used for the treatment of leprosy. It has been used investigationally in combination with other antimycobacterial drugs to treat Mycobacterium avium infections in AIDS patients. Clofazimine also has a marked anti-inflammatory effect and is given to control the leprosy reaction, erythema nodosum leprosum. (From AMA Drug Evaluations Annual, 1993, p1619) J - Antiinfectives for systemic use > J04 - Antimycobacterials > J04B - Drugs for treatment of lepra > J04BA - Drugs for treatment of lepra D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007917 - Leprostatic Agents COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C254 - Anti-Infective Agent > C258 - Antibiotic D000893 - Anti-Inflammatory Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Linopirdine

C26H21N3O (391.1685)

N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D002317 - Cardiovascular Agents > D026902 - Potassium Channel Blockers D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker D020011 - Protective Agents Same as: D04741

Methoxamine

C11H17NO3 (211.1208)

Methoxamine is only found in individuals that have used or taken this drug. It is an alpha-adrenergic agonist that causes prolonged peripheral vasoconstriction. It has little if any direct effect on the central nervous system. [PubChem]Methoxamine acts through peripheral vasoconstriction by acting as a pure alpha-1 adrenergic receptor agonist, consequently increasing systemic blood pressure (both systolic and diastolic). 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 D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents KEIO_ID M169; [MS2] KO009056 KEIO_ID M169

Nelfinavir

C32H45N3O4S (567.3131)

Nelfinavir is only found in individuals that have used or taken this drug. It is a potent HIV-1 protease inhibitor. It is used in combination with other antiviral drugs in the treatment of HIV in both adults and children. [PubChem]Nelfinavir inhibits the HIV viral proteinase enzyme which prevents cleavage of the gag-pol polyprotein, resulting in noninfectious, immature viral particles. J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AE - Protease inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D000084762 - Viral Protease Inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D044966 - Anti-Retroviral Agents C471 - Enzyme Inhibitor > C783 - Protease Inhibitor > C97366 - HIV Protease Inhibitor C254 - Anti-Infective Agent > C281 - Antiviral Agent > C1660 - Anti-HIV Agent D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors

Eudesmin

C22H26O6 (386.1729)

(+)-Eudesmin is a lignan. (+)-Eudesmin is a natural product found in Pandanus utilis, Zanthoxylum fagara, and other organisms with data available. Origin: Plant Eudesmin ((-)-Eudesmin) impairs adipogenic differentiation via inhibition of S6K1 signaling pathway. Eudesmin possesses diverse therapeutic effects, including anti-tumor, anti-inflammatory, and anti-bacterial activities[1]. Eudesmin ((-)-Eudesmin) impairs adipogenic differentiation via inhibition of S6K1 signaling pathway. Eudesmin possesses diverse therapeutic effects, including anti-tumor, anti-inflammatory, and anti-bacterial activities[1]. Pinoresinol dimethyl ether ((+)-Eudesmin) is a non-phenolic furofuran lignan isolated from Magnolia biondii with neuritogenic activity. Pinoresinol dimethyl ether ((+)-Eudesmin) can induce neuritis outgrowth from PC12 cells by stimulating up-stream MAPK, PKC and PKA pathways[1][2]. Pinoresinol dimethyl ether ((+)-Eudesmin) is a non-phenolic furofuran lignan isolated from Magnolia biondii with neuritogenic activity. Pinoresinol dimethyl ether ((+)-Eudesmin) can induce neuritis outgrowth from PC12 cells by stimulating up-stream MAPK, PKC and PKA pathways[1][2].

Dehydroabietic acid

C20H28O2 (300.2089)

Dehydroabietic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Dehydroabietic acid possesses antiviral activity[1]. Dehydroabietic acid possesses antiviral activity[1].

3-oxo-C12 homoserine lactone

C16H27NO4 (297.194)

CONFIDENCE standard compound; INTERNAL_ID 211

Vitamin K

C31H46O2 (450.3498)

D006401 - Hematologic Agents > D003029 - Coagulants > D006490 - Hemostatics D050299 - Fibrin Modulating Agents > D000933 - Antifibrinolytic Agents D018977 - Micronutrients > D014815 - Vitamins Widely distributed in green leaves and vegetables, especies cabbage and spinach. Infant formula fortifier. Phytomenadione is found in many foods, some of which are swiss chard, fruit salad, milk (cow), and common buckwheat. Vitamin K1 a naturally occurring vitamin required for blood coagulation and bone and vascular metabolism. Vitamin K1 a naturally occurring vitamin required for blood coagulation and bone and vascular metabolism.

5-Hydroxyindolepyruvate

C11H9NO4 (219.0532)

4,6-Dihydroxy-2-quinolinecarboxylic acid

C10H7NO4 (205.0375)

4,6-Dihydroxy-2-quinolinecarboxylic acid is found in fats and oils. 4,6-Dihydroxy-2-quinolinecarboxylic acid is an alkaloid from Ginkgo biloba (ginkgo). Alkaloid from Ginkgo biloba (ginkgo). 4,6-Dihydroxy-2-quinolinecarboxylic acid is found in fats and oils.

Iodide

I- (126.9045)

Iodide can function as an antioxidant as it is a reducing species that can detoxify reactive oxygen species such as hydrogen peroxide. Over three billion years ago, blue-green algae were the most primitive oxygenic photosynthetic organisms and are the ancestors of multicellular eukaryotic algae (1). Algae that contain the highest amount of iodine (1-3 \\% of dry weight) and peroxidase enzymes, were the first living cells to produce poisonous oxygen in the atmosphere. Therefore algal cells required a protective antioxidant action of their molecular components, in which iodides, through peroxidase enzymes, seem to have had this specific role. In fact, iodides are greatly present and available in the sea, where algal phytoplankton, the basis of marine food-chain, acts as a biological accumulator of iodides, selenium, (and n-3 fatty acids) :; Antioxidant biochemical mechanism of iodides, probably one of the most ancient mechanisms of defense from poisonous reactive oxygen species:; An iodide ion is an iodine atom with a -1 charge. Compounds with iodine in formal oxidation state -1 are called iodides. This can include ionic compounds such as caesium iodide or covalent compounds such as phosphorus triiodide. This is the same naming scheme as is seen with chlorides and bromides. The chemical test for an iodide compound is to acidify the aqueous compound by adding some drops of acid, to dispel any carbonate ions present, then adding lead(II) nitrate, yielding a bright yellow precipitate of lead iodide. Most ionic iodides are soluble, with the exception of yellow silver iodide and yellow lead iodide. Aqueous solutions of iodide dissolve iodine better than pure water due to the formation of complex ions: [HMDB]. Iodide is found in many foods, some of which are breakfast cereal, star anise, annual wild rice, and peppermint. Iodide can function as an antioxidant as it is a reducing species that can detoxify reactive oxygen species such as hydrogen peroxide. Over three billion years ago, blue-green algae were the most primitive oxygenic photosynthetic organisms and are the ancestors of multicellular eukaryotic algae (1). Algae that contain the highest amount of iodine (1-3 \\% of dry weight) and peroxidase enzymes, were the first living cells to produce poisonous oxygen in the atmosphere. Therefore algal cells required a protective antioxidant action of their molecular components, in which iodides, through peroxidase enzymes, seem to have had this specific role. In fact, iodides are greatly present and available in the sea, where algal phytoplankton, the basis of marine food-chain, acts as a biological accumulator of iodides, selenium, (and n-3 fatty acids) :; Antioxidant biochemical mechanism of iodides, probably one of the most ancient mechanisms of defense from poisonous reactive oxygen species:; An iodide ion is an iodine atom with a -1 charge. Compounds with iodine in formal oxidation state -1 are called iodides. This can include ionic compounds such as caesium iodide or covalent compounds such as phosphorus triiodide. This is the same naming scheme as is seen with chlorides and bromides. The chemical test for an iodide compound is to acidify the aqueous compound by adding some drops of acid, to dispel any carbonate ions present, then adding lead(II) nitrate, yielding a bright yellow precipitate of lead iodide. Most ionic iodides are soluble, with the exception of yellow silver iodide and yellow lead iodide. Aqueous solutions of iodide dissolve iodine better than pure water due to the formation of complex ions:. COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Decyl alcohol

C10H22O (158.1671)

1-Decanol, or decyl alcohol, is a straight chain fatty alcohol with ten carbon atoms and the molecular formula CH3(CH2)9OH. It is a colorless viscous liquid that is insoluble in water. 1-Decanol has a strong odour. Decanol is used in the manufacture of plasticizers, lubricants, surfactants and solvents. Decanol causes a high irritability to skin and eyes, when splashed into the eyes it can cause permanent damage. Also inhalation and ingestion can be harmful, it can also function as a narcotic. It is also harmful to the environment. Isolated from plant sources, e.g. citrus oils, apple, coriander, babaco fruit (Carica pentagonia), wines, scallop and other foods

L-3-Aminodihydro-2(3H)-furanone

C4H7NO2 (101.0477)

L-3-Aminodihydro-2(3H)-furanone is found in pulses. L-3-Aminodihydro-2(3H)-furanone is a constituent of pea Pisum sativum seedlings Constituent of pea Pisum sativum seedlings. L-3-Aminodihydro-2(3H)-furanone is found in pulses and common pea.

(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic Acid

C20H32O4 (336.23)

(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic Acid, also known as Hepoxilin a3 or 8-EH-2, is classified as a member of the Hepoxilins. Hepoxilins are eicosanoids containing an oxirane group attached to the fatty acyl chain. (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic Acid is considered to be practically insoluble (in water) and acidic

Vitamin K1 2,3-epoxide

C31H46O3 (466.3447)

Vitamin K1 2,3-epoxide (CAS: 25486-55-9) is a vitamin K derivative. Vitamin K is needed for the posttranslational modification of certain proteins, mostly required for blood coagulation. Within the cell, vitamin K undergoes electron reduction to a reduced form of vitamin K (called vitamin K hydroquinone) by the enzyme vitamin K epoxide reductase (or VKOR). Another enzyme then oxidizes vitamin K hydroquinone to allow carboxylation of glutamate into gamma-carboxyglutamate (Gla). This enzyme is called the gamma-glutamyl carboxylase or the vitamin K-dependent carboxylase. The carboxylation reaction will only proceed if the carboxylase enzyme is able to oxidize vitamin K hydroquinone into vitamin K epoxide at the same time; the carboxylation and epoxidation reactions are said to be coupled reactions. Vitamin K epoxide is then re-converted into vitamin K by the vitamin K epoxide reductase. These two enzymes comprise the so-called vitamin K cycle. One of the reasons why vitamin K is rarely deficient in a human diet is because vitamin K is continually recycled in our cells. Vitamin K 2,3-epoxide is the substrate for vitamin K 2,3-epoxide reductase (VKOR) complex. Significantly increased level of serum vitamin K epoxide has been found in patients with familial multiple coagulation factor deficiency (PMID: 12384421). Accumulation of vitamin K1-2,3-epoxide in plasma is also a sensitive marker of the coumarin-like activity of drugs (PMID: 2401753). Vitamin K1 2,3-epoxide is a vitamin K derivative. Vitamin K needed for the posttranslational modification of certain proteins, mostly required for blood coagulation. Within the cell, Vitamin K undergoes electron reduction to a reduced form of Vitamin K (called Vitamin K hydroquinone) by the enzyme Vitamin K epoxide reductase (or VKOR). Another enzyme then oxidizes Vitamin K hydroquinone to allow carboxylation of Glutamate to Gamma-cabroxygluatmate (Gla); this enzyme is called the gamma-glutamyl carboxylase or the Vitamin K-dependent carboxylase. The carboxylation reaction will only proceed if the carboxylase enzyme is able to oxidize Vitamin K hydroquinone to vitamin K epoxide at the same time; the carboxylation and epoxidation reactions are said to be coupled reactions. Vitamin K epoxide is then re-converted to Vitamin K by the Vitamin K epoxide reductase. These two enzymes comprise the so-called Vitamin K cycle. One of the reasons why Vitamin K is rarely deficient in a human diet is because Vitamin K is continually recycled in our cells. Vitamin K 2,3-epoxide is the substrate for vitamin K 2,3-epoxide reductase (VKOR) complex. Significantly increased level of serum vitamin K epoxide has been found in patients with familial multiple coagulation factor deficiency. (PMID 12384421) Accumulation of vitamin K1-2,3-epoxide in plasma is also a sensitive marker of coumarin-like activity of drugs. (PMID 2401753) [HMDB]

Nystatin

C47H75NO17 (925.5035)

Nystatin is a polyene antifungal drug to which many molds and yeasts are sensitive, including Candida spp. Nystatin has some toxicity associated with it when given intravenously, but it is not absorbed across intact skin or mucous membranes. It is considered a relatively safe drug for treating oral or gastrointestinal fungal infections. 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 > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07A - Intestinal antiinfectives > A07AA - Antibiotics D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use > D01AA - Antibiotics D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent D049990 - Membrane Transport Modulators D007476 - Ionophores

Atovaquone

C22H19ClO3 (366.1023)

Atovaquone is only found in individuals that have used or taken this drug. It is a hydroxynaphthoquinone that has antimicrobial activity and is being used in antimalarial protocols. [PubChem]Atovaquone is a hydroxy- 1, 4- naphthoquinone, an analog of ubiquinone, with antipneumocystis activity. The mechanism of action against Pneumocystis carinii has not been fully elucidated. In Plasmodium species, the site of action appears to be the cytochrome bc1 complex (Complex III). Several metabolic enzymes are linked to the mitochondrial electron transport chain via ubiquinone. Inhibition of electron transport by atovaquone will result in indirect inhibition of these enzymes. The ultimate metabolic effects of such blockade may include inhibition of nucleic acid and ATP synthesis. Atovaquone also has been shown to have good in vitro activity against Toxoplasma gondii. P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01A - Agents against amoebiasis and other protozoal diseases D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent D004791 - Enzyme Inhibitors

Limonene-1,2-diol

C10H18O2 (170.1307)

Ibutilide

C20H36N2O3S (384.2447)

Ibutilide is only found in individuals that have used or taken this drug. It is a Class III antiarrhythmic agent that is indicated for acute cardioconversion of atrial fibrillation and atrial flutter of a recent onset to sinus rhythm. [Wikipedia]Ibutilide is a pure class III antiarrhythmic drug, used intravenously against atrial flutter and fibrillation. At a cellular level it exerts two main actions: induction of a persistent Na+ current sensitive to dihydropyridine Ca²⁺ channel blockers and potent inhibition of the cardiac rapid delayed rectifier K⁺ current, by binding within potassium channel pores. In other words, Ibutilide binds to and alters the activity of hERG potassium channels, delayed inward rectifier potassium (IKr) channels and L-type (dihydropyridine sensitive) calcium channels C - Cardiovascular system > C01 - Cardiac therapy > C01B - Antiarrhythmics, class i and iii > C01BD - Antiarrhythmics, class iii C78274 - Agent Affecting Cardiovascular System > C47793 - Antiarrhythmic Agent D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents C93038 - Cation Channel Blocker

Beclometasone dipropionate

C28H37ClO7 (520.2228)

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

Fluticasone

C22H27F3O4S (444.1582)

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

Zanamivir

C12H20N4O7 (332.1332)

Zanamivir is only found in individuals that have used or taken this drug. It is a guanido-neuraminic acid that is used to inhibit neuraminidase. [PubChem]The proposed mechanism of action of zanamivir is via inhibition of influenza virus neuraminidase with the possibility of alteration of virus particle aggregation and release. By binding and inhibiting the neuraminidase protein, the drug renders the influenza virus unable to escape its host cell and infect others. J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AH - Neuraminidase inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents C254 - Anti-Infective Agent > C281 - Antiviral Agent D004791 - Enzyme Inhibitors

Agathisflavone

C30H18O10 (538.09)

A biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-6 and C-8 of the two chromene rings.

Euxanthone

C13H8O4 (228.0423)

Occurs in Mammea americana (mamey), Platonia insignis (bakuri) and Mangifera indica (mango). Euxanthone is found in fruits and mammee apple. Euxanthone is found in fruits. Euxanthone occurs in Mammea americana (mamey), Platonia insignis (bakuri) and Mangifera indica (mango

Peimine

C27H45NO3 (431.3399)

Verticine is an alkaloid. Peimine is a natural product found in Fritillaria anhuiensis, Fritillaria cirrhosa, and other organisms with data available. D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents > D014704 - Veratrum Alkaloids Peimine (Verticine) is a natural compound with excellent anti-inflammatory activity. Peimine (Verticine) is a natural compound with excellent anti-inflammatory activity.

Reazurin

C12H7NO4 (229.0375)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents

Valspodar

C63H111N11O12 (1213.8413)

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

DIDS

C16H10N2O6S4 (453.9422)

FA 7:1

C7H12O2 (128.0837)

Telithromycin

C43H65N5O10 (811.4731)

Telithromycin, a semi-synthetic erythromycin derivative, belongs to a new chemical class of antibiotics called ketolides. Ketolides have been recently added to the macrolide-lincosamide-streptogramin class of antibiotics. Similar to the macrolide antibiotics, telithromycin prevents bacterial growth by interfering with bacterial protein synthesis. Telithromycin binds to the 50S subunit of the 70S bacterial ribosome and blocks further peptide elongation. Binding occurs simultaneously at to two domains of 23S RNA of the 50S ribosomal subunit, domain II and V, where older macrolides bind only to one. It is used to treat mild to moderate respiratory infections. Same as: D01078

Epo A

C26H39NO6S (493.2498)

C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C273 - Antimitotic Agent D050258 - Mitosis Modulators > D050256 - Antimitotic Agents > D050257 - Tubulin Modulators D000970 - Antineoplastic Agents > D050256 - Antimitotic Agents Epothilone A is a competitive inhibitor of the binding of [3H] paclitaxel to tubulin polymers, with a Ki of 0.6-1.4 μM.

N-phenylanthranilic acid

C13H11NO2 (213.079)

D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002491 - Central Nervous System Agents > D000700 - Analgesics D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents

4,4-dinitrostilbene-2,2-disulfonic acid

C14H10N2O10S2 (429.9777)

1-EBIO

C9H10N2O (162.0793)

D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D002120 - Calcium Channel Agonists D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators

Metribolone

C19H24O2 (284.1776)

C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone

Ulifloxacin

C16H16FN3O3S (349.0896)

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

Squalamine

C34H65N3O5S (627.4645)

C274 - Antineoplastic Agent > C1742 - Angiogenesis Inhibitor > C2143 - Endothelial Cell Inhibitor D006133 - Growth Substances > D043924 - Angiogenesis Modulating Agents D000970 - Antineoplastic Agents > D020533 - Angiogenesis Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D006133 - Growth Substances > D006131 - Growth Inhibitors

cryptophycin

C35H43ClN2O8 (654.2708)

C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C273 - Antimitotic Agent

warfarin

C19H16O4 (308.1049)

A hydroxycoumarin that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenyl-3-oxo-1-butyl group. C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent B - Blood and blood forming organs > B01 - Antithrombotic agents > B01A - Antithrombotic agents > B01AA - Vitamin k antagonists C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent > C173064 - Vitamin K Antagonist D006401 - Hematologic Agents > D000925 - Anticoagulants > D015110 - 4-Hydroxycoumarins D010575 - Pesticides > D012378 - Rodenticides D016573 - Agrochemicals Warfarin is a rodenticide used in the home, outdoors, in food service establishments, near fruit trees, in storage buildings, sewers and other places where rodents may be a problem. This white, odorless, tasteless compound, an anti-coagulant, causes bleeding and blood-thinning. [HMDB] CONFIDENCE standard compound; INTERNAL_ID 1289; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4694; ORIGINAL_PRECURSOR_SCAN_NO 4690 CONFIDENCE standard compound; INTERNAL_ID 1289; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4720; ORIGINAL_PRECURSOR_SCAN_NO 4717 CONFIDENCE standard compound; INTERNAL_ID 1289; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4676; ORIGINAL_PRECURSOR_SCAN_NO 4675 CONFIDENCE standard compound; INTERNAL_ID 1289; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4690; ORIGINAL_PRECURSOR_SCAN_NO 4686 CONFIDENCE standard compound; INTERNAL_ID 1289; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4734; ORIGINAL_PRECURSOR_SCAN_NO 4730 CONFIDENCE standard compound; INTERNAL_ID 1289; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4724; ORIGINAL_PRECURSOR_SCAN_NO 4721 CONFIDENCE standard compound; INTERNAL_ID 1289; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9135; ORIGINAL_PRECURSOR_SCAN_NO 9131 CONFIDENCE standard compound; INTERNAL_ID 1289; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9068; ORIGINAL_PRECURSOR_SCAN_NO 9067 CONFIDENCE standard compound; INTERNAL_ID 1289; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9082; ORIGINAL_PRECURSOR_SCAN_NO 9080 CONFIDENCE standard compound; INTERNAL_ID 1289; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9187; ORIGINAL_PRECURSOR_SCAN_NO 9186 CONFIDENCE standard compound; INTERNAL_ID 1289; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9209; ORIGINAL_PRECURSOR_SCAN_NO 9207 CONFIDENCE standard compound; INTERNAL_ID 1289; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9110; ORIGINAL_PRECURSOR_SCAN_NO 9108 CONFIDENCE standard compound; INTERNAL_ID 377; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4721; ORIGINAL_PRECURSOR_SCAN_NO 4716 CONFIDENCE standard compound; INTERNAL_ID 377; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4720; ORIGINAL_PRECURSOR_SCAN_NO 4719 CONFIDENCE standard compound; INTERNAL_ID 377; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4745; ORIGINAL_PRECURSOR_SCAN_NO 4744 CONFIDENCE standard compound; INTERNAL_ID 377; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4738; ORIGINAL_PRECURSOR_SCAN_NO 4733 CONFIDENCE standard compound; INTERNAL_ID 377; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4832; ORIGINAL_PRECURSOR_SCAN_NO 4831 CONFIDENCE standard compound; INTERNAL_ID 377; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4726; ORIGINAL_PRECURSOR_SCAN_NO 4723 CONFIDENCE standard compound; INTERNAL_ID 377; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9106; ORIGINAL_PRECURSOR_SCAN_NO 9104 CONFIDENCE standard compound; INTERNAL_ID 377; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9133; ORIGINAL_PRECURSOR_SCAN_NO 9130 CONFIDENCE standard compound; INTERNAL_ID 377; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9163; ORIGINAL_PRECURSOR_SCAN_NO 9159 CONFIDENCE standard compound; INTERNAL_ID 377; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9170; ORIGINAL_PRECURSOR_SCAN_NO 9166 CONFIDENCE standard compound; INTERNAL_ID 377; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9145; ORIGINAL_PRECURSOR_SCAN_NO 9142 CONFIDENCE standard compound; INTERNAL_ID 377; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9185; ORIGINAL_PRECURSOR_SCAN_NO 9180 CONFIDENCE standard compound; INTERNAL_ID 2415 CONFIDENCE standard compound; INTERNAL_ID 4042 CONFIDENCE standard compound; INTERNAL_ID 8347 INTERNAL_ID 4042; CONFIDENCE standard compound

terbutaline

C12H19NO3 (225.1365)

R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03C - Adrenergics for systemic use > R03CC - Selective beta-2-adrenoreceptor agonists R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03A - Adrenergics, inhalants > R03AC - Selective beta-2-adrenoreceptor agonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C319 - Bronchodilator C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D012102 - Reproductive Control Agents > D015149 - Tocolytic Agents CONFIDENCE standard compound; INTERNAL_ID 1101 KEIO_ID T126; [MS3] KO009270 KEIO_ID T126; [MS2] KO009267 KEIO_ID T126 Terbutaline is an orally active β2-adrenergic receptor agonist and an active metabolite of bambuterol[1]. Terbutaline can be used in asthma symptom research[2]. Terbutaline is an orally active β2-adrenergic receptor agonist and an active metabolite of bambuterol[1]. Terbutaline can be used in asthma symptom research[2].

Albuterol

C13H21NO3 (239.1521)

R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03C - Adrenergics for systemic use > R03CC - Selective beta-2-adrenoreceptor agonists R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03A - Adrenergics, inhalants > R03AC - Selective beta-2-adrenoreceptor agonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C319 - Bronchodilator C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D012102 - Reproductive Control Agents > D015149 - Tocolytic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; EAWAG_UCHEM_ID 2851 EAWAG_UCHEM_ID 2851; CONFIDENCE standard compound CONFIDENCE standard compound; INTERNAL_ID 1100 Salbutamol (Albuterol) is a short-acting beta-2 adrenergic receptor agonist with oral activity. Salbutamol promotes tumorigenesis of gastric cancer cells through the β2-AR/ERK/EMT pathway. Salbutamol is used to study bronchospasms caused by asthma and chronic obstructive pulmonary disease (COPD)[1][2]. Salbutamol (Albuterol) is a short-acting beta-2 adrenergic receptor agonist with oral activity. Salbutamol promotes tumorigenesis of gastric cancer cells through the β2-AR/ERK/EMT pathway. Salbutamol is used to study bronchospasms caused by asthma and chronic obstructive pulmonary disease (COPD)[1][2].

p-Menthan-3-ol

C10H20O (156.1514)

P-menthan-3-ol is any secondary alcohol that is one of the eight possible diastereoisomers of 5-methyl-2-(propan-2-yl)cyclohexan-1-ol. It has a role as a volatile oil component. It is a p-menthane monoterpenoid and a secondary alcohol. Menthol is a natural product found in Chaerophyllum macrospermum, Mesosphaerum sidifolium, and other organisms with data available. Menthol is an organic compound made synthetically or obtained from peppermint or mint oils with flavoring and local anesthetic properties. When added to pharmaceuticals and foods, menthol functions as a fortifier for peppermint flavors. It also has a counterirritant effect on skin and mucous membranes, thereby producing a local analgesic or anesthetic effect. Menthol is a metabolite found in or produced by Saccharomyces cerevisiae. A monoterpene cyclohexanol produced from mint oils. p-Menthan-3-ol is found in herbs and spices. p-Menthan-3-ol is found in many essential oils.Menthol is an organic compound made synthetically or obtained from peppermint or other mint oils. Natural menthol exists as one pure stereoisomer, nearly always the (1R,2S,5R) form ((-)-menthol). There are 8 possible stereoisomers. (Wikipedia Any secondary alcohol that is one of the eight possible diastereoisomers of 5-methyl-2-(propan-2-yl)cyclohexan-1-ol. C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent D003879 - Dermatologic Agents > D000982 - Antipruritics Found in many essential oils DL-Menthol is a relative configuration of (-)-Menthol. DL-Menthol relates to the activation of GABAA receptor[1]. DL-Menthol is a relative configuration of (-)-Menthol. DL-Menthol relates to the activation of GABAA receptor[1]. DL-Menthol is a relative configuration of (-)-Menthol. DL-Menthol relates to the activation of GABAA receptor[1]. Menthol is a natural analgesic compound. Menthol could cause a feeling of coolness due to stimulation of ‘cold’ receptors by inhibiting Ca++ currents of neuronal membranes[1]. Menthol is a natural analgesic compound. Menthol could cause a feeling of coolness due to stimulation of ‘cold’ receptors by inhibiting Ca++ currents of neuronal membranes[1].

L-Cysteinesulfinic acid

C3H7NO4S (153.0096)

L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1]. L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1].

Pyrazinamide

C5H5N3O (123.0433)

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

Nystatin A1

C47H75NO17 (925.5035)

cryptophycin

C35H43ClN2O8 (654.2708)

Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-isothiocyanato-

C16H10N2O6S4 (453.9422)

2,3-Epoxyphylloquinone

C31H46O3 (466.3447)

Vitamin K1 2,3-epoxide is a vitamin K derivative. Vitamin K needed for the posttranslational modification of certain proteins, mostly required for blood coagulation. Within the cell, Vitamin K undergoes electron reduction to a reduced form of Vitamin K (called Vitamin K hydroquinone) by the enzyme Vitamin K epoxide reductase (or VKOR). Another enzyme then oxidizes Vitamin K hydroquinone to allow carboxylation of Glutamate to Gamma-cabroxygluatmate (Gla); this enzyme is called the gamma-glutamyl carboxylase or the Vitamin K-dependent carboxylase. The carboxylation reaction will only proceed if the carboxylase enzyme is able to oxidize Vitamin K hydroquinone to vitamin K epoxide at the same time; the carboxylation and epoxidation reactions are said to be coupled reactions. Vitamin K epoxide is then re-converted to Vitamin K by the Vitamin K epoxide reductase. These two enzymes comprise the so-called Vitamin K cycle. One of the reasons why Vitamin K is rarely deficient in a human diet is because Vitamin K is continually recycled in our cells. Vitamin K 2,3-epoxide is the substrate for vitamin K 2,3-epoxide reductase (VKOR) complex. Significantly increased level of serum vitamin K epoxide has been found in patients with familial multiple coagulation factor deficiency. (PMID 12384421) Accumulation of vitamin K1-2,3-epoxide in plasma is also a sensitive marker of coumarin-like activity of drugs. (PMID 2401753) [HMDB]

Celestone

C22H29FO5 (392.1999)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents D000893 - Anti-Inflammatory Agents

Kynurenine

C10H12N2O3 (208.0848)

L-Kynurenine is a metabolite of the amino acid L-tryptophan. L-Kynurenine is an aryl hydrocarbon receptor agonist.

clotrimazole

C22H17ClN2 (344.108)

G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids > G01AF - Imidazole derivatives A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations > A01AB - Antiinfectives and antiseptics for local oral treatment D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use > D01AC - Imidazole and triazole derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D065088 - Steroid Synthesis Inhibitors D004791 - Enzyme Inhibitors > D065088 - Steroid Synthesis Inhibitors > D058888 - 14-alpha Demethylase Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 329

Propyl gallate

C10H12O5 (212.0685)

Propyl gallate appears as fine white to creamy-white crystalline powder. Odorless or with a faint odor. Melting point 150 °C. Insoluble in water. Slightly bitter taste. N-propyl gallate is a trihydroxybenzoic acid. Propyl Gallate is under investigation in clinical trial NCT01450098 (A Study of LY2484595 in Healthy Subjects). Propyl gallate is a natural product found in Alchornea glandulosa, Mangifera indica, and Zea mays with data available. Propyl gallate is found in corn. Propyl gallate is an antioxidant used in foods especially animal fats and vegetable oils. Synergistic with other antioxidants such as Butylated hydroxyanisole DNB28-K and 2,6-Di-tert-butyl-4-methylphenol HCH42-H. Especially effective with polyunsaturated fats. Indirect food additive arising from paper or board packaging, adhesives and food contact polymers Propyl gallate is an anti-oxidant. It protects against oxidation by hydrogen peroxide and oxygen free radicals, in a catalytic manner similar to superoxide dismutase. Propyl gallate, or propyl 3,4,5-trihydroxybenzoate is an ester formed by the condensation of gallic acid and propanol. It is an antioxidant added to foods containing oils and fats to prevent oxidation.[citation needed] As a food additive, it is used under the E number E310.Propyl gallate has been shown to exhibit pro-oxidant and radical scavenger functions (A7908, A7909). Antioxidant for foods, fats, oils, ethers, emulsions, waxes, and transformer oils. Propyl gallate is found in corn. Propyl gallate is an antioxidant used in foods especially animal fats and vegetable oils. Synergistic with other antioxidants such as Butylated hydroxyanisole DNB28-K and 2,6-Di-tert-butyl-4-methylphenol HCH42-H. Especially effective with polyunsaturated fats. Indirect food additive arising from paper or board packaging, adhesives and food contact polymers Propyl gallate is an anti-oxidant. It protects against oxidation by hydrogen peroxide and oxygen free radicals, in a catalytic manner similar to superoxide dismutase. Propyl gallate, or propyl 3,4,5-trihydroxybenzoate is an ester formed by the condensation of gallic acid and propanol. It is an antioxidant added to foods containing oils and fats to prevent oxidation.[citation needed] As a food additive, it is used under the E number E310 Antioxidant used in foods especies animal fats and vegetable oils. Synergistic with other antioxidants such as Butylated hydroxyanisole DNB28-K and 2,6-Di-tert-butyl-4-methylphenol HCH42-H. Especies effective with polyunsaturated fats. Indirect food additive arising from paper or board packaging, adhesives and food contact polymers D020011 - Protective Agents > D000975 - Antioxidants Propyl gallate is a common food antioxidant. Propyl gallate can inhibit the production of acrolein, glyoxal and methylglyoxal[1][2]. Propyl gallate is a common food antioxidant. Propyl gallate can inhibit the production of acrolein, glyoxal and methylglyoxal[1][2].

Dehydroabietic acid

C20H28O2 (300.2089)

Dehydroabietic acid is an abietane diterpenoid that is abieta-8,11,13-triene substituted at position 18 by a carboxy group. It has a role as a metabolite and an allergen. It is an abietane diterpenoid, a monocarboxylic acid and a carbotricyclic compound. It is functionally related to an abietic acid. It is a conjugate acid of a dehydroabietate. Dehydroabietic acid is a natural product found in Nostoc, Relhania corymbosa, and other organisms with data available. Dehydroabietic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. An abietane diterpenoid that is abieta-8,11,13-triene substituted at position 18 by a carboxy group. Dehydroabietic acid possesses antiviral activity[1]. Dehydroabietic acid possesses antiviral activity[1].

Fargesin

C21H22O6 (370.1416)

Fargesin is a lignan. Planinin is a natural product found in Piper mullesua and Magnolia coco with data available. (+/-)-Fargesin is a natural product found in Piper mullesua, Aristolochia cymbifera, and other organisms with data available. Fargesin is a bioactive neolignan isolated from magnolia plants, with antihypertensive and anti-inflammatory effects[1][2][3]. Fargesin is a bioactive neolignan isolated from magnolia plants, with antihypertensive and anti-inflammatory effects[1][2][3].

Propyl gallate

C10H12O5 (212.0685)

Propyl gallate appears as fine white to creamy-white crystalline powder. Odorless or with a faint odor. Melting point 150 °C. Insoluble in water. Slightly bitter taste. N-propyl gallate is a trihydroxybenzoic acid. Propyl Gallate is under investigation in clinical trial NCT01450098 (A Study of LY2484595 in Healthy Subjects). Propyl gallate is a natural product found in Alchornea glandulosa, Mangifera indica, and Zea mays with data available. Propyl gallate is found in corn. Propyl gallate is an antioxidant used in foods especially animal fats and vegetable oils. Synergistic with other antioxidants such as Butylated hydroxyanisole DNB28-K and 2,6-Di-tert-butyl-4-methylphenol HCH42-H. Especially effective with polyunsaturated fats. Indirect food additive arising from paper or board packaging, adhesives and food contact polymers Propyl gallate is an anti-oxidant. It protects against oxidation by hydrogen peroxide and oxygen free radicals, in a catalytic manner similar to superoxide dismutase. Propyl gallate, or propyl 3,4,5-trihydroxybenzoate is an ester formed by the condensation of gallic acid and propanol. It is an antioxidant added to foods containing oils and fats to prevent oxidation.[citation needed] As a food additive, it is used under the E number E310.Propyl gallate has been shown to exhibit pro-oxidant and radical scavenger functions (A7908, A7909). Antioxidant for foods, fats, oils, ethers, emulsions, waxes, and transformer oils. Propyl gallate is found in corn. Propyl gallate is an antioxidant used in foods especially animal fats and vegetable oils. Synergistic with other antioxidants such as Butylated hydroxyanisole DNB28-K and 2,6-Di-tert-butyl-4-methylphenol HCH42-H. Especially effective with polyunsaturated fats. Indirect food additive arising from paper or board packaging, adhesives and food contact polymers Propyl gallate is an anti-oxidant. It protects against oxidation by hydrogen peroxide and oxygen free radicals, in a catalytic manner similar to superoxide dismutase. Propyl gallate, or propyl 3,4,5-trihydroxybenzoate is an ester formed by the condensation of gallic acid and propanol. It is an antioxidant added to foods containing oils and fats to prevent oxidation.[citation needed] As a food additive, it is used under the E number E310 Antioxidant used in foods especies animal fats and vegetable oils. Synergistic with other antioxidants such as Butylated hydroxyanisole DNB28-K and 2,6-Di-tert-butyl-4-methylphenol HCH42-H. Especies effective with polyunsaturated fats. Indirect food additive arising from paper or board packaging, adhesives and food contact polymers D020011 - Protective Agents > D000975 - Antioxidants Propyl gallate is a common food antioxidant. Propyl gallate can inhibit the production of acrolein, glyoxal and methylglyoxal[1][2]. Propyl gallate is a common food antioxidant. Propyl gallate can inhibit the production of acrolein, glyoxal and methylglyoxal[1][2].

D-Mannitol

C6H14O6 (182.079)

Mannitol is an osmotic diuretic that is metabolically inert in humans and occurs naturally, as a sugar or sugar alcohol, in fruits and vegetables. Mannitol elevates blood plasma osmolality, resulting in enhanced flow of water from tissues, including the brain and cerebrospinal fluid, into interstitial fluid and plasma. As a result, cerebral edema, elevated intracranial pressure, and cerebrospinal fluid volume and pressure may be reduced. Mannitol may also be used for the promotion of diuresis before irreversible renal failure becomes established; the promotion of urinary excretion of toxic substances; as an Antiglaucoma agent; and as a renal function diagnostic aid. On October 30, 2020, mannitol was approved by the FDA as add-on maintenance therapy for the control of pulmonary symptoms associated with cystic fibrosis in adult patients and is currently marketed for this indication under the name BRONCHITOL® by Chiesi USA Inc. Mannitol, a type of sugar alcohol, serves several important biological functions: Osmotic Diuretic: Mannitol is used medically as an osmotic diuretic to reduce intracranial and intraocular pressure. By increasing urine production, it helps to draw excess fluid from the brain and eyes, which is beneficial in conditions like cerebral edema and glaucoma. Sweetener and Sugar Substitute: In the food industry, mannitol is used as a sweetener and sugar substitute. It provides sweetness without contributing to tooth decay and is often used in products for diabetics because it has a minimal impact on blood sugar levels. Preservative: Mannitol’s hygroscopic properties make it useful as a preservative in various products, including pharmaceuticals and foods, to prevent moisture absorption and maintain product stability. Laxative: In high concentrations, mannitol can act as a laxative due to its osmotic effect in the intestine, drawing water into the bowel and stimulating bowel movements. Tissue Protectant: In cryopreservation, mannitol is used to protect tissues from damage caused by freezing and thawing processes. Cell Culture Medium Component: Mannitol is often included in cell culture media to maintain osmotic balance and provide a stable environment for cell growth. Pharmaceutical Excipient: It is used as an excipient in the pharmaceutical industry, helping to enhance the stability and bioavailability of drugs. Mannitol. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=69-65-8 (retrieved 2024-07-01) (CAS RN: 69-65-8). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). DL-Mannitol is obtained by combining D-mannitol with a sample of Lmannitol obtained by reduction of L-mannono-1, Clactone[1]. DL-Mannitol is obtained by combining D-mannitol with a sample of Lmannitol obtained by reduction of L-mannono-1, Clactone[1]. D-Mannitol (Mannitol) is an oral, resistant sugar widely used in the food and pharmaceutical industries to promote the absorption and retention of calcium and magnesium through cecal fermentation, while acting as a osmotic diuretic to reduce tissue edema. D-Mannitol can enhance brown fat formation, improve insulin effect, reduce blood sugar levels, And through the start the β3-adrenergic receptor (β3-AR), PGC1α and PKA induced by means of white fat cells into brown fat cells[1][2][3][4][5][6][7]. D-Mannitol is an osmotic diuretic with weak renal vasodilatory activity. D-Mannitol (Mannitol) is an oral, resistant sugar widely used in the food and pharmaceutical industries to promote the absorption and retention of calcium and magnesium through cecal fermentation, while acting as a osmotic diuretic to reduce tissue edema. D-Mannitol can enhance brown fat formation, improve insulin effect, reduce blood sugar levels, And through the start the β3-adrenergic receptor (β3-AR), PGC1α and PKA induced by means of white fat cells into brown fat cells[1][2][3][4][5][6][7]. D-Mannitol is an osmotic diuretic with weak renal vasodilatory activity.

Tiliroside

C30H26O13 (594.1373)

Acquisition and generation of the data is financially supported in part by CREST/JST. Tiliroside, a glycosidic flavonoid, possesses anti-diabetic activities. Tiliroside is a noncompetitive inhibitor of α-amylase with a Ki value of 84.2? μM. Tiliroside inhibits carbohydrate digestion and glucose absorption in the gastrointestinal tract[1]. Tiliroside, a glycosidic flavonoid, possesses anti-diabetic activities. Tiliroside is a noncompetitive inhibitor of α-amylase with a Ki value of 84.2? μM. Tiliroside inhibits carbohydrate digestion and glucose absorption in the gastrointestinal tract[1]. Tribuloside is a flavonoid that can be isolated from Tribulus terrestris L[1]. Tribuloside exhibits anti-mycobacterial activity against the non-pathogenic Mycobacterium species with a minimum inhibitory concentration (MIC) of 5.0 mg/mL. Tribuloside has 1,1-diphenyl-2-picrylhydrazyl radical scavenging activity[2]. Tribuloside is a flavonoid that can be isolated from Tribulus terrestris L[1]. Tribuloside exhibits anti-mycobacterial activity against the non-pathogenic Mycobacterium species with a minimum inhibitory concentration (MIC) of 5.0 mg/mL. Tribuloside has 1,1-diphenyl-2-picrylhydrazyl radical scavenging activity[2].

(+)-Fargesin

C21H22O6 (370.1416)

Constituent of Artemisia absinthium (wormwood). (+)-Fargesin is found in alcoholic beverages and herbs and spices. (+)-Spinescin is found in herbs and spices. (+)-Spinescin is a constituent of sassafras root. Kobusin is a bisepoxylignan isolated from the Pnonobio biondii Pamp. Kobusin is an activator of CFTR and CaCCgie chloride channels and a inhibitor of ANO1/CaCC (calcium-activated chloride channel) channel[1][2]. Kobusin is a bisepoxylignan isolated from the Pnonobio biondii Pamp. Kobusin is an activator of CFTR and CaCCgie chloride channels and a inhibitor of ANO1/CaCC (calcium-activated chloride channel) channel[1][2].

Pectolinarigenin

C17H14O6 (314.079)

Pectolinarigenin is a dimethoxyflavone that is the 6,4-dimethyl ether derivative of scutellarein. It has a role as a plant metabolite. It is a dimethoxyflavone and a dihydroxyflavone. It is functionally related to a scutellarein. Pectolinarigenin is a natural product found in Eupatorium cannabinum, Chromolaena odorata, and other organisms with data available. A dimethoxyflavone that is the 6,4-dimethyl ether derivative of scutellarein. Pectolinarigenin, also known as 5,7-dihydroxy-4,6-dimethoxyflavone or 4-methylcapillarisin, is a member of the class of compounds known as 6-o-methylated flavonoids. 6-o-methylated flavonoids are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Thus, pectolinarigenin is considered to be a flavonoid lipid molecule. Pectolinarigenin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pectolinarigenin can be found in sunflower and tarragon, which makes pectolinarigenin a potential biomarker for the consumption of these food products. Pectolinarigenin is a Cirsium isolate with anti-inflammatory activity and belongs to the flavones . Pectolinarigenin is a dual inhibitor of COX-2/5-LOX. Anti-inflammatory activity[1]. Pectolinarigenin has potent inhibitory activities on melanogenesis[2]. Pectolinarigenin is a dual inhibitor of COX-2/5-LOX. Anti-inflammatory activity[1]. Pectolinarigenin has potent inhibitory activities on melanogenesis[2]. Pectolinarigenin is a dual inhibitor of COX-2/5-LOX. Anti-inflammatory activity[1]. Pectolinarigenin has potent inhibitory activities on melanogenesis[2].

Hepoxilin a

C20H32O4 (336.23)

Convallatoxin

C29H42O10 (550.2778)

Convallatoxin is a cardenolide glycoside that consists of strophanthidin having a 6-deoxy-alpha-L-mannopyranosyl (L-rhamnosyl) group attached at position 3. It has a role as a vasodilator agent and a metabolite. It is an alpha-L-rhamnoside, a 19-oxo steroid, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid, a steroid lactone and a steroid aldehyde. It is functionally related to a strophanthidin. Convallatoxin is a natural product found in Crossosoma bigelovii, Convallaria keiskei, and other organisms with data available. Convallatoxin is a glycoside extracted from Convallaria majalis. Convallatoxin is also isolated from the trunk bark of Antiaris toxicaria (A15340). A cardenolide glycoside that consists of strophanthidin having a 6-deoxy-alpha-L-mannopyranosyl (L-rhamnosyl) group attached at position 3. D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D013328 - Strophanthins D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents Convallatoxin is a cardiac glycoside isolated from Adonis amurensis Regel et Radde. Convallatoxin ameliorates colitic inflammation via activation of PPARγ and suppression of NF-κB. Convallatoxin is a P-glycoprotein (P-gp) substrate and recognized Val982 as an important amino acid involved in its transport. Convallatoxin is an enhancer of ligand-induced MOR endocytosis with high potency and efficacy. Anti-inflammatory and anti-proliferative properties[1][2][3]. Convallatoxin is a cardiac glycoside isolated from Adonis amurensis Regel et Radde. Convallatoxin ameliorates colitic inflammation via activation of PPARγ and suppression of NF-κB. Convallatoxin is a P-glycoprotein (P-gp) substrate and recognized Val982 as an important amino acid involved in its transport. Convallatoxin is an enhancer of ligand-induced MOR endocytosis with high potency and efficacy. Anti-inflammatory and anti-proliferative properties[1][2][3].

Euxanthone

C13H8O4 (228.0423)

Euxanthone is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1 and 7 and an oxo group at position 9. It has been isolated from Cratoxylum cochinchinense. It has a role as a plant metabolite and a metabolite. It is a member of xanthones and a member of phenols. Euxanthone is a natural product found in Garcinia oblongifolia, Hypericum scabrum, and other organisms with data available. A member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1 and 7 and an oxo group at position 9. It has been isolated from Cratoxylum cochinchinense. Occurs in Mammea americana (mamey), Platonia insignis (bakuri) and Mangifera indica (mango). Euxanthone is found in fruits and mammee apple. Euxanthone is found in fruits. Euxanthone occurs in Mammea americana (mamey), Platonia insignis (bakuri) and Mangifera indica (mango

(+)-Neomenthol

C10H20O (156.1514)

D,l-menthol is a white crystalline solid with a peppermint odor and taste. (NTP, 1992) (+)-menthol is a p-menthan-3-ol which has (1S,2R,5S)-stereochemistry. In contrast to (-)-menthol, the (+)-enantiomer occurs only rarely in nature. It is an enantiomer of a (-)-menthol. (+)-Menthol is a natural product found in Diaporthe amygdali with data available. A p-menthan-3-ol which has (1S,2R,5S)-stereochemistry. In contrast to (-)-menthol, the (+)-enantiomer occurs only rarely in nature. C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent D003879 - Dermatologic Agents > D000982 - Antipruritics (-)-Menthol is a key component of peppermint oil that binds and activates transient receptor potential melastatin 8 (TRPM8), a Ca2+-permeable nonselective cation channel, to increase [Ca2+]i[1]. Antitumor activity[1]. (-)-Menthol is a key component of peppermint oil that binds and activates transient receptor potential melastatin 8 (TRPM8), a Ca2+-permeable nonselective cation channel, to increase [Ca2+]i[1]. Antitumor activity[1]. (-)-Menthol is a key component of peppermint oil that binds and activates transient receptor potential melastatin 8 (TRPM8), a Ca2+-permeable nonselective cation channel, to increase [Ca2+]i[1]. Antitumor activity[1]. (-)-Menthol is a key component of peppermint oil that binds and activates transient receptor potential melastatin 8 (TRPM8), a Ca2+-permeable nonselective cation channel, to increase [Ca2+]i[1]. Antitumor activity[1]. (+)-Neomenthol is a potent miticide. (+)-Neomenthol shows acaricidal activitie with LD50 values of 0.32, 0.256 μg/mL for Dermatophagoides farinae and Dermatophagoides pteronyssinus, respectively[1]. (+)-Neomenthol is a potent miticide. (+)-Neomenthol shows acaricidal activitie with LD50 values of 0.32, 0.256 μg/mL for Dermatophagoides farinae and Dermatophagoides pteronyssinus, respectively[1]. DL-Menthol is a relative configuration of (-)-Menthol. DL-Menthol relates to the activation of GABAA receptor[1]. DL-Menthol is a relative configuration of (-)-Menthol. DL-Menthol relates to the activation of GABAA receptor[1]. DL-Menthol is a relative configuration of (-)-Menthol. DL-Menthol relates to the activation of GABAA receptor[1]. Menthol is a natural analgesic compound. Menthol could cause a feeling of coolness due to stimulation of ‘cold’ receptors by inhibiting Ca++ currents of neuronal membranes[1]. Menthol is a natural analgesic compound. Menthol could cause a feeling of coolness due to stimulation of ‘cold’ receptors by inhibiting Ca++ currents of neuronal membranes[1].

fludrocortisone

C23H31O6F (422.2105)

C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials CONFIDENCE standard compound; EAWAG_UCHEM_ID 3240 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Oseltamivir

C16H28N2O4 (312.2049)

A cyclohexenecarboxylate ester that is the ethyl ester of oseltamivir acid. An antiviral prodrug (it is hydrolysed to the active free carboxylic acid in the liver), it is used to slow the spread of influenza. J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AH - Neuraminidase inhibitors COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000890 - Anti-Infective Agents > D000998 - Antiviral Agents C254 - Anti-Infective Agent > C281 - Antiviral Agent D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.

Salmeterol

C25H37NO4 (415.2722)

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

clotrimazole

C22H17ClN2 (344.108)

G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids > G01AF - Imidazole derivatives A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations > A01AB - Antiinfectives and antiseptics for local oral treatment D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use > D01AC - Imidazole and triazole derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D065088 - Steroid Synthesis Inhibitors D004791 - Enzyme Inhibitors > D065088 - Steroid Synthesis Inhibitors > D058888 - 14-alpha Demethylase Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent CONFIDENCE standard compound; INTERNAL_ID 2689 CONFIDENCE standard compound; INTERNAL_ID 8549

thiamphenicol

C12H15Cl2NO5S (355.0048)

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

ATOVAQUONE

C22H19ClO3 (366.1023)

P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01A - Agents against amoebiasis and other protozoal diseases D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent D004791 - Enzyme Inhibitors

L-Cysteinesulfinic acid

C3H7NO4S (153.0096)

L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1]. L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1].

Guanidinosuccinic acid

C5H9N3O4 (175.0593)

Guanidinosuccinic acid is a nitrogenous metabolite.

L-Kynurenine

C10H12N2O3 (208.0848)

A kynurenine that has L configuration. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; YGPSJZOEDVAXAB-QMMMGPOBSA-N_STSL_0006_L-Kynurenine_2000fmol_180416_S2_LC02_MS02_52; 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. L-Kynurenine is a metabolite of the amino acid L-tryptophan. L-Kynurenine is an aryl hydrocarbon receptor agonist.

BROMPHENIRAMINE

C16H19BrN2 (318.0732)

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

clofazimine

C27H22Cl2N4 (472.1221)

J - Antiinfectives for systemic use > J04 - Antimycobacterials > J04B - Drugs for treatment of lepra > J04BA - Drugs for treatment of lepra D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007917 - Leprostatic Agents COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C254 - Anti-Infective Agent > C258 - Antibiotic D000893 - Anti-Inflammatory Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

formoterol

C19H24N2O4 (344.1736)

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

Linopirdine

C26H21N3O (391.1685)

N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D002317 - Cardiovascular Agents > D026902 - Potassium Channel Blockers D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker D020011 - Protective Agents Same as: D04741

methoxamine

C11H17NO3 (211.1208)

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 D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents

Milrinone

C12H9N3O (211.0746)

CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 869; ORIGINAL_PRECURSOR_SCAN_NO 865 C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CE - Phosphodiesterase inhibitors D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors > D058987 - Phosphodiesterase 3 Inhibitors C78274 - Agent Affecting Cardiovascular System > C78322 - Cardiotonic Agent D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents C471 - Enzyme Inhibitor > C744 - Phosphodiesterase Inhibitor D020011 - Protective Agents > D002316 - Cardiotonic Agents CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 859; ORIGINAL_PRECURSOR_SCAN_NO 857 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 857; ORIGINAL_PRECURSOR_SCAN_NO 854 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 861; ORIGINAL_PRECURSOR_SCAN_NO 858 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 861; ORIGINAL_PRECURSOR_SCAN_NO 859 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 863; ORIGINAL_PRECURSOR_SCAN_NO 859 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1584; ORIGINAL_PRECURSOR_SCAN_NO 1582 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1580; ORIGINAL_PRECURSOR_SCAN_NO 1578 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1589; ORIGINAL_PRECURSOR_SCAN_NO 1588 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1605; ORIGINAL_PRECURSOR_SCAN_NO 1603 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1600; ORIGINAL_PRECURSOR_SCAN_NO 1599 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1581; ORIGINAL_PRECURSOR_SCAN_NO 1580

Moxifloxacin

C21H24FN3O4 (401.1751)

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 COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Nelfinavir

C32H45N3O4S (567.3131)

J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AE - Protease inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D000084762 - Viral Protease Inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D044966 - Anti-Retroviral Agents C471 - Enzyme Inhibitor > C783 - Protease Inhibitor > C97366 - HIV Protease Inhibitor C254 - Anti-Infective Agent > C281 - Antiviral Agent > C1660 - Anti-HIV Agent D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors

chlorzoxazone

C7H4ClNO2 (168.9931)

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

Beclometasone dipropionate

C28H37ClO7 (520.2228)

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

mefloquine

C17H16F6N2O (378.1167)

P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01B - Antimalarials > P01BC - Methanolquinolines D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents COVID info from clinicaltrials, clinicaltrial Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent

Propyl gallate

C10H12O5 (212.0685)

CONFIDENCE standard compound; INTERNAL_ID 323; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3582; ORIGINAL_PRECURSOR_SCAN_NO 3580 D020011 - Protective Agents > D000975 - Antioxidants CONFIDENCE standard compound; INTERNAL_ID 323; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3578; ORIGINAL_PRECURSOR_SCAN_NO 3575 CONFIDENCE standard compound; INTERNAL_ID 323; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3586; ORIGINAL_PRECURSOR_SCAN_NO 3583 CONFIDENCE standard compound; INTERNAL_ID 323; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3565; ORIGINAL_PRECURSOR_SCAN_NO 3561 CONFIDENCE standard compound; INTERNAL_ID 323; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3643; ORIGINAL_PRECURSOR_SCAN_NO 3639 CONFIDENCE standard compound; INTERNAL_ID 323; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3577; ORIGINAL_PRECURSOR_SCAN_NO 3574 Propyl gallate is a common food antioxidant. Propyl gallate can inhibit the production of acrolein, glyoxal and methylglyoxal[1][2]. Propyl gallate is a common food antioxidant. Propyl gallate can inhibit the production of acrolein, glyoxal and methylglyoxal[1][2].

acetazolamide

C4H6N4O3S2 (221.9881)

S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01EC - Carbonic anhydrase inhibitors D004791 - Enzyme Inhibitors > D002257 - Carbonic Anhydrase Inhibitors D002491 - Central Nervous System Agents > D000927 - Anticonvulsants C471 - Enzyme Inhibitor > C29577 - Carbonic Anhydrase Inhibitor D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic D045283 - Natriuretic Agents > D004232 - Diuretics CONFIDENCE standard compound; INTERNAL_ID 366; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2118; ORIGINAL_PRECURSOR_SCAN_NO 2116 CONFIDENCE standard compound; INTERNAL_ID 366; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2116; ORIGINAL_PRECURSOR_SCAN_NO 2114 CONFIDENCE standard compound; INTERNAL_ID 366; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2122; ORIGINAL_PRECURSOR_SCAN_NO 2121 INTERNAL_ID 366; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2122; ORIGINAL_PRECURSOR_SCAN_NO 2121 CONFIDENCE standard compound; INTERNAL_ID 366; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2106; ORIGINAL_PRECURSOR_SCAN_NO 2104 CONFIDENCE standard compound; INTERNAL_ID 366; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2172; ORIGINAL_PRECURSOR_SCAN_NO 2170 CONFIDENCE standard compound; INTERNAL_ID 366; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2116; ORIGINAL_PRECURSOR_SCAN_NO 2112 CONFIDENCE standard compound; INTERNAL_ID 366; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4436; ORIGINAL_PRECURSOR_SCAN_NO 4434 CONFIDENCE standard compound; INTERNAL_ID 366; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4453; ORIGINAL_PRECURSOR_SCAN_NO 4450 CONFIDENCE standard compound; INTERNAL_ID 366; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4473; ORIGINAL_PRECURSOR_SCAN_NO 4469 CONFIDENCE standard compound; INTERNAL_ID 366; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4469; ORIGINAL_PRECURSOR_SCAN_NO 4466 CONFIDENCE standard compound; INTERNAL_ID 366; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4488; ORIGINAL_PRECURSOR_SCAN_NO 4483 CONFIDENCE standard compound; INTERNAL_ID 366; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4487; ORIGINAL_PRECURSOR_SCAN_NO 4484

4-heptenoic acid

C7H12O2 (128.0837)

6-Hydroxykynurenic acid

C10H7NO4 (205.0375)

Fumitremorgin C

C22H25N3O3 (379.1896)

An organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi. A potent and specific inhibitor of the breast cancer resistance protein multidrug transporter.

Planinin

C21H22O6 (370.1416)

decanol

C10H22O (158.1671)

fludrocortisone

C21H29FO5 (380.1999)

H - Systemic hormonal preparations, excl. sex hormones and insulins > H02 - Corticosteroids for systemic use > H02A - Corticosteroids for systemic use, plain > H02AA - Mineralocorticoids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents

DNDS

C14H10N2O10S2 (429.9777)

Methyltrienolone

C19H24O2 (284.1776)

C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone

N-phenylanthranilic acid

C13H11NO2 (213.079)

D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002491 - Central Nervous System Agents > D000700 - Analgesics D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents

RESAZURIN

C12H7NO4 (229.0375)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents

Piral

C6H6O3 (126.0317)

D020011 - Protective Agents > D000975 - Antioxidants Pyrogallol is a polyphenol compound, which has anti-fungal and anti-psoriatic properties. Pyrogallol is a reductant that is able to generate free radicals, in particular superoxide anions. Pyrogallol is a polyphenol compound, which has anti-fungal and anti-psoriatic properties. Pyrogallol is a reductant that is able to generate free radicals, in particular superoxide anions.

Euxanthone

C13H8O4 (228.0423)

A natural product found in Cratoxylum cochinchinense.

Antak

C10H22O (158.1671)

520-12-7

C17H14O6 (314.079)

Pectolinarigenin is a dual inhibitor of COX-2/5-LOX. Anti-inflammatory activity[1]. Pectolinarigenin has potent inhibitory activities on melanogenesis[2]. Pectolinarigenin is a dual inhibitor of COX-2/5-LOX. Anti-inflammatory activity[1]. Pectolinarigenin has potent inhibitory activities on melanogenesis[2]. Pectolinarigenin is a dual inhibitor of COX-2/5-LOX. Anti-inflammatory activity[1]. Pectolinarigenin has potent inhibitory activities on melanogenesis[2].

3778-29-8

C10H7NO4 (205.0375)

Tiliroside

C30H26O13 (594.1373)

Tribuloside is a glycosyloxyflavone that is kaempferol attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone, a cinnamate ester, a trihydroxyflavone and a monosaccharide derivative. It is functionally related to a kaempferol and a trans-4-coumaric acid. Tiliroside is a natural product found in Phlomoides spectabilis, Anaphalis contorta, and other organisms with data available. A glycosyloxyflavone that is kaempferol attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Tiliroside, a glycosidic flavonoid, possesses anti-diabetic activities. Tiliroside is a noncompetitive inhibitor of α-amylase with a Ki value of 84.2? μM. Tiliroside inhibits carbohydrate digestion and glucose absorption in the gastrointestinal tract[1]. Tiliroside, a glycosidic flavonoid, possesses anti-diabetic activities. Tiliroside is a noncompetitive inhibitor of α-amylase with a Ki value of 84.2? μM. Tiliroside inhibits carbohydrate digestion and glucose absorption in the gastrointestinal tract[1]. Tribuloside is a flavonoid that can be isolated from Tribulus terrestris L[1]. Tribuloside exhibits anti-mycobacterial activity against the non-pathogenic Mycobacterium species with a minimum inhibitory concentration (MIC) of 5.0 mg/mL. Tribuloside has 1,1-diphenyl-2-picrylhydrazyl radical scavenging activity[2]. Tribuloside is a flavonoid that can be isolated from Tribulus terrestris L[1]. Tribuloside exhibits anti-mycobacterial activity against the non-pathogenic Mycobacterium species with a minimum inhibitory concentration (MIC) of 5.0 mg/mL. Tribuloside has 1,1-diphenyl-2-picrylhydrazyl radical scavenging activity[2].

4,4-Diphenylmethane diisocyanate

C15H10N2O2 (250.0742)

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amodiaquine

C20H22ClN3O (355.1451)

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

FLUNISOLIDE

C24H31FO6 (434.2105)

R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03B - Other drugs for obstructive airway diseases, inhalants > R03BA - Glucocorticoids R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AD - Corticosteroids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents D000893 - Anti-Inflammatory Agents

Ibutilide

C20H36N2O3S (384.2447)

C - Cardiovascular system > C01 - Cardiac therapy > C01B - Antiarrhythmics, class i and iii > C01BD - Antiarrhythmics, class iii C78274 - Agent Affecting Cardiovascular System > C47793 - Antiarrhythmic Agent D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents C93038 - Cation Channel Blocker

Zanamivir

C12H20N4O7 (332.1332)

J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AH - Neuraminidase inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents C254 - Anti-Infective Agent > C281 - Antiviral Agent D004791 - Enzyme Inhibitors

Fludrocortisone acetate

C23H31FO6 (422.2105)

C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

isoetarine

C13H21NO3 (239.1521)

R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03C - Adrenergics for systemic use > R03CC - Selective beta-2-adrenoreceptor agonists R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03A - Adrenergics, inhalants > R03AC - Selective beta-2-adrenoreceptor agonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents

(1S,2S,4R)-Limonene-1,2-diol

C10H18O2 (170.1307)

ipratropium

C20H30NO3+ (332.2226)

D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents

4,4-dinitrostilbene-2,2-disulfonic acid

C14H10N2O10S2 (429.9777)

iodide

I- (126.9045)

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homoserine lactone

C4H7NO2 (101.0477)

A butan-4-olide having an amino substituent at the 2-position.

Lariam

C17H16F6N2O (378.1167)

P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01B - Antimalarials > P01BC - Methanolquinolines D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Fenamic acid

C13H11NO2 (213.079)

D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002491 - Central Nervous System Agents > D000700 - Analgesics D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents

Zoxazolamine

C7H5ClN2O (168.009)

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

Celestone

C22H29FO5 (392.1999)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents D000893 - Anti-Inflammatory Agents

Ulifloxacin

C16H16FN3O3S (349.0896)

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

(+)-Fargesin

C21H22O6 (370.1416)

Epothilone A

C26H39NO6S (493.2498)

An epithilone that is epothilone C in which the double bond in the macrocyclic lactone ring has been oxidised to the corresponding epoxide (the 13R,14S diastereoisomer). C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C273 - Antimitotic Agent D050258 - Mitosis Modulators > D050256 - Antimitotic Agents > D050257 - Tubulin Modulators D000970 - Antineoplastic Agents > D050256 - Antimitotic Agents Epothilone A is a competitive inhibitor of the binding of [3H] paclitaxel to tubulin polymers, with a Ki of 0.6-1.4 μM.

N-(3-Oxododecanoyl)homoserine lactone

C16H27NO4 (297.194)