Gene Association: CYP3A5

Arenobufagin

C24H32O6 (416.2199)

Arenobufagin is a natural product found in Bufo gargarizans, Bufotes viridis, and other organisms with data available. D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002018 - Bufanolides Arenobufagin is a natural bufadienolide from toad venom; has potent antineoplastic activity against HCC HepG2 cells as well as corresponding multidrug-resistant HepG2/ADM cells. IC50 value: Target: in vitro: arenobufagin induced mitochondria-mediated apoptosis in HCC cells, with decreasing mitochondrial potential, as well as increasing Bax/Bcl-2 expression ratio, Bax translocation from cytosol to mitochondria. Arenobufagin also induced autophagy in HepG2/ADM cells. Autophagy-specific inhibitors (3-methyladenine, chloroquine and bafilomycin A1) or Beclin1 and Atg 5 small interfering RNAs (siRNAs) enhanced arenobufagin-induced apoptosis, indicating that arenobufagin-mediated autophagy may protect HepG2/ADM cells from undergoing apoptotic cell death [1]. arenobufagin inhibited vascular endothelial growth factor (VEGF)-induced viability, migration, invasion and tube formation in human umbilical vein endothelial cells (HUVECs) in vitro [2]. Arenobufagin blocked the Na+/K+ pump current in a dose-dependent manner with a half-maximal concentration of 0.29 microM and a Hill coefficient of 1.1 [3]. in vivo: arenobufagin inhibited the growth of HepG2/ADM xenograft tumors, which were associated with poly (ADP-ribose) polymerase cleavage, light chain 3-II activation and mTOR inhibition [1]. Arenobufagin also suppressed sprouting formation from VEGF-treated aortic rings in an ex vivo model [2]. Arenobufagin is a natural bufadienolide from toad venom; has potent antineoplastic activity against HCC HepG2 cells as well as corresponding multidrug-resistant HepG2/ADM cells. IC50 value: Target: in vitro: arenobufagin induced mitochondria-mediated apoptosis in HCC cells, with decreasing mitochondrial potential, as well as increasing Bax/Bcl-2 expression ratio, Bax translocation from cytosol to mitochondria. Arenobufagin also induced autophagy in HepG2/ADM cells. Autophagy-specific inhibitors (3-methyladenine, chloroquine and bafilomycin A1) or Beclin1 and Atg 5 small interfering RNAs (siRNAs) enhanced arenobufagin-induced apoptosis, indicating that arenobufagin-mediated autophagy may protect HepG2/ADM cells from undergoing apoptotic cell death [1]. arenobufagin inhibited vascular endothelial growth factor (VEGF)-induced viability, migration, invasion and tube formation in human umbilical vein endothelial cells (HUVECs) in vitro [2]. Arenobufagin blocked the Na+/K+ pump current in a dose-dependent manner with a half-maximal concentration of 0.29 microM and a Hill coefficient of 1.1 [3]. in vivo: arenobufagin inhibited the growth of HepG2/ADM xenograft tumors, which were associated with poly (ADP-ribose) polymerase cleavage, light chain 3-II activation and mTOR inhibition [1]. Arenobufagin also suppressed sprouting formation from VEGF-treated aortic rings in an ex vivo model [2].

Bufotalin

C26H36O6 (444.2512)

Bufotalin is a steroid lactone. It is functionally related to a bufanolide. Bufotalin is a natural product found in Bufo gargarizans, Duttaphrynus melanostictus Bufotalin is a cardiotoxic bufanolide steroid, cardiac glycoside analogue, secreted by a number of toad species.[2][3] Bufotalin can be extracted from the skin parotoid glands of several types of toad. Rhinella marina (Cane toad), Rhaebo guttatus (Smooth-sided toad), Bufo melanostictus (Asian toad), and Bufo bufo (common European toad) are sources of bufotalin. Traditional medicine Bufotalin is part of Ch'an Su, a traditional Chinese medicine used for cancer. It is also known as Venenum Bufonis or senso (Japanese).[5] Toxicity Specifically, in cats the lethal median dose is 0.13 mg/kg.[1] and in dogs is 0.36 mg/kg (intravenous).[6] Knowing this it is advisable to monitor those functions continuously using an EKG. As there is no antidote against bufotalin all occurring symptoms need to be treated separately or if possible in combination with others. To increase the clearance theoretically, due to the similarities with digitoxin, cholestyramine, a bile salt, might help.[6] Recent animal studies have shown that taurine restores cardiac functions.[7] Symptomatic measures include lignocaine, atropine and phenytoin for cardiac toxicity and intravenous potassium compounds to correct hyperkalaemia from its effect on the Na+/K+ ATPase pump.[6] Pharmacology and mechanism of action After a single intravenous injection, bufotalin gets quickly distributed and eliminated from the blood plasma with a half-time of 28.6 minutes and a MRT of 14.7 min. After 30 minutes after an administration of bufotalin, the concentrations within the brain and lungs are significantly higher than those in blood and other tissues.[8] It also increases cancer cell's susceptibility to apoptosis via TNF-α signalling by the BH3 interacting domain death agonist and STAT proteins.[9] Bufotalin induces apoptosis in vitro in human hepatocellular carcinoma Hep 3B cells and might involve caspases and apoptosis inducing factor (AIF).[10] The use of bufotalin as a cancer treating compound is still in the experimental phase. It also arrests cell cycle at G(2)/M, by up- and down- regulation of several enzymes. Bufotalin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=471-95-4 (retrieved 2024-06-29) (CAS RN: 471-95-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Bufotalin is a steroid lactone isolated from Venenum Bufonis with potently antitumor activities. Bufotalin induces cancer cell apoptosis and also induces endoplasmic reticulum (ER) stress activation[1][2]. Bufotalin is a steroid lactone isolated from Venenum Bufonis with potently antitumor activities. Bufotalin induces cancer cell apoptosis and also induces endoplasmic reticulum (ER) stress activation[1][2].

Gamabufogenin

C24H34O5 (402.2406)

Gamabufogenin is a steroid lactone. It is functionally related to a bufanolide. Gamabufotalin is a natural product found in Bufotes viridis, Bufo, and other organisms with data available. D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002018 - Bufanolides Gamabufotalin (Gamabufagin), a main active compound isolated from Chinese medicine Chansu, has been shown to strongly inhibit cancer cell growth and inflammatory response. Gamabufotalin could inhibite angiogenesis by inhibiting the activation of VEGFR-2 signaling pathways. Gamabufotalin (Gamabufagin), a main active compound isolated from Chinese medicine Chansu, has been shown to strongly inhibit cancer cell growth and inflammatory response. Gamabufotalin could inhibite angiogenesis by inhibiting the activation of VEGFR-2 signaling pathways.

Mesaconitine

C33H45NO11 (631.2992)

Mesaconitine is a diterpenoid. Mesaconitine is a natural product found in Aconitum anthora, Aconitum napellus, and other organisms with data available. Origin: Plant; SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid Annotation level-1 Mesaconitine is the main active component of genus aconitum plants. IC50 value: Target: in vitro: In HUVECs, 30 microM mesaconitine increased the [Ca(2+)](i) level in the presence of extracellular CaCl(2) and NaCl, and the response was inhibited by KBR7943. Mesaconitine increased intracellular Na(+) concentration level in HUVECs. The [Ca(2+)](i) response by mesaconitine was inhibited by 100 microM D-tubocurarine [1]. Mesaconitine at 30 microM inhibited 3 microM phenylephrine-induced contraction in the endothelium-intact, but not endothelium-denuded, aortic rings [2]. MA promoted the alpha-MT-induced decrease in NE levels in hippocampus, medulla oblongata plus pons and spinal cord [3]. Mesaconitine is the main active component of genus aconitum plants. IC50 value: Target: in vitro: In HUVECs, 30 microM mesaconitine increased the [Ca(2+)](i) level in the presence of extracellular CaCl(2) and NaCl, and the response was inhibited by KBR7943. Mesaconitine increased intracellular Na(+) concentration level in HUVECs. The [Ca(2+)](i) response by mesaconitine was inhibited by 100 microM D-tubocurarine [1]. Mesaconitine at 30 microM inhibited 3 microM phenylephrine-induced contraction in the endothelium-intact, but not endothelium-denuded, aortic rings [2]. MA promoted the alpha-MT-induced decrease in NE levels in hippocampus, medulla oblongata plus pons and spinal cord [3].

Coumarin

C9H6O2 (146.0368)

Coumarin appears as colorless crystals, flakes or colorless to white powder with a pleasant fragrant vanilla odor and a bitter aromatic burning taste. (NTP, 1992) Coumarin is a chromenone having the keto group located at the 2-position. It has a role as a fluorescent dye, a plant metabolite and a human metabolite. Coumarin is a natural product found in Eupatorium cannabinum, Eupatorium japonicum, and other organisms with data available. Coumarin is o hydroxycinnamic acid. Pleasant smelling compound found in many plants and released on wilting. Has anticoagulant activity by competing with Vitamin K. Coumarin is a chemical compound/poison found in many plants, notably in high concentration in the tonka bean, woodruff, and bison grass. It has a sweet scent, readily recognised as the scent of newly-mown hay. It has clinical value as the precursor for several anticoagulants, notably warfarin. --Wikipedia. Coumarins, as a class, are comprised of numerous naturally occurring benzo-alpha-pyrone compounds with important and diverse physiological activities. The parent compound, coumarin, occurs naturally in many plants, natural spices, and foods such as tonka bean, cassia (bastard cinnamon or Chinese cinnamon), cinnamon, melilot (sweet clover), green tea, peppermint, celery, bilberry, lavender, honey (derived both from sweet clover and lavender), and carrots, as well as in beer, tobacco, wine, and other foodstuffs. Coumarin concentrations in these plants, spices, and foods range from <1 mg/kg in celery, 7000 mg/kg in cinnamon, and up to 87,000 mg/kg in cassia. An estimate of human exposure to coumarin from the diet has been calculated to be 0.02 mg/kg/day. Coumarin is used as an additive in perfumes and fragranced consumer products at concentrations ranging from <0.5\\\\% to 6.4\\\\% in fine fragrances to <0.01\\\\% in detergents. An estimate for systemic exposure of humans from the use of fragranced cosmetic products is 0.04 mg/kg BW/day, assuming complete dermal penetration. The use of coumarin as a food additive was banned by the FDA in 1954 based on reports of hepatotoxicity in rats. Due to its potential hepatotoxic effects in humans, the European Commission restricted coumarin from naturals as a direct food additive to 2 mg/kg food/day, with exceptions granting higher levels for alcoholic beverages, caramel, chewing gum, and certain traditional foods. In addition to human exposure to coumarin from dietary sources and consumer products, coumarin is also used clinically as an antineoplastic and for the treatment of lymphedema and venous insufficiency. Exposure ranges from 11 mg/day for consumption of natural food ingredients to 7 g/day following clinical administration. Although adverse effects in humans following coumarin exposure are rare, and only associated with clinical doses, recent evidence indicates coumarin causes liver tumors in rats and mice and Clara cell toxicity and lung tumors in mice. The multiple effects as well as the ongoing human exposure to coumarin have resulted in a significant research effort focused on understanding the mechanism of coumarin induced toxicity/carcinogenicity and its human relevance. These investigations have revealed significant species differences in coumarin metabolism and toxicity such that the mechanism of coumarin induced effects in rodents, and the relevance of these findings for the safety assessment of coumarin exposure in humans are now better understood. In October 2004, the European Food Safety Authority (EFSA, 2004) reviewed coumarin to establish a tolerable daily intake (TDI) in foods. EFSA issued an opinion indicating that coumarin is not genotoxic, and that a threshold approach to safety assessment was most appropriate. EFSA recommended a TDI of 0 to 0.1 mg/kg BW/day. Including dietary contributions, the total human exposure is estimated to be 0.06 mg/kg/day. As a pharmaceutical, coumarin has been used in diverse applications with a wide variety of dosing regimens. Unlike coumadin and ... Coumarin belongs to the class of chemicals known as chromenones. Specifically it is a chromenone having the keto group located at the 2-position. A chromenone is a benzene molecule with two adjacent hydrogen atoms replaced by a lactone-like chain forming a second six-membered heterocycle that shares two carbons with the benzene ring. Coumarin is also described as a benzopyrone and is considered as a lactone. Coumarin is a colorless crystalline solid with a bitter taste and sweet odor resembling the scent of vanilla or the scent of newly-mowed or recently cut hay. It is a chemical poison found in many plants where it may serve as a chemical defense against predators. Coumarin occurs naturally in many plants and foods such as the tonka bean, woodruff, bison grass, cassia (bastard cinnamon or Chinese cinnamon), cinnamon, melilot (sweet clover), green tea, peppermint, celery, bilberry, lavender, honey (derived both from sweet clover and lavender), and carrots, as well as in beer, tobacco, wine, and other foodstuffs. Coumarin concentrations in these plants, spices, and foods range from <1 mg/kg in celery, to 7000 mg/kg in cinnamon, and up to 87,000 mg/kg in cassia. An estimate of human exposure to coumarin from the diet has been calculated to be 0.02 mg/kg/day. Coumarin is used as an additive in perfumes and fragranced consumer products at concentrations ranging from <0.5\\\\% To 6.4\\\\% In fine fragrances to <0.01\\\\% In detergents. An estimate for systemic exposure of humans from the use of fragranced cosmetic products is 0.04 mg/kg BW/day, assuming complete dermal penetration. The use of coumarin as a food additive was banned by the FDA in 1954 based on reports of hepatotoxicity in rats. It has clinical value as the precursor for several anticoagulants, notably warfarin. Coumarins, as a class, are comprised of numerous naturally occurring benzo-alpha-pyrone compounds with important and diverse physiological activities. Due to its potential hepatotoxic effects in humans, the European Commission restricted coumarin from naturals as a direct food additive to 2 mg/kg food/day, with exceptions granting higher levels for alcoholic beverages, caramel, chewing gum, and certain traditional foods. In addition to human exposure to coumarin from dietary sources and consumer products, coumarin is also used clinically as an antineoplastic and for the treatment of lymphedema and venous insufficiency. Exposure ranges from 11 mg/day for consumption of natural food ingredients to 7 g/day following clinical administration. Although adverse effects in humans following coumarin exposure are rare, and only associated with clinical doses, recent evidence indicates coumarin causes liver tumors in rats and mice and Clara cell toxicity and lung tumors in mice. The multiple effects as well as the ongoing human exposure to coumarin have resulted in a significant research effort focused on understanding the mechanism of coumarin induced toxicity/carcinogenicity and its human relevance. These investigations have revealed significant species differences in coumarin metabolism and toxicity such that the mechanism of coumarin induced effects in rodents, and the relevance of these findings for the safety assessment of coumarin exposure in humans are now better understood. In October 2004, the European Food Safety Authority (EFSA, 2004) reviewed coumarin to establish a tolerable daily intake (TDI) in foods. EFSA issued an opinion indicating that coumarin is not genotoxic, and that a threshold approach to safety assessment was most appropriate. EFSA recommended a TDI of 0 to 0.1 Mg/kg BW/day. Including dietary contributions, the total human exposure is estimated to be 0.06 Mg/kg/day. As a pharmaceutical, coumarin has been used in diverse applications with a wide variety of dosing regimens. Unlike coumadin and other coumarin derivatives, coumarin has no anti-coagulant activity. However, at low doses (typically 7 to 10 mg/day), coumarin has been used as a venotonic to promote... C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent A chromenone having the keto group located at the 2-position. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS [Raw Data] CB013_Coumarin_pos_20eV_CB000008.txt [Raw Data] CB013_Coumarin_pos_30eV_CB000008.txt [Raw Data] CB013_Coumarin_pos_10eV_CB000008.txt [Raw Data] CB013_Coumarin_pos_50eV_CB000008.txt [Raw Data] CB013_Coumarin_pos_40eV_CB000008.txt Coumarin is the primary bioactive ingredient in Radix Glehniae, named Beishashen in China, which possesses many pharmacological activities, including anticancer, anti-inflammation and antivirus activities. Coumarin is the primary bioactive ingredient in Radix Glehniae, named Beishashen in China, which possesses many pharmacological activities, including anticancer, anti-inflammation and antivirus activities.

Schizandrin

C24H32O7 (432.2148)

A polyphenol metabolite detected in biological fluids [PhenolExplorer] Schisandrin (Schizandrin), a dibenzocyclooctadiene lignan, is isolated from the fruit of Schisandra chinensis Baill. Schisandrin exhibits antioxidant, hepatoprotective, anti-cancer and anti-inflammatory activities. Schisandrin also can reverses memory impairment in rats[1][2][3]. Schisandrin (Schizandrin), a dibenzocyclooctadiene lignan, is isolated from the fruit of Schisandra chinensis Baill. Schisandrin exhibits antioxidant, hepatoprotective, anti-cancer and anti-inflammatory activities. Schisandrin also can reverses memory impairment in rats[1][2][3].

Ginsenoside F1

C36H62O9 (638.4394)

Ginsenoside F1 is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite and an apoptosis inhibitor. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a ginsenoside, a tetracyclic triterpenoid, a 6alpha-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane. Ginsenoside F1 is a natural product found in Panax ginseng, Panax notoginseng, and Gynostemma yixingense with data available. Ginsenoside F1 is found in tea. Ginsenoside F1 is isolated from Panax species. Isolated from Panax subspecies Ginsenoside F1 is found in tea. Ginsenoside F1, an enzymatically modified derivative of Ginsenoside Rg1, demonstrates competitive inhibition of CYP3A4 activity and weaker inhibition of CYP2D6 activity. Ginsenoside F1, an enzymatically modified derivative of Ginsenoside Rg1, demonstrates competitive inhibition of CYP3A4 activity and weaker inhibition of CYP2D6 activity.

Tacrolimus

C44H69NO12 (803.482)

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

Lovastatin

C24H36O5 (404.2563)

Lovastatin is a fatty acid ester that is mevastatin carrying an additional methyl group on the carbobicyclic skeleton. It is used in as an anticholesteremic drug and has been found in fungal species such as Aspergillus terreus and Pleurotus ostreatus (oyster mushroom). It has a role as an Aspergillus metabolite, a prodrug, an anticholesteremic drug and an antineoplastic agent. It is a polyketide, a statin (naturally occurring), a member of hexahydronaphthalenes, a delta-lactone and a fatty acid ester. It is functionally related to a (S)-2-methylbutyric acid and a mevastatin. Lovastatin, also known as the brand name product Mevacor, is a lipid-lowering drug and fungal metabolite derived synthetically from a fermentation product of Aspergillus terreus. Originally named Mevinolin, lovastatin belongs to the statin class of medications, which are used to lower the risk of cardiovascular disease and manage abnormal lipid levels by inhibiting the endogenous production of cholesterol in the liver. More specifically, statin medications competitively inhibit the enzyme hydroxymethylglutaryl-coenzyme A (HMG-CoA) Reductase, which catalyzes the conversion of HMG-CoA to mevalonic acid and is the third step in a sequence of metabolic reactions involved in the production of several compounds involved in lipid metabolism and transport including cholesterol, low-density lipoprotein (LDL) (sometimes referred to as "bad cholesterol"), and very low-density lipoprotein (VLDL). Prescribing of statin medications is considered standard practice following any cardiovascular events and for people with a moderate to high risk of development of CVD, such as those with Type 2 Diabetes. The clear evidence of the benefit of statin use coupled with very minimal side effects or long term effects has resulted in this class becoming one of the most widely prescribed medications in North America. Lovastatin and other drugs from the statin class of medications including [atorvastatin], [pravastatin], [rosuvastatin], [fluvastatin], and [simvastatin] are considered first-line options for the treatment of dyslipidemia. Increasing use of the statin class of drugs is largely due to the fact that cardiovascular disease (CVD), which includes heart attack, atherosclerosis, angina, peripheral artery disease, and stroke, has become a leading cause of death in high-income countries and a major cause of morbidity around the world. Elevated cholesterol levels, and in particular, elevated low-density lipoprotein (LDL) levels, are an important risk factor for the development of CVD. Use of statins to target and reduce LDL levels has been shown in a number of landmark studies to significantly reduce the risk of development of CVD and all-cause mortality. Statins are considered a cost-effective treatment option for CVD due to their evidence of reducing all-cause mortality including fatal and non-fatal CVD as well as the need for surgical revascularization or angioplasty following a heart attack. Evidence has shown that even for low-risk individuals (with <10\\\\% risk of a major vascular event occurring within 5 years) statins cause a 20\\\\%-22\\\\% relative reduction in major cardiovascular events (heart attack, stroke, coronary revascularization, and coronary death) for every 1 mmol/L reduction in LDL without any significant side effects or risks. While all statin medications are considered equally effective from a clinical standpoint, [rosuvastatin] is considered the most potent; doses of 10 to 40mg [rosuvastatin] per day were found in clinical studies to result in a 45.8\\\\% to 54.6\\\\% decrease in LDL cholesterol levels, while lovastatin has been found to have an average decrease in LDL-C of 25-40\\\\%. Potency is thought to correlate to tissue permeability as the more lipophilic statins such as lovastatin are thought to enter endothelial cells by passive diffusion, as opposed to hydrophilic statins such as [pravastatin] and [rosuvastatin] which are taken up into hepatocytes through OATP1B1 (org... Lovastatin is a cholesterol-lowering agent that belongs to the class of medications called statins. It was the second agent of this class discovered. It was discovered by Alfred Alberts and his team at Merck in 1978 after screening only 18 compounds over 2 weeks. The agent, also known as mevinolin, was isolated from the fungi Aspergillus terreus. Research on this compound was suddenly shut down in 1980 and the drug was not approved until 1987. Interesting, Akira Endo at Sankyo Co. (Japan) patented lovastatin isolated from Monascus ruber four months before Merck. Lovastatin was found to be 2 times more potent than its predecessor, mevastatin, the first discovered statin. Like mevastatin, lovastatin is structurally similar to hydroxymethylglutarate (HMG), a substituent of HMG-Coenzyme A (HMG-CoA), a substrate of the cholesterol biosynthesis pathway via the mevalonic acid pathway. Lovastatin is a competitive inhibitor of HMG-CoA reductase with a binding affinity 20,000 times greater than HMG-CoA. Lovastatin differs structurally from mevastatin by a single methyl group at the 6 position. Lovastatin is a prodrug that is activated by in vivo hydrolysis of the lactone ring. It, along with mevastatin, has served as one of the lead compounds for the development of the synthetic compounds used today. A fatty acid ester that is mevastatin carrying an additional methyl group on the carbobicyclic skeleton. It is used in as an anticholesteremic drug and has been found in fungal species such as Aspergillus terreus and Pleurotus ostreatus (oyster mushroom). C - Cardiovascular system > C10 - Lipid modifying agents > C10A - Lipid modifying agents, plain > C10AA - Hmg coa reductase inhibitors D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D000924 - Anticholesteremic Agents D004791 - Enzyme Inhibitors > D019161 - Hydroxymethylglutaryl-CoA Reductase Inhibitors C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent C471 - Enzyme Inhibitor > C1655 - HMG-CoA Reductase Inhibitor D009676 - Noxae > D000963 - Antimetabolites CONFIDENCE standard compound; EAWAG_UCHEM_ID 3139 CONFIDENCE standard compound; INTERNAL_ID 2212 Lovastatin is a cell-permeable HMG-CoA reductase inhibitor used to lower cholesterol. Lovastatin is a cell-permeable HMG-CoA reductase inhibitor used to lower cholesterol.

Galantamine

C17H21NO3 (287.1521)

Galanthamine is a benzazepine alkaloid isolated from certain species of daffodils. It has a role as an antidote to curare poisoning, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a cholinergic drug, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. It is an organic heterotetracyclic compound, a tertiary amino compound, a benzazepine alkaloid and a benzazepine alkaloid fundamental parent. It is a conjugate base of a galanthamine(1+). Galantamine is a tertiary alkaloid and reversible, competitive inhibitor of the acetylcholinesterase (AChE) enzyme, which is a widely studied therapeutic target used in the treatment of Alzheimers disease. First characterized in the early 1950s, galantamine is a tertiary alkaloid that was extracted from botanical sources, such as Galanthus nivalis. Galantamine was first studied in paralytic and neuropathic conditions, such as myopathies and postpolio paralytic conditions, and for reversal of neuromuscular blockade. Following the discovery of its AChE-inhibiting properties, the cognitive effects of galantamine were studied in a wide variety of psychiatric disorders such as mild cognitive impairment, cognitive impairment in schizophrenia and bipolar disorder, and autism; however, re-development of the drug for Alzheimer’s disease did not commence until the early 1990s due to difficulties in extraction and synthesis. Galantamine blocks the breakdown of acetylcholine in the synaptic cleft, thereby increasing acetylcholine neurotransmission. It also acts as an allosteric modulator of the nicotinic receptor, giving its dual mechanism of action clinical significance. The drug was approved by the FDA in 2001 for the treatment of mild to moderate dementia of the Alzheimers type. As Alzheimers disease is a progressive neurodegenerative disorder, galantamine is not known to alter the course of the underlying dementing process. Galantamine works to block the enzyme responsible for the breakdown of acetylcholine in the synaptic cleft, thereby enhancing cholinergic neuron function and signalling. Under this hypothesized mechanism of action, the therapeutic effects of galantamine may decrease as the disease progression advances and fewer cholinergic neurons remain functionally intact. It is therefore not considered to be a disease-modifying drug. Galantamine is marketed under the brand name Razadyne, and is available as oral immediate- and extended-release tablets and solution. Galantamine is a Cholinesterase Inhibitor. The mechanism of action of galantamine is as a Cholinesterase Inhibitor. Galantamine is an oral acetylcholinesterase inhibitor used for therapy of Alzheimer disease. Galantamine is associated with a minimal rate of serum enzyme elevations during therapy and has not been implicated as a cause of clinically apparent liver injury. Galantamine is a natural product found in Pancratium trianthum, Lycoris sanguinea, and other organisms with data available. A benzazepine derived from norbelladine. It is found in GALANTHUS and other AMARYLLIDACEAE. It is a cholinesterase inhibitor that has been used to reverse the muscular effects of GALLAMINE TRIETHIODIDE and TUBOCURARINE and has been studied as a treatment for ALZHEIMER DISEASE and other central nervous system disorders. See also: Galantamine Hydrobromide (active moiety of). A benzazepine derived from norbelladine. It is found in galanthus and other amaryllidaceae. Galantamine is a cholinesterase inhibitor that has been used to reverse the muscular effects of gallamine triethiodide and tubocurarine, and has been studied as a treatment for Alzheimers disease and other central nervous system disorders. [PubChem] D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010277 - Parasympathomimetics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors N - Nervous system > N06 - Psychoanaleptics > N06D - Anti-dementia drugs > N06DA - Anticholinesterases D002491 - Central Nervous System Agents > D018697 - Nootropic Agents A benzazepine alkaloid isolated from certain species of daffodils. C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D004791 - Enzyme Inhibitors Galanthamine is a potent acetylcholinesterase (AChE) inhibitor with an IC50 of 500 nM. Galanthamine is a potent acetylcholinesterase (AChE) inhibitor with an IC50 of 500 nM.

OJV-VI

C44H70O16 (854.4664)

Ophiopogonin D is a steroid saponin. Ophiopogonin D is a natural product found in Ophiopogon jaburan, Ophiopogon japonicus, and Liriope muscari with data available. Ophiopogonin D, isolated from the tubers of Ophiopogon japonicus, is a rare naturally occurring C29 steroidal glycoside[1]. Ophiopogonin D is a CYP2J3 inducer that significantly inhibits Ang II induced NF-κB nuclear translocation, IκBα down-regulation, intracellular Ca2+ overload and activation of pro-inflammatory cytokines by increasing the expression of CYP2J2/EETs and PPARα in human umbilical vein endothelial cells (HUVECs). Ophiopogonin D has been used to treat inflammatory and cardiovascular diseases for thousands of years[2]. Ophiopogonin D, isolated from the tubers of Ophiopogon japonicus, is a rare naturally occurring C29 steroidal glycoside[1]. Ophiopogonin D is a CYP2J3 inducer that significantly inhibits Ang II induced NF-κB nuclear translocation, IκBα down-regulation, intracellular Ca2+ overload and activation of pro-inflammatory cytokines by increasing the expression of CYP2J2/EETs and PPARα in human umbilical vein endothelial cells (HUVECs). Ophiopogonin D has been used to treat inflammatory and cardiovascular diseases for thousands of years[2]. Ophiopogonin D, isolated from the tubers of Ophiopogon japonicus, is a rare naturally occurring C29 steroidal glycoside[1]. Ophiopogonin D is a CYP2J3 inducer that significantly inhibits Ang II induced NF-κB nuclear translocation, IκBα down-regulation, intracellular Ca2+ overload and activation of pro-inflammatory cytokines by increasing the expression of CYP2J2/EETs and PPARα in human umbilical vein endothelial cells (HUVECs). Ophiopogonin D has been used to treat inflammatory and cardiovascular diseases for thousands of years[2].

Bergamottin

C21H22O4 (338.1518)

Bergomottin is a furanocoumarin. It has a role as a metabolite. Bergamottin is a natural product found in Hansenia forbesii, Citrus hystrix, and other organisms with data available. See also: Lime (Citrus) (part of). D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins A natural product found in Citrus hystrix. Bergamottin is a potent and competitive CYP1A1 inhibitor with a Ki of 10.703 nM. Bergamottin is a potent and competitive CYP1A1 inhibitor with a Ki of 10.703 nM.

Digoxin

C41H64O14 (780.4296)

Digoxin appears as clear to white crystals or white crystalline powder. Odorless. Used as a cardiotonic drug. (EPA, 1998) Digoxin is a cardenolide glycoside that is digitoxin beta-hydroxylated at C-12. A cardiac glycoside extracted from the foxglove plant, Digitalis lanata, it is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation, but the margin between toxic and therapeutic doses is small. It has a role as an epitope, an anti-arrhythmia drug, a cardiotonic drug and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a cardenolide glycoside and a steroid saponin. It is a conjugate acid of a digoxin(1-). Digoxin is one of the oldest cardiovascular medications used today. It is a common agent used to manage atrial fibrillation and the symptoms of heart failure. Digoxin is classified as a cardiac glycoside and was initially approved by the FDA in 1954. This drug originates from the foxglove plant, also known as the Digitalis plant, studied by William Withering, an English physician and botanist in the 1780s. Prior to this, a Welsh family, historically referred to as the Physicians of Myddvai, formulated drugs from this plant. They were one of the first to prescribe cardiac glycosides, according to ancient literature dating as early as the 1250s. Digoxin is a Cardiac Glycoside. Digoxin is a natural product found in Digitalis obscura, Digitalis parviflora, and other organisms with data available. Digoxin is a cardiac glycoside. Digoxin inhibits the sodium potassium adenosine triphosphatase (ATPase) pump, thereby increasing intracellular calcium and enhancing cardiac contractility. This agent also acts directly on the atrioventricular node to suppress conduction, thereby slowing conduction velocity. Apparently due to its effects on intracellular calcium concentrations, digoxin induces apoptosis of tumor cells via a pathway involving mitochondrial cytochrome c and caspases 8 and 3. (NCI04) Digoxin is a cardiac glycoside extracted from the foxglove plant, digitalis. It is widely used in the treatment of various heart conditions, namely atrial fibrillation, atrial flutter and congestive heart failure that cannot be controlled by other medication. Digoxin preparations are commonly marketed under the trade name Lanoxin. Digoxin has positive inotropic and negative chronotropic activity. It is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation. Its use in congestive heart failure and sinus rhythm is less certain. The margin between toxic and therapeutic doses is small. (From Martindale, The Extra Pharmacopoeia, 30th ed, p666) Digoxin is a cardiotonic glycoside obtained mainly from Digitalis lanata; It consists of three sugars and the aglycone digoxigenin. Digoxin binds to a site on the extracellular aspect of the of the Na+/K+ ATPase pump in the membranes of heart cells (myocytes). This causes an increase in the level of sodium ions in the myocytes, which then leads to a rise in the level of calcium ions. The proposed mechanism is the following: inhibition of the Na+/K+ pump leads to increased Na+ levels, which in turn slows down the extrusion of Ca2+ via the Na+/Ca2+ exchange pump. Increased amounts of Ca2+ are then stored in the sarcoplasmic reticulum and released by each action potential, which is unchanged by digoxin. This is a different mechanism from that of catecholamines. Owing to its narrow therapeutic index (the margin between effectiveness and toxicity), side effects of digoxin are inevitable. Nausea, vomiting and GIT upset are common, especially in higher doses. Decreased conduction in the AV node can lead to AV blocks, increased intracellular Ca2+ causes a type of arrhythmia called bigeminy (coupled beats), eventually ventricular tachycardia or fibrillation. An often described but rarely seen side effect of digoxin is a disturbance of color vision (mos... Digoxin is a cardiac glycoside extracted from the foxglove plant, digitalis. It is widely used in the treatment of various heart conditions, namely atrial fibrillation, atrial flutter and congestive heart failure that cannot be controlled by other medication. Digoxin preparations are commonly marketed under the trade name Lanoxin. Digoxin has positive inotropic and negative chronotropic activity. It is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation. Its use in congestive heart failure and sinus rhythm is less certain. The margin between toxic and therapeutic doses is small. (From Martindale, The Extra Pharmacopoeia, 30th ed, p666) -- Pubchem; Digoxin is a cardiotonic glycoside obtained mainly from Digitalis lanata; It consists of three sugars and the aglycone digoxigenin. Digoxin binds to a site on the extracellular aspect of the of the Na+/K+ ATPase pump in the membranes of heart cells (myocytes). This causes an increase in the level of sodium ions in the myocytes, which then leads to a rise in the level of calcium ions. The proposed mechanism is the following: inhibition of the Na+/K+ pump leads to increased Na+ levels, which in turn slows down the extrusion of Ca2+ via the Na+/Ca2+ exchange pump. Increased amounts of Ca2+ are then stored in the sarcoplasmic reticulum and released by each action potential, which is unchanged by digoxin. This is a different mechanism from that of catecholamines. -- Wikipedia; Owing to its narrow therapeutic index (the margin between effectiveness and toxicity), side effects of digoxin are inevitable. Nausea, vomiting and GIT upset are common, especially in higher doses. Decreased conduction in the AV node can lead to AV blocks, increased intracellular Ca2+ causes a type of arrhythmia called bigeminy (coupled beats), eventually ventricular tachycardia or fibrillation. An often described but rarely seen side effect of digoxin is a disturbance of color vision (mostly yellow and green color) called xanthopsia. Digoxin is a cardiac glycoside extracted from the foxglove plant, digitalis. It is widely used in the treatment of various heart conditions, namely atrial fibrillation, atrial flutter and congestive heart failure that cannot be controlled by other medication. Digoxin preparations are commonly marketed under the trade name Lanoxin. Digoxin has positive inotropic and negative chronotropic activity. It is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation. Its use in congestive heart failure and sinus rhythm is less certain. The margin between toxic and therapeutic doses is small. (From Martindale, The Extra Pharmacopoeia, 30th ed, p666) -- Pubchem; A cardiotonic glycoside obtained mainly from Digitalis lanata; Digoxin binds to a site on the extracellular aspect of the of the Na+/K+ ATPase pump in the membranes of heart cells (myocytes). This causes an increase in the level of sodium ions in the myocytes, which then leads to a rise in the level of calcium ions. The proposed mechanism is the following: inhibition of the Na+/K+ pump leads to increased Na+ levels, which in turn slows down the extrusion of Ca2+ via the Na+/Ca2+ exchange pump. Increased amounts of Ca2+ are then stored in the sarcoplasmic reticulum and released by each action potential, which is unchanged by digoxin. This is a different mechanism from that of catecholamines. -- Wikipedia; Owing to its narrow therapeutic index (the margin between effectiveness and toxicity), side effects of digoxin are inevitable. Nausea, vomiting and GIT upset are common, especially in higher doses. Decreased conduction in the AV node can lead to AV blocks, increased intracellular Ca2+ causes a type of arrhythmia called bigeminy (coupled beats), eventually ventricular tachycardia or fibrillation. An often described but rarely seen side effect of digoxin is a disturbance of color vision (mostly yellow and green color) called xanthopsia. [HMDB] A cardenolide glycoside that is digitoxin beta-hydroxylated at C-12. A cardiac glycoside extracted from the foxglove plant, Digitalis lanata, it is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation, but the margin between toxic and therapeutic doses is small. C - Cardiovascular system > C01 - Cardiac therapy > C01A - Cardiac glycosides > C01AA - Digitalis glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D004071 - Digitalis Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides C274 - Antineoplastic Agent > C1931 - Antineoplastic Plant Product > C823 - Saponin C78274 - Agent Affecting Cardiovascular System > C78322 - Cardiotonic Agent D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents C1907 - Drug, Natural Product D004791 - Enzyme Inhibitors Digoxin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=20830-75-5 (retrieved 2024-10-11) (CAS RN: 20830-75-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Hocogenin

C27H42O4 (430.3083)

Hecogenin is a triterpenoid. Hecogenin is a natural product found in Yucca gloriosa, Allium rotundum, and other organisms with data available.

Vincristine

C46H56N4O10 (824.3996)

Vincristine appears as a white crystalline solid. Melting point 218 °C. Used as an antineoplastic. Vincristine is a vinca alkaloid with formula C46H56N4O10 found in the Madagascar periwinkle, Catharanthus roseus. It is used (commonly as the corresponding sulfate salt)as a chemotherapy drug for the treatment of leukaemia, lymphoma, myeloma, breast cancer and head and neck cancer. It has a role as a tubulin modulator, a microtubule-destabilising agent, a plant metabolite, an antineoplastic agent and a drug. It is a methyl ester, an acetate ester, a tertiary alcohol, a member of formamides, an organic heteropentacyclic compound, an organic heterotetracyclic compound, a tertiary amino compound and a vinca alkaloid. It is a conjugate base of a vincristine(2+). It derives from a hydride of a vincaleukoblastine. Vincristine is a natural product found in Ophioparma ventosa, Cunila, and other organisms with data available. Vincristine is a natural alkaloid isolated from the plant Vinca rosea Linn. Vincristine binds irreversibly to microtubules and spindle proteins in S phase of the cell cycle and interferes with the formation of the mitotic spindle, thereby arresting tumor cells in metaphase. This agent also depolymerizes microtubules and may also interfere with amino acid, cyclic AMP, and glutathione metabolism; calmodulin-dependent Ca++ -transport ATPase activity; cellular respiration; and nucleic acid and lipid biosynthesis. (NCI04) Vincristine is only found in individuals that have used or taken this drug. It is an antitumor alkaloid isolated from Vinca Rosea. (Merck, 11th ed.) The antitumor activity of Vincristine is thought to be due primarily to inhibition of mitosis at metaphase through its interaction with tubulin. Like other vinca alkaloids, Vincristine may also interfere with: 1) amino acid, cyclic AMP, and glutathione metabolism, 2) calmodulin-dependent Ca²⁺-transport ATPase activity, 3) cellular respiration, and 4) nucleic acid and lipid biosynthesis. Vincristine is indicated for the treatment of acute leukaemia, malignant lymphoma, Hodgkins disease, acute erythraemia, and acute panmyelosis. Vincristine sulfate is often chosen as part of polychemotherapy because of lack of significant bone marrow suppression (at recommended doses) and of unique clinical toxicity (neuropathy). An antitumor alkaloid isolated from VINCA ROSEA. (Merck, 11th ed.) See also: Vincristine Sulfate (active moiety of). Vincristine is only found in individuals that have used or taken this drug. It is an antitumor alkaloid isolated from Vinca Rosea. (Merck, 11th ed.)The antitumor activity of Vincristine is thought to be due primarily to inhibition of mitosis at metaphase through its interaction with tubulin. Like other vinca alkaloids, Vincristine may also interfere with: 1) amino acid, cyclic AMP, and glutathione metabolism, 2) calmodulin-dependent Ca²⁺-transport ATPase activity, 3) cellular respiration, and 4) nucleic acid and lipid biosynthesis. A vinca alkaloid with formula C46H56N4O10 found in the Madagascar periwinkle, Catharanthus roseus. It is used (commonly as the corresponding sulfate salt)as a chemotherapy drug for the treatment of leukaemia, lymphoma, myeloma, breast cancer and head and neck cancer. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01C - Plant alkaloids and other natural products > L01CA - Vinca alkaloids and analogues C274 - Antineoplastic Agent > C1931 - Antineoplastic Plant Product > C932 - Vinca Alkaloid Compound 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 D000970 - Antineoplastic Agents > D014748 - Vinca Alkaloids C1907 - Drug, Natural Product

Nookatone

C15H22O (218.1671)

Nootkatone is a natural organic compound and is the most important and expensive aromatic of grapefruit. It is a sesquiterpene and a ketone. Nootkatone was previously thought to be one of the main chemical components of the smell and flavour of grapefruits. In its solid form it is usually found as crystals. As a liquid, it is viscous and yellow. Nootkatone is typically extracted from grapefruit, but can also be manufactured with genetically modified organisms, or through the chemical or biochemical oxidation of valencene. It is also found in Alaska yellow cedar trees and vetiver grass. (+)-nootkatone is a sesquiterpenoid that is 4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one which is substituted by methyl groups at positions 4 and 4a, and by an isopropenyl group at position 6 (the 4R,4aS,6R stereoisomer). It has a role as a plant metabolite, a fragrance and an insect repellent. It is a sesquiterpenoid, an enone and a carbobicyclic compound. Nootkatone is a natural product found in Teucrium asiaticum, Teucrium oxylepis, and other organisms with data available. Constituent of grapefruit oil and juice. Flavouring ingredient. Nootkatone is found in many foods, some of which are citrus, sweet orange, lime, and lemon. Nootkatone is an organic compound, a sesquiterpenoid, which means that it is a C15 derivative that also contains an oxygen-containing functional group (a ketone). It is the most valuable aroma compound of grapefruit.[2] Nootkatone was originally isolated from the wood of the Alaskan yellow cedar, Cupressus nootkatensis. The species name, nootkatensis, is derived from the language of the Nuu-Chah-Nulth people of Canada (formerly referred to as the Nootka people).[3] Nootkatone, a neuroprotective agent from Vitis vinifera, has antioxidant and anti-inflammatory effects[1]. Nootkatone improves cognitive impairment in lipopolysaccharide-induced mouse model of Alzheimer's disease[2]. Nootkatone, a neuroprotective agent from Vitis vinifera, has antioxidant and anti-inflammatory effects[1]. Nootkatone improves cognitive impairment in lipopolysaccharide-induced mouse model of Alzheimer's disease[2].

(R)-Methysticin

C15H14O5 (274.0841)

Methysticin is a member of 2-pyranones and an aromatic ether. Methysticin is a natural product found in Piper methysticum and Piper majusculum with data available. See also: Piper methysticum root (part of). (R)-Methysticin is found in beverages. (R)-Methysticin is found in kava (Piper methysticum). FDA advises against use of kava in food due to potential risk of severe liver damage (2002). Found in kava (Piper methysticum). FDA advises against use of kava in food due to potential risk of severe liver damage (2002) Methylsticin is a kavalactone isolated from the Piper methysticum . Methylsticin exhibit osteoclast formation inhibitory activity[1]. Methylsticin is a kavalactone isolated from the Piper methysticum . Methylsticin exhibit osteoclast formation inhibitory activity[1].

Deoxyschizandrin

C24H32O6 (416.2199)

Deoxyschizandrin is a tannin. Deoxyschizandrin is a natural product found in Schisandra sphenanthera with data available. A polyphenol metabolite detected in biological fluids [PhenolExplorer] Schisandrin A inhibits CYP3A activity with an IC50 of 6.60 μM and Ki of 5.83 μM, respectively. Schisandrin A inhibits CYP3A activity with an IC50 of 6.60 μM and Ki of 5.83 μM, respectively.

Gomisin G

C30H32O9 (536.2046)

Gomisin G is a natural product found in Kadsura heteroclita, Schisandra henryi, and other organisms with data available. See also: Schisandra chinensis fruit (part of). Gomisin G is an ethanolic extract of the stems of Kadsura interior; exhibits potent anti-HIV activity with EC50 and therapeutic index (TI) values of 0.006 microgram/mL and 300, respectively. Gomisin G is an ethanolic extract of the stems of Kadsura interior; exhibits potent anti-HIV activity with EC50 and therapeutic index (TI) values of 0.006 microgram/mL and 300, respectively.

Se-Methylselenocysteine

C4H9NO2Se (182.9798)

Se-Methylselenocysteine (SeMSC) is a naturally occurring seleno-amino acid that is synthesized by plants such as garlic, astragalus, onions, and broccoli. It cannot be synthesized by higher animals. Unlike selenomethionine, which is incorporated into proteins in place of methionine, SeMSC is not incorporated into any proteins, thereby being fully available for the synthesis of selenium-containing enzymes such as glutathione peroxidase. Selenomethionine is the major seleno-compound in cereal grains (wheat grain, maize, and rice), soybeans, and enriched yeast. Seleno-compounds present in plants may have a profound effect upon the health of animals and human subjects. It is now known that the total Se content cannot be used as an indication of its efficacy, but knowledge of individual selenocompounds is necessary to fully assess the significance. Thus, speciation of the seleno-compounds has moved to the forefront. Since animals and man are dependent upon plants for their nutritional requirements, this makes the types of seleno-compounds in plants even more critical. Se enters the food chain through incorporation into plant proteins, mostly as selenocysteine and selenomethionine at normal Se levels. There are two possible pathways for the catabolism of selenomethionine: (1) a transsulfuration pathway via selenocystathionine to produce selenocysteine, which in turn is degraded to H2Se by the enzyme beta-lyase and (2) a transamination-decarboxylation pathway. It was estimated that 90\\\\% of methionine is metabolized through this pathway and thus could be also the major route for selenomethionine catabolism (PMID: 14748935 , Br J Nutr. 2004 Jan;91(1):11-28.). Selenomethionine is an amino acid containing selenium. The L-isomer of selenomethionine, known as Se-met and Sem, is a common natural food source of selenium. In vivo, selenomethionine is randomly incorporated instead of methionine and is readily oxidized. Its antioxidant activity arises from its ability to deplete reactive species. Selenium and sulfur are chalcogen elements that share many chemical properties and the substitution of methionine to selenomethionine may have no effect on protein structure and function. However, the incorporation of selenomethionine into tissue proteins and keratin in horses causes alkali disease. Alkali disease is characterized by emaciation, loss of hair, deformation and shedding of hooves, loss of vitality, and erosion of the joints of long bones. Se-methyl-L-selenocysteine is an L-alpha-amino acid compound having methylselanylmethyl as the side-chain. It has a role as an antineoplastic agent. It is a Se-methylselenocysteine, a non-proteinogenic L-alpha-amino acid and a L-selenocysteine derivative. It is a conjugate base of a Se-methyl-L-selenocysteinium. It is a conjugate acid of a Se-methyl-L-selenocysteinate. It is an enantiomer of a Se-methyl-D-selenocysteine. It is a tautomer of a Se-methyl-L-selenocysteine zwitterion. Methylselenocysteine has been used in trials studying the prevention of Prostate Carcinoma and No Evidence of Disease. Se-Methylselenocysteine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Methylselenocysteine is a naturally occurring organoselenium compound found in many plants, including garlic, onions, and broccoli, with potential antioxidant and chemopreventive activities. Se-Methyl-seleno-L-cysteine (MSC) is an amino acid analogue of cysteine in which a methylselenium moiety replaces the sulphur atom of cysteine. This agent acts as an antioxidant when incorporated into glutathione peroxidase and has been shown to exhibit potent chemopreventive activity in animal models. Se-Methylselenocysteine (SeMSC) is a naturally occurring seleno-amino acid that is synthesized by plants such as garlic, astragalus, onions and broccoli. Unlike selenomethionine, which is incorporated into proteins in place of methionine, SeMSC is not incorporated into any proteins, thereby being fully available for the synthesis of selenium-containing enzymes such as glutathione peroxidase. 3-(Methylseleno)alanine is found in many foods, some of which are common cabbage, white cabbage, lima bean, and cauliflower. D020011 - Protective Agents > D016588 - Anticarcinogenic Agents C26170 - Protective Agent > C275 - Antioxidant D000970 - Antineoplastic Agents Se-Methylselenocysteine, a precursor of Methylselenol, has potent cancer chemopreventive activity and anti-oxidant activity. Se-Methylselenocysteine is orally bioavailable, and induces apoptosis[1][2]. Se-Methylselenocysteine, a precursor of Methylselenol, has potent cancer chemopreventive activity and anti-oxidant activity. Se-Methylselenocysteine is orally bioavailable, and induces apoptosis[1][2].

Mitragynine

C23H30N2O4 (398.2205)

Mitragynine itself acts primarily via -opioid receptors, although its oxidation product mitragynine-pseudoindoxyl, which is likely to be a major component of kratom that has been aged or stored for extended periods, acts as a fairly selective -opioid agonist with little affinity for receptors. Another alkaloid with a major contribution to the opioid activity of the kratom plant is the related compound 7-hydroxymitragynine, which while present in the plant in much smaller quantities than mitragynine, is a much more potent opioid agonist. Mitragynine is a monoterpenoid indole alkaloid. Mitragynine is a natural product found in Mitragyna speciosa with data available.

Pinostilbene

C15H14O3 (242.0943)

3-methoxy-4,5-dihydroxy-trans-stilbene is a stilbenoid that is trans-resveratrol in which one of the meta-hydroxy groups is converted to the corresponding methyl ether. It is functionally related to a trans-resveratrol. 3-Methoxy-4,5-dihydroxy-trans-stilbene is a natural product found in Soymida febrifuga, Rumex bucephalophorus, and other organisms with data available. A stilbenoid that is trans-resveratrol in which one of the meta-hydroxy groups is converted to the corresponding methyl ether. Pinostilbene (trans-Pinostilbene) is a major metabolite of Pterostilbene. Pinostilbene exhibits inhibitory effects on colon cancer cells[1]. Pinostilbene (trans-Pinostilbene) is a major metabolite of Pterostilbene. Pinostilbene exhibits inhibitory effects on colon cancer cells[1].

Caryophyllene alpha-oxide

C15H24O (220.1827)

Caryophyllene oxide is an epoxide. It has a role as a metabolite. Caryophyllene oxide is a natural product found in Xylopia emarginata, Eupatorium altissimum, and other organisms with data available. See also: Cannabis sativa subsp. indica top (part of). Caryophyllene alpha-oxide is a minor produced of epoxidn. of KGV69-V. Minor production of epoxidn. of KGV69-V Caryophyllene oxide, isolated from from Hymenaea courbaril, possesses analgesic and anti-inflammatory activity[1]. Caryophyllene oxide, isolated from from Hymenaea courbaril, possesses analgesic and anti-inflammatory activity[1].

Glycyrol

C21H18O6 (366.1103)

Glycyrol is a member of the class of coumestans that is coumestan substituted by hydroxy groups at positions 1 and 9, a methoxy group at position 3 and a prenyl group at position 2 respectively. It has a role as a plant metabolite and an antineoplastic agent. It is a member of coumestans, a polyphenol, a delta-lactone and an aromatic ether. It is functionally related to a coumestan. Glycyrol is a natural product found in Glycyrrhiza, Glycyrrhiza glabra, and other organisms with data available. See also: Glycyrrhiza uralensis Root (part of). A member of the class of coumestans that is coumestan substituted by hydroxy groups at positions 1 and 9, a methoxy group at position 3 and a prenyl group at position 2 respectively. Glycyrol is found in root vegetables. Glycyrol is isolated from Glycyrrhiza sp. root (licorice Isolated from Glycyrrhiza species root (licorice). Glycyrol is found in root vegetables. Neoglycyrol is isolated from the root of Glycyrrhiza uralensis Fisch[1]. Neoglycyrol is a potential myocardial protection active compound screened from traditional patent medicine Tongmai Yangxin pill (TMYXP)[2]. Neoglycyrol is isolated from the root of Glycyrrhiza uralensis Fisch[1]. Neoglycyrol is a potential myocardial protection active compound screened from traditional patent medicine Tongmai Yangxin pill (TMYXP)[2].

Solanidine

C27H43NO (397.3344)

Solanidine is a steroid alkaloid fundamental parent, a 3beta-hydroxy-Delta(5)-steroid and a solanid-5-en-3-ol. It has a role as a plant metabolite and a toxin. It is a conjugate base of a solanidine(1+). Solanidine is a natural product found in Fritillaria delavayi, Fritillaria tortifolia, and other organisms with data available. Alkaloid from potato (Solanum tuberosum). Glycosides, (especies Solanines and chaconine) are trace toxic constits. of potato tubers (especies greened tubers), and interbreeding of potatoes with wild strains may increase their concn. or introduce other more toxic, solanidine glycosides Solanidine is a steroidal alkaloid, and its glycosides have been reported to have caused poisoning in man and animals. Solanidine is present in sera of healthy individuals and in amounts dependent on their dietary potato consumption. (PMID: 4007882). Solanidine is a cholestane alkaloid isolated from several potato species including Solanum demissum, Solanum acaule, and Solanum tuberosum. Solanidine can inhibit proliferation and exhibit obvious antitumor effect[1]. Solanidine is a cholestane alkaloid isolated from several potato species including Solanum demissum, Solanum acaule, and Solanum tuberosum. Solanidine can inhibit proliferation and exhibit obvious antitumor effect[1].

Retronecine

C8H13NO2 (155.0946)

Retronecine is a member of pyrrolizines. Retronecine is a natural product found in Senecio nebrodensis, Lappula spinocarpos, and other organisms with data available. Retronecine is a pyrrolizidine alkaloid found in a variety of plants in the genera Senecio and Crotalaria, and the family Boraginaceae. It is the most common central core for other pyrrolizidine alkaloids. Origin: Plant; SubCategory_DNP: Alkaloids derived from ornithine, Pyrrolizidine alkaloids

Paraxanthine

C7H8N4O2 (180.0647)

Paraxanthine, also known as p-xanthine, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Paraxanthine exists in all living organisms, ranging from bacteria to humans. Within humans, paraxanthine participates in a number of enzymatic reactions. In particular, paraxanthine and formaldehyde can be biosynthesized from caffeine; which is catalyzed by the enzyme cytochrome P450 1A2. In addition, paraxanthine and acetyl-CoA can be converted into 5-acetylamino-6-formylamino-3-methyluracil through its interaction with the enzyme arylamine N-acetyltransferase 2. In humans, paraxanthine is involved in caffeine metabolism. 1,7-dimethylxanthine (paraxanthine) is the preferential path of caffeine metabolism in humans. Acquisition and generation of the data is financially supported in part by CREST/JST. Paraxanthine, a caffeine metabolite, provides protection against Dopaminergic cell death via stimulation of Ryanodine Receptor Channels.

1,7-dimethylurate

C7H8N4O3 (196.0596)

1,7 dimethyluric acid is the major urinary caffeine metabolites that is produced in the human body. 1,7 dimethyluric acid is formed during metabolism of caffeine and the process is catalyzed primarily by CYP2A6. (PMID: 18715882) [HMDB] 1,7-Dimethyluric acid is the major urinary caffeine metabolite that is produced in the human body. 1,7-Dimethyluric acid is formed during caffeine metabolism and the process is catalyzed primarily by CYP2A6 (PMID: 18715882).

Carbofuran

C12H15NO3 (221.1052)

CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7935; ORIGINAL_PRECURSOR_SCAN_NO 7933 CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3474; ORIGINAL_PRECURSOR_SCAN_NO 3473 CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7945; ORIGINAL_PRECURSOR_SCAN_NO 7944 CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3475; ORIGINAL_PRECURSOR_SCAN_NO 3474 CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7942; ORIGINAL_PRECURSOR_SCAN_NO 7940 CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3451; ORIGINAL_PRECURSOR_SCAN_NO 3450 CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7941; ORIGINAL_PRECURSOR_SCAN_NO 7940 CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7946; ORIGINAL_PRECURSOR_SCAN_NO 7943 CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3456; ORIGINAL_PRECURSOR_SCAN_NO 3455 CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3454; ORIGINAL_PRECURSOR_SCAN_NO 3452 CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3511; ORIGINAL_PRECURSOR_SCAN_NO 3510 CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7918; ORIGINAL_PRECURSOR_SCAN_NO 7917 D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor Systemic agricultural insecticide, acaricide and nematocid CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1084 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3040 D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals

1-Methyluric acid

C6H6N4O3 (182.044)

1-Methyluric acid is one of the three main theophylline metabolites in man. 1-Methyluric acid is one of the purine components in urinary calculi. Methylated purines originate from the metabolism of methylxanthines (caffeine, theophylline and theobromine). Methyluric acids are indistinguishable from uric acid by simple methods routinely used in clinical laboratories, requiring the use of high-performance liquid chromatography (HPLC). Purine derivatives in urinary calculi could be considered markers of abnormal purine metabolism. The content of a purine derivative in stone depends on its average urinary excretion in the general population, similarity to the chemical structure of uric acid, and content of the latter in stone. This suggests that purines in stones represent a solid solution with uric acid as solvent. It is also plausible that methylxanthines, ubiquitous components of the diet and drugs, are involved in the pathogenesis of urolithiasis. Caffeine is metabolized via successive pathways mainly catalyzed by CYP1A2, xanthine oxidase or N-acetyltransferase-2 to give 14 different metabolites. CYP1A2 activity shows an inter-individual variability among the population. CYP1A2, an isoform of the CYP1A cytochrome P450 super-family, is involved in the metabolism of many drugs and plays a potentially important role in the induction of chemical carcinogenesis. (PMID: 11712316, 15833286, 3506820, 15013152, 4039734, 9890610) [HMDB] 1-Methyluric acid is one of the three main theophylline metabolites in man. 1-Methyluric acid is one of the purine components in urinary calculi. Methylated purines originate from the metabolism of methylxanthines (caffeine, theophylline, and theobromine). Methyluric acids can be distinguished from uric acid via simple methods routinely used in clinical laboratories, requiring the use of high-performance liquid chromatography (HPLC). Purine derivatives in urinary calculi could be considered markers of abnormal purine metabolism. The content of a purine derivative in stone depends on its average urinary excretion in the general population, similarity to the chemical structure of uric acid, and content of the latter in stone. This suggests that purines in stones represent a solid solution with uric acid as solvent. It is also plausible that methylxanthines, ubiquitous components of the diet and drugs, are involved in the pathogenesis of urolithiasis. Caffeine is metabolized via successive pathways mainly catalyzed by CYP1A2, xanthine oxidase, or N-acetyltransferase-2 to give 14 different metabolites. CYP1A2 activity shows an inter-individual variability among the population. CYP1A2, an isoform of the CYP1A cytochrome P450 superfamily, is involved in the metabolism of many drugs and plays a potentially important role in the induction of chemical carcinogenesis (PMID:11712316, 15833286, 3506820, 15013152, 4039734, 9890610).

1-Methylxanthine

C6H6N4O2 (166.0491)

1-Methylxanthine is one of the major metabolites of caffeine in humans. The oxidation of 1-methylxanthine to 1-methyluric acid occurs so rapidly that the parent compound could not be detected in plasma, and only low concentrations could be detected in the brain (PMID: 28863020). 1-methylxanthine is the major metabolites of caffeine in the human. The oxidation of 1-methylxanthine to 1-methyluric acid occurred so rapidly that the parent compound could not be detected in plasma, and only low concentrations could be detected in brain. (PMID: 28863020 [HMDB] 1-Methylxanthine, a caffeine derivative, is an essential human urinary metabolite of caffeine and theophylline (1,3-dimethylxanthine, TP)[1]. 1-Methylxanthine enhances the radiosensitivity of tumor cells[2]. 1-Methylxanthine, a caffeine derivative, is an essential human urinary metabolite of caffeine and theophylline (1,3-dimethylxanthine, TP)[1]. 1-Methylxanthine enhances the radiosensitivity of tumor cells[2].

Dehydroepiandrosterone

C19H28O2 (288.2089)

Dehydroepiandrosterone (DHEA) is a natural steroid hormone produced from cholesterol by the adrenal glands. DHEA is also produced in the gonads, adipose tissue and the brain. DHEA is structurally similar to, and is a precursor of, androstenedione, testosterone, estradiol, estrone and estrogen. It is the most abundant hormone in the human body. Most of DHEA is sulfated (dehydroepiandrosterone sulfate- DEHAS) before secretion. DHEAS is the sulfated version of DHEA; - this conversion is reversibly catalyzed by sulfotransferase (SULT2A1) primarily in the adrenals, the liver, and small intestines. In blood, most DHEA is found as DHEAS with levels that are about 300 times higher than free DHEA. Blood measurements of DHEAS/DHEA are useful to detect excess adrenal activity as seen in adrenal cancer or hyperplasia, including certain forms of congenital adrenal hyperplasia. Women with polycystic ovary syndrome tend to have normal or mildly elevated levels of DHEAS. [HMDB]. Dehydroepiandrosterone is found in many foods, some of which are summer grape, quinoa, calabash, and chinese chives. Dehydroepiandrosterone (DHEA) is a natural steroid hormone produced from cholesterol by the adrenal glands. DHEA is also produced in the gonads, adipose tissue, and the brain. DHEA is structurally similar to and is a precursor of, androstenedione, testosterone, estradiol, estrone, and estrogen. It is the most abundant hormone in the human body. Most of DHEA is sulfated (dehydroepiandrosterone sulfate or DHEA-S) before secretion. DHEA-S is the sulfated version of DHEA; this conversion is reversibly catalyzed by sulfotransferase (SULT2A1) primarily in the adrenals, the liver, and small intestines. In blood, most DHEA is found as DHEA-S with levels that are about 300 times higher than free DHEA. Blood measurements of DHEA-S/DHEA are useful to detect excess adrenal activity as seen in adrenal cancer or hyperplasia, including certain forms of congenital adrenal hyperplasia. Women with polycystic ovary syndrome tend to have normal or mildly elevated levels of DHEA-S. A - Alimentary tract and metabolism > A14 - Anabolic agents for systemic use > A14A - Anabolic steroids > A14AA - Androstan derivatives G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones CONFIDENCE standard compound; EAWAG_UCHEM_ID 3085 D007155 - Immunologic Factors

16a-Hydroxyestrone

C18H22O3 (286.1569)

16a-Hydroxyestrone or 16alpha-hydroxyestrone (16α-OH-E1 or 16a OHE1), or hydroxyestrone, is an endogenous steroidal estrogen and a major metabolite of estrone and estradiol. 16a-hydroxyestrone belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Thus, 16a-hydroxyestrone is considered to be a steroid molecule. 16a-hydroxyestrone is found in all vertebrates. Vertebrates, especially mammals, metabolizes estrogen into two major pathways and one minor. The two major pathways lead to 2-hydroxyestrone and 16a-hydroxyestrone (2-OHE1 and 16a OHE1 respectively). The minor pathway leads to 4-hydroxyestrone (4-OHE1). 2a-hydroxyestrone is considered to be the good metabolite (PMID: 8943806) as 2-hydroxyestrone does not stimulate cell growth and it blocks the action of stronger estrogens that may be carcinogenic. 16a-Hydroxyestrone, on the other hand, has a significantly stronger estrogenic activity, and studies show that it may increase the risk of breast cancer. The binding of 16a-hydroxyestrone to the estrogen receptor is reported to be covalent and irreversible (PMID: 3186693). A low urinary ratio of 2-hydroxyestrone to 16-alpha-hydroxyestrone is a strong predictor of breast cancer risk among women (PMID: 19502596). Estrone (also oestrone) is an estrogenic hormone secreted by the ovary. Its molecular formula is C18H22O2. estrone has a melting point of 254.5 degrees Celsius. estrone is one of the three estrogens, which also include estriol and estradiol. estrone is the least prevalent of the three hormones, estradiol being prevalent almost always in a female body, estriol being prevalent primarily during pregnancy. estrone sulfate is relevant to health and disease due to its conversion to estrone sulfate, a long-lived derivative of estrone. estrone sulfate acts as a pool of estrone which can be converted as needed to the more active estradiol. [HMDB] C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

Cysteinylglycine

C5H10N2O3S (178.0412)

Cysteinylglycine is a naturally occurring dipeptide. It is derived from the breakdown of glutathione (a tripeptide). In plasma, cysteinylglycine is in a reduced, oxidized and protein-bound form (aminothiol) and interact via redox and disulphide exchange reactions, in a dynamic system referred to as redox thiol status. (PMID 8642471) Spermatozoa of sub fertile men contain significantly higher thiol concentrations as compared with those of fertile men. The detrimental effect on embryo quality of a high homocysteine (Hcy, another member of the thiol group) concentration in the ejaculate and in follicular fluid is intriguing and may suggest that Hcy is inversely associated with fertility outcome. (PMID 16556671) Rheumatoid arthritis (RA) is a chronic inflammatory disease which involves the synovial membrane of multiple diarthroidal joints causing damage to cartilage and bones. The damage process seems to be related to an overproduction of oxygen reactive species inducing an oxidative perturbation with an increase in some oxidized forms (disulfides and protein mixed disulfides) and a decrease in free thiols. (PMID 15895891) Imipenem (thienamycin formamidine), is a broad-spectrum beta-lactam antibiotic, always used in combination with cilastatin in order to avoid the premature breakdown of imipenem by renal tubular dipeptidase. As this dipeptidase also hydrolyzes the glutathione metabolite cysteinylglycine, the therapeutic association of imipenem and cilastatin causes plasma levels of cysteinylglycine to increase significantly, while cysteine levels are decreased and homocysteine levels are unaffected. Therefore, antibiotic treatment using imipenem-cilastatin induces important metabolic changes that should not remain unrecognized. (PMID 15843241) [HMDB]. Cysteinylglycine is found in many foods, some of which are chinese cabbage, wax apple, garden tomato (variety), and japanese pumpkin. Cysteinylglycine is a naturally occurring dipeptide composed of cysteine and glycine. It is derived from the breakdown of glutathione (a tripeptide). In plasma, cysteinylglycine is in a reduced, oxidized, and protein-bound form (aminothiol) and interacts via redox and disulphide exchange reactions in a dynamic system referred to as redox thiol status (PMID: 8642471). Spermatozoa of sub-fertile men contain significantly higher thiol concentrations as compared with those of fertile men. The detrimental effect on embryo quality of a high homocysteine (Hcy) concentration in the ejaculate and in the follicular fluid is intriguing and may suggest that Hcy is inversely associated with fertility outcome (PMID: 16556671). Rheumatoid arthritis (RA) is a chronic inflammatory disease which involves the synovial membrane of multiple diarthroidal joints causing damage to cartilage and bones. The damage process seems to be related to an overproduction of oxygen reactive species inducing an oxidative perturbation with an increase in some oxidized forms (disulfides and protein mixed disulfides) and a decrease in free thiols (PMID: 15895891). Imipenem (thienamycin formamidine) is a broad-spectrum beta-lactam antibiotic, always used in combination with cilastatin in order to avoid the premature breakdown of imipenem by renal tubular dipeptidase. As this dipeptidase also hydrolyzes the glutathione metabolite cysteinylglycine, the therapeutic association of imipenem and cilastatin causes plasma levels of cysteinylglycine to increase significantly, while cysteine levels are decreased and homocysteine levels are unaffected. Therefore, antibiotic treatment using imipenem-cilastatin induces important metabolic changes that should not remain unrecognized (PMID: 15843241). L-Cysteinylglycine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=19246-18-5 (retrieved 2024-07-02) (CAS RN: 19246-18-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Debrisoquine

C10H13N3 (175.1109)

Debrisoquine is an adrenergic neuron-blocking drug. Genetic and environmental factors are determinants of the interindividual and interethnic variability in drug metabolism. Thus, interethnic differences in debrisoquine hydroxylation polymorphism (Cytochrome p450, subfamily IID, polypeptide 6, CYP2D6) might be partly responsible for the variation in haloperidol disposition between races. The influence of tobacco, ethanol, caffeine, gender, and oral contraceptive use on the debrisoquine metabolic ratio (MR) has been analyzed in panels of healthy volunteers. About 5-10\\% of European white population has a genetically determinant defect of the CYP2D6, one of the enzymes of cytochrome P-450. This defect leads to the impaired metabolism of many drugs including various psychopharmacological agents. The measurement of the hydroxylation of debrisoquine is a laboratory test which allows identifying such an individual. Patients who show an impaired hydroxylation of debrisoquine usually demonstrate severe side effects and poor outcome of psychopharmacotherapy. In practice, knowledge of a patients debrisoquine metabolic phenotype is an advantage when prescribing tricyclic antidepressants and neuroleptics, as the drug concentration will be considerably higher in slow metabolisers than in the average patient. (PMID: 8839686, 1738265, 7878155) [HMDB] Debrisoquine is an adrenergic neuron-blocking drug. Genetic and environmental factors are determinants of the interindividual and interethnic variability in drug metabolism. Thus, interethnic differences in debrisoquine hydroxylation polymorphism (Cytochrome p450, subfamily IID, polypeptide 6, CYP2D6) might be partly responsible for the variation in haloperidol disposition between races. The influence of tobacco, ethanol, caffeine, gender, and oral contraceptive use on the debrisoquine metabolic ratio (MR) has been analyzed in panels of healthy volunteers. About 5-10\\% of European white population has a genetically determinant defect of the CYP2D6, one of the enzymes of cytochrome P-450. This defect leads to the impaired metabolism of many drugs including various psychopharmacological agents. The measurement of the hydroxylation of debrisoquine is a laboratory test which allows identifying such an individual. Patients who show an impaired hydroxylation of debrisoquine usually demonstrate severe side effects and poor outcome of psychopharmacotherapy. In practice, knowledge of a patients debrisoquine metabolic phenotype is an advantage when prescribing tricyclic antidepressants and neuroleptics, as the drug concentration will be considerably higher in slow metabolisers than in the average patient. (PMID: 8839686, 1738265, 7878155). C - Cardiovascular system > C02 - Antihypertensives > C02C - Antiadrenergic agents, peripherally acting > C02CC - Guanidine derivatives C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents COVID info from COVID-19 Disease Map ATC code: C02CC04 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

L-Serine

C3H7NO3 (105.0426)

Serine (Ser) or L-serine is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (–NH2) and carboxyl (–COOH) functional groups, along with a side chain (R group) specific to each amino acid. L-serine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Serine is found in all organisms ranging from bacteria to plants to animals. It is classified as a polar, uncharged (at physiological pH), aliphatic amino acid. In humans, serine is a nonessential amino acid that can be easily derived from glycine. A non-essential amino acid is an amino acid that can be synthesized from central metabolic pathway intermediates in humans and is not required in the diet. Like all the amino acid building blocks of protein and peptides, serine can become essential under certain conditions, and is thus important in maintaining health and preventing disease. L-Serine may be derived from four possible sources: dietary intake; biosynthesis from the glycolytic intermediate 3-phosphoglycerate; from glycine; and by protein and phospholipid degradation. Little data is available on the relative contributions of each of these four sources of l-serine to serine homoeostasis. It is very likely that the predominant source of l-serine will be very different in different tissues and during different stages of human development. In the biosynthetic pathway, the glycolytic intermediate 3-phosphoglycerate is converted into phosphohydroxypyruvate, in a reaction catalyzed by 3-phosphoglycerate dehydrogenase (3- PGDH; EC 1.1.1.95). Phosphohydroxypyruvate is metabolized to phosphoserine by phosphohydroxypyruvate aminotransferase (EC 2.6.1.52) and, finally, phosphoserine is converted into l-serine by phosphoserine phosphatase (PSP; EC 3.1.3.3). In liver tissue, the serine biosynthetic pathway is regulated in response to dietary and hormonal changes. Of the three synthetic enzymes, the properties of 3-PGDH and PSP are the best documented. Hormonal factors such as glucagon and corticosteroids also influence 3-PGDH and PSP activities in interactions dependent upon the diet. L-serine is the predominant source of one-carbon groups for the de novo synthesis of purine nucleotides and deoxythymidine monophosphate. It has long been recognized that, in cell cultures, L-serine is a conditional essential amino acid, because it cannot be synthesized in sufficient quantities to meet the cellular demands for its utilization. In recent years, L-serine and the products of its metabolism have been recognized not only to be essential for cell proliferation, but also to be necessary for specific functions in the central nervous system. The findings of altered levels of serine and glycine in patients with psychiatric disorders and the severe neurological abnormalities in patients with defects of L-serine synthesis underscore the importance of L-serine in brain development and function. (PMID 12534373). [Spectral] L-Serine (exact mass = 105.04259) and D-2-Aminobutyrate (exact mass = 103.06333) and 4-Aminobutanoate (exact mass = 103.06333) 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. Dietary supplement. L-Serine is found in many foods, some of which are cold cut, mammee apple, coho salmon, and carrot. L-Serine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=56-45-1 (retrieved 2024-07-01) (CAS RN: 56-45-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). L-Serine ((-)-Serine; (S)-Serine), one of the so-called non-essential amino acids, plays a central role in cellular proliferation. L-Serine ((-)-Serine; (S)-Serine), one of the so-called non-essential amino acids, plays a central role in cellular proliferation.

Parathion

C10H14NO5PS (291.033)

Parathion is a highly toxic cholinesterase inhibitor that is used as an acaricide and as an insecticide. D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors A highly toxic cholinesterase inhibitor that is used as an acaricide and as an insecticide. [HMDB] C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals

Alprazolam

C17H13ClN4 (308.0829)

Alprazolam is only found in individuals that have used or taken this drug. It is a triazolobenzodiazepine compound with antianxiety and sedative-hypnotic actions, that is efficacious in the treatment of panic disorders, with or without agoraphobia, and in generalized anxiety disorders. (From AMA Drug Evaluations Annual, 1994, p238)Benzodiazepines bind nonspecifically to benzodiazepine receptors BNZ1, which mediates sleep, and BNZ2, which affects muscle relaxation, anticonvulsant activity, motor coordination, and memory. As benzodiazepine receptors are thought to be coupled to gamma-aminobutyric acid-A (GABA_A) receptors, this enhances the effects of GABA by increasing GABA affinity for the GABA receptor. Binding of the inhibitory neurotransmitter GABA to the site opens the chloride channel, resulting in a hyperpolarized cell membrane that prevents further excitation of the cell. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05B - Anxiolytics > N05BA - Benzodiazepine derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent

Amlodipine

C20H25ClN2O5 (408.1452)

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

Boldenon

C19H26O2 (286.1933)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D045930 - Anabolic Agents C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C2360 - Anabolic Steroid Same as: D07536 Origin: Animal; SubCategory_DNP: The sterols, Androstanes

Buprenorphine

C29H41NO4 (467.3035)

A derivative of the opioid alkaloid thebaine that is a more potent and longer lasting analgesic than morphine. It appears to act as a partial agonist at mu and kappa opioid receptors and as an antagonist at delta receptors. The lack of delta-agonist activity has been suggested to account for the observation that buprenorphine tolerance may not develop with chronic use. [PubChem] N - Nervous system > N07 - Other nervous system drugs > N07B - Drugs used in addictive disorders > N07BC - Drugs used in opioid dependence D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AE - Oripavine derivatives D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D009292 - Narcotic Antagonists D002491 - Central Nervous System Agents > D000700 - Analgesics

Bupropion

C13H18ClNO (239.1077)

Bupropion is a selective catecholamine (norepinephrine and dopamine) reuptake inhibitor. It has only a small effect on serotonin reuptake. It does not inhibit MAO. The antidepressant effect of bupropion is considered to be mediated by its dopaminergic and noradrenergic action. Bupropion has also been shown to act as a competitive alpha-3-beta-4- nicotinic antagonist, the alpha-3-beta-4-antagonism has been shown to interrupt addiction in studies of other drugs such as ibogaine. This alpha-3-beta-4-antagonism correlates quite well with the observed effect of interrupting addiction. A unicyclic, aminoketone antidepressant. The mechanism of its therapeutic actions is not well understood, but it does appear to block dopamine uptake. The hydrochloride is available as an aid to smoking cessation treatment; Bupropion is a selective catecholamine (norepinephrine and dopamine) reuptake inhibitor. It has only a small effect on serotonin reuptake. It does not inhibit MAO. The antidepressant effect of bupropion is considered to be mediated by its dopaminergic and noradrenergic action. Bupropion has also been shown to act as a competitive alpha-3-beta-4-nicotinic antagonist, the alpha-3-beta-4-antagonism has been shown to interrupt addiction in studies of other drugs such as ibogaine. This alpha-3-beta-4-antagonism correlates quite well with the observed effect of interrupting addiction. Bupropion (amfebutamone) (brand names Wellbutrin and Zyban) is an antidepressant of the aminoketone class, chemically unrelated to tricyclics or selective serotonin reuptake inhibitors (SSRIs). It is similar in structure to the stimulant cathinone, and to phenethylamines in general. It is a chemical derivative of diethylpropion, an amphetamine-like substance used as an anorectic. Bupropion is both a dopamine reuptake inhibitor and a norepinephrine reuptake inhibitor. It is often used as a smoking cessation aid. CONFIDENCE standard compound; INTERNAL_ID 1321; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7029; ORIGINAL_PRECURSOR_SCAN_NO 7027 CONFIDENCE standard compound; INTERNAL_ID 1321; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7025; ORIGINAL_PRECURSOR_SCAN_NO 7023 CONFIDENCE standard compound; INTERNAL_ID 1321; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7006; ORIGINAL_PRECURSOR_SCAN_NO 7004 CONFIDENCE standard compound; INTERNAL_ID 1321; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7034; ORIGINAL_PRECURSOR_SCAN_NO 7030 CONFIDENCE standard compound; INTERNAL_ID 1321; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6997; ORIGINAL_PRECURSOR_SCAN_NO 6995 CONFIDENCE standard compound; INTERNAL_ID 1321; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7027; ORIGINAL_PRECURSOR_SCAN_NO 7025 D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065690 - Cytochrome P-450 CYP2D6 Inhibitors D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018765 - Dopamine Uptake Inhibitors D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents CONFIDENCE standard compound; INTERNAL_ID 2703 CONFIDENCE standard compound; INTERNAL_ID 8596 D049990 - Membrane Transport Modulators D000077444 - Smoking Cessation Agents

Buspirone

C21H31N5O2 (385.2478)

Buspirone is only found in individuals that have used or taken this drug. It is an anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam. [PubChem]Buspirone binds to 5-HT type 1A serotonin receptors on presynaptic neurons in the dorsal raphe and on postsynaptic neurons in the hippocampus, thus inhibiting the firing rate of 5-HT-containing neurons in the dorsal raphe. Buspirone also binds at dopamine type 2 (DA2) receptors, blocking presynaptic dopamine receptors. Buspirone increases firing in the locus ceruleus, an area of brain where norepinephrine cell bodies are found in high concentration. The net result of buspirone actions is that serotonergic activity is suppressed while noradrenergic and dopaminergic cell firing is enhanced. CONFIDENCE standard compound; INTERNAL_ID 520; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6951; ORIGINAL_PRECURSOR_SCAN_NO 6950 CONFIDENCE standard compound; INTERNAL_ID 520; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6947; ORIGINAL_PRECURSOR_SCAN_NO 6945 CONFIDENCE standard compound; INTERNAL_ID 520; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6914; ORIGINAL_PRECURSOR_SCAN_NO 6912 CONFIDENCE standard compound; INTERNAL_ID 520; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6879; ORIGINAL_PRECURSOR_SCAN_NO 6877 CONFIDENCE standard compound; INTERNAL_ID 520; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6955; ORIGINAL_PRECURSOR_SCAN_NO 6953 CONFIDENCE standard compound; INTERNAL_ID 520; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6922; ORIGINAL_PRECURSOR_SCAN_NO 6920 D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05B - Anxiolytics > N05BE - Azaspirodecanedione derivatives D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent Buspirone is an orally active 5-HT1A receptor agonist, and a dopamine D2 autoreceptorsant antagonist. Buspirone is an anxiolytic agent, and can be used for the generalized anxiety disorder research[1].

Carbamazepine

C15H12N2O (236.095)

An anticonvulsant used to control grand mal and psychomotor or focal seizures. Its mode of action is not fully understood, but some of its actions resemble those of phenytoin; although there is little chemical resemblance between the two compounds, their three-dimensional structure is similar. [PubChem] CONFIDENCE standard compound; INTERNAL_ID 1266; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8204; ORIGINAL_PRECURSOR_SCAN_NO 8202 CONFIDENCE standard compound; INTERNAL_ID 1266; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8207; ORIGINAL_PRECURSOR_SCAN_NO 8205 CONFIDENCE standard compound; INTERNAL_ID 1266; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8220; ORIGINAL_PRECURSOR_SCAN_NO 8219 CONFIDENCE standard compound; INTERNAL_ID 1266; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8219; ORIGINAL_PRECURSOR_SCAN_NO 8218 CONFIDENCE standard compound; INTERNAL_ID 1266; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8180; ORIGINAL_PRECURSOR_SCAN_NO 8179 CONFIDENCE standard compound; INTERNAL_ID 1266; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8187; ORIGINAL_PRECURSOR_SCAN_NO 8184 D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D018692 - Antimanic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AF - Carboxamide derivatives D065693 - Cytochrome P-450 Enzyme Inducers > D065701 - Cytochrome P-450 CYP3A Inducers D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers D002491 - Central Nervous System Agents > D000700 - Analgesics CONFIDENCE standard compound; EAWAG_UCHEM_ID 194 CONFIDENCE standard compound; INTERNAL_ID 1120 CONFIDENCE standard compound; INTERNAL_ID 30 [Raw Data] CBB02_Carbamazepine_pos_50eV.txt [Raw Data] CBB02_Carbamazepine_pos_20eV.txt [Raw Data] CBB02_Carbamazepine_pos_30eV.txt [Raw Data] CBB02_Carbamazepine_pos_10eV.txt [Raw Data] CBB02_Carbamazepine_pos_40eV.txt D049990 - Membrane Transport Modulators Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

cathinone

C9H11NO (149.0841)

D002491 - Central Nervous System Agents > D000697 - Central Nervous System Stimulants D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs C78272 - Agent Affecting Nervous System > C47795 - CNS Stimulant The S stereoisomer of 2-aminopropiophenone.

Clozapine

C18H19ClN4 (326.1298)

A tricylic dibenzodiazepine, classified as an atypical antipsychotic agent. It binds several types of central nervous system receptors, and displays a unique pharmacological profile. Clozapine is a serotonin antagonist, with strong binding to 5-HT 2A/2C receptor subtype. It also displays strong affinity to several dopaminergic receptors, but shows only weak antagonism at the dopamine D2 receptor, a receptor commonly thought to modulate neuroleptic activity. Agranulocytosis is a major adverse effect associated with administration of this agent. [PubChem] N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AH - Diazepines, oxazepines, thiazepines and oxepines D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents C78272 - Agent Affecting Nervous System > C66885 - Serotonin Antagonist > C94726 - 5-HT3 Receptor Antagonist D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018756 - GABA Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 2841 CONFIDENCE standard compound; INTERNAL_ID 1600 Clozapine (HF 1854) is an antipsychotic used for the research of schizophrenia. Clozapine has high affinity for a number of neuroreceptors. Clozapine is a potent antagonist of dopamine D2 with a Ki of 75 nM. Clozapine inhibits the muscarinic M1 receptor and serotonin 5HT2A receptor with Kis of 9.5 nM and 4 nM, respectively[1][2][3]. Clozapine is also a potent and selective agonist at the muscarinic M4 receptor (EC50=11 nM)[4].

Testosterone

C19H28O2 (288.2089)

Testosterone is the primary male sex hormone and anabolic steroid from the androstane class of steroids. It is the most important androgen in potency and quantity for vertebrates. In humans, testosterone plays a key role in the development of male reproductive tissues such as testes and prostate, as well as promoting secondary sexual characteristics such as increased muscle and bone mass, and the growth of body hair. In addition, testosterone is involved in health and well-being, and the prevention of osteoporosis. Testosterone exerts its action through binding to and activation of the androgen receptor. In mammals, testosterone is metabolized mainly in the liver. Approximately 50\\% of testosterone is metabolized via conjugation into testosterone glucuronide and to a lesser extent testosterone sulfate by glucuronosyltransferases and sulfotransferases. An additional 40\\% of testosterone is metabolized in equal proportions into the 17-ketosteroids androsterone and etiocholanolone via the combined actions of 5alpha- and 5beta-reductases, 3alpha-hydroxysteroid dehydrogenase, and 17beta-HSD. Like other steroid hormones, testosterone is derived from cholesterol. The first step in the biosynthesis of testosterone involves the oxidative cleavage of the side-chain of cholesterol by the cholesterol side-chain cleavage enzyme (P450scc, CYP11A1) to give pregnenolone. In the next step, two additional carbon atoms are removed by the CYP17A1 (17alpha-hydroxylase/17,20-lyase) enzyme to yield a variety of C19 steroids. In addition, the 3beta-hydroxyl group is oxidized by 3beta-hydroxysteroid dehydrogenase to produce androstenedione. In the final and rate limiting step, the C17 keto group androstenedione is reduced by 17beta-hydroxysteroid hydrogenase to yield testosterone. Testosterone is synthesized and released by the Leydig cells in the testes that lie between the tubules and comprise less than 5\\% of the total testicular volume. Testosterone diffuses into the seminiferous tubules where it is essential for maintaining spermatogenesis. Some testosterone binds to an androgen-binding protein (ABP) that is produced by the Sertoli cells and is homologous to the sex-hormone binding globulin that transports testosterone in the general circulation. The ABP carries testosterone in the testicular fluid where it maintains the activity of the accessory sex glands and may also help to retain testosterone within the tubule and bind excess free hormone. Some testosterone is converted to estradiol by Sertoli cell-derived aromatase enzyme. Leydig cell steroidogenesis is controlled primarily by luteinizing hormone with negative feedback of testosterone on the hypothalamic-pituitary axis. The requirement of spermatogenesis for high local concentrations of testosterone means that loss of androgen production is likely to be accompanied by loss of spermatogenesis. Indeed, if testicular androgen production is inhibited by the administration of exogenous androgens then spermatogenesis ceases. This is the basis of using exogenous testosterone as a male contraceptive. The largest amounts of testosterone (>95\\%) are produced by the testes in men, while the adrenal glands account for most of the remainder. Testosterone is also synthesized in far smaller total quantities in women by the adrenal glands, thecal cells of the ovaries, and, during pregnancy, by the placenta. Testosterone levels fall by about 1\\% each year in men. Therefore, with increasing longevity and the aging of the population, the number of older men with testosterone deficiency will increase substantially over the next several decades. Serum testosterone levels decrease progressively in aging men, but the rate and magnitude of decrease vary considerably. Approximately 1\\% of healthy young men have total serum testosterone levels below normal; in contrast, approximately 20\\% of healthy men over age 60 years have serum testosterone levels below normal. (PMID: 17904450, 17875487). G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03B - Androgens > G03BA - 3-oxoandrosten (4) derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D000728 - Androgens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C2360 - Anabolic Steroid

Codeine

C18H21NO3 (299.1521)

In the United States, codeine is regulated by the Controlled Substances Act. It is a Schedule II controlled substance for pain-relief products containing codeine alone. In combination with aspirin or acetaminophen (paracetamol/tylenol) it is listed as Schedule III. Codeine is also available outside the United States as an over-the-counter drug (Schedule V) in liquid cough-relief formulations. Internationally, codeine is a Schedule II drug under the Single Convention on Narcotic Drugs. In the United Kingdom, codeine is regulated by the Misuse of Drugs Act 1971; it is a Class B Drug, except for concentrations of less than 8mg when combined with paracetamol - or 12.5mg when combined with ibuprofen - which are available in many over the counter preparations. it is a Class B Drug, except for concentrations of less than 8mg when combined with paracetamol - or 12.5mg when combined with ibuprofen - which are available in many over the counter preparations. An opioid analgesic related to morphine but with less potent analgesic properties and mild sedative effects. It also acts centrally to suppress cough. Codeine or methylmorphine is an opiate used for its analgesic, antitussive and antidiarrheal properties. It is marketed as the salts codeine sulfate and codeine phosphate. Codeine hydrochloride is more commonly marketed in contintental Europe and other regions. Codeine is an alkaloid found in opium in concentrations ranging from 0.3 to 3.0 percent. While codeine can be extracted from opium, most codeine is synthesized from morphine through the process of O-methylation. In the United Kingdom, codeine is regulated by the Misuse of Drugs Act 1971; Codeine or methylmorphine is an opiate used for its analgesic, antitussive and antidiarrheal properties. It is marketed as the salts codeine sulfate and codeine phosphate. Codeine hydrochloride is more commonly marketed in contintental Europe and other regions. Codeine is an alkaloid found in opium in concentrations ranging from 0.3 to 3.0 percent. While codeine can be extracted from opium, most codeine is synthesized from morphine through the process of O-methylation. Theoretically, a dose of approximately 200 mg (oral) of codeine must be administered to give equivalent analgesia to 30 mg (oral) of morphine (Rossi, 2004). It is not used, however, in single doses of greater than 60mg (and no more than 240 mg in 24 hours) since there is a ceiling effect. [PubChem]Opiate receptors are coupled with G-protein receptors and function as both positive and negative regulators of synaptic transmission via G-proteins that activate effector proteins. Binding of the opiate stimulates the exchange of GTP for GDP on the G-protein complex. As the effector system is adenylate cyclase and cAMP located at the inner surface of the plasma membrane, opioids decrease intracellular cAMP by inhibiting adenylate cyclase. Subsequently, the release of nociceptive neurotransmitters such as substance P, GABA, dopamine, acetylcholine and noradrenaline is inhibited. Opioids also inhibit the release of vasopressin, somatostatin, insulin and glucagon. Codeines analgesic activity is, most likely, due to its conversion to morphine. Opioids close N-type voltage-operated calcium channels (OP2-receptor agonist) and open calcium-dependent inwardly rectifying potassium channels (OP3 and OP1 receptor agonist). This results in hyperpolarization and reduced neuronal excitability. R - Respiratory system > R05 - Cough and cold preparations > R05D - Cough suppressants, excl. combinations with expectorants > R05DA - Opium alkaloids and derivatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist > C1657 - Opiate D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D019141 - Respiratory System Agents > D000996 - Antitussive Agents D002491 - Central Nervous System Agents > D000700 - Analgesics Opium alkaloid (Papaver somniferum) (content ca. 1\\%) CONFIDENCE standard compound; INTERNAL_ID 1623

Dextromethorphan

C18H25NO (271.1936)

Dextromethorphan is an antitussive drug that is found in many over-the-counter cold and cough preparations, usually in the form of dextromethorphan hydrobromide. Dextromethorphan is a salt of the methyl ether dextrorotatory isomer of levorphanol, a narcotic analgesic. Dextromethorphan occurs as white crystals, is sparingly soluble in water, and freely soluble in alcohol. The drug is dextrorotatory in water (at 20 degrees Celsius, Sodium D-line) with a specific rotation of +27.6 degrees. Following oral administration, dextromethorphan is rapidly absorbed from the gastrointestinal tract, where it enters the bloodstream and crosses the blood-brain barrier. Dextromethorphan shows high affinity binding to several regions of the brain, including the medullary cough center. The first-pass through the hepatic portal vein results in some of the drug being metabolized into an active metabolite of dextromethorphan, dextrorphan, the 3-hydroxy derivative of dextromethorphan. The therapeutic activity of dextromethorphan is believed to be caused by both the drug and this metabolite. Dextromethorphan is predominantly metabolized by the liver, by various hepatic enzymes. Through various pathways, the drug undergoes (O-demethylation (which produces dextrorphan), N-demethylation, and partial conjugation with glucuronic acid and sulfate ions. The inactive metabolite (+)-3-hydroxy-N-methylmorphinan is formed as a product of DXM metabolism by these pathways. One well known metabolic catalyst involved is a specific cytochrome P450 enzyme known as 2D6, or CYP2D6. A significant portion of the population has a functional deficiency in this enzyme (and are known as poor CYP2D6 metabolizers). As CYP2D6 is the primary metabolic pathway in the inactivation of dextromethorphan, the duration of action and effects of dextromethorphan are significantly increased in such poor metabolizers. Deaths and hospitalizations have been reported in recreational use by poor CYP2D6 metabolizers. -- Wikipedia. This compound is an NMDA receptor antagonist (receptors, N-methyl-D-aspartate) and acts as a non-competitive channel blocker. It is also used to study the involvement of glutamate receptors in neurotoxicity. [PubChem] Dextromethorphan is an antitussive drug that is found in many over-the-counter cold and cough preparations, usually in the form of dextromethorphan hydrobromide. Dextromethorphan is a salt of the methyl ether dextrorotatory isomer of levorphanol, a narcotic analgesic. Dextromethorphan occurs as white crystals, is sparingly soluble in water, and freely soluble in alcohol. The drug is dextrorotatory in water (at 20 degrees Celsius, Sodium D-line) with a specific rotation of +27.6 degrees. Following oral administration, dextromethorphan is rapidly absorbed from the gastrointestinal tract, where it enters the bloodstream and crosses the blood-brain barrier. The first-pass through the hepatic portal vein results in some of the drug being metabolized into an active metabolite of dextromethorphan, dextrorphan, the 3-hydroxy derivative of dextromethorphan. The therapeutic activity of dextromethorphan is believed to be caused by both the drug and this metabolite. Dextromethorphan is predominantly metabolized by the liver, by various hepatic enzymes. Through various pathways, the drug undergoes (O-demethylation (which produces dextrorphan), N-demethylation, and partial conjugation with glucuronic acid and sulfate ions. The inactive metabolite (+)-3-hydroxy-N-methylmorphinan is formed as a product of DXM metabolism by these pathways. One well known metabolic catalyst involved is a specific cytochrome P450 enzyme known as 2D6, or CYP2D6. A significant portion of the population has a functional deficiency in this enzyme (and are known as poor CYP2D6 metabolizers). As CYP2D6 is the primary metabolic pathway in the inactivation of dextromethorphan, the duration of action and effects of dextromethorphan are significantly increased in such poor metabolizers. Deaths and hospitalizations have been reported in recreational use by poor CYP2D6 metabolizers. -- Wikipedia [HMDB] R - Respiratory system > R05 - Cough and cold preparations > R05D - Cough suppressants, excl. combinations with expectorants > R05DA - Opium alkaloids and derivatives D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2199 - Adjuvant Analgesic C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D019141 - Respiratory System Agents > D000996 - Antitussive Agents C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent D002491 - Central Nervous System Agents

Diclofenac

C14H11Cl2NO2 (295.0167)

Diclofenac is only found in individuals that have used or taken this drug. It is a non-steroidal anti-inflammatory agent (NSAID) with antipyretic and analgesic actions. It is primarily available as the sodium salt. [PubChem]The antiinflammatory effects of diclofenac are believed to be due to inhibition of both leukocyte migration and the enzyme cylooxygenase (COX-1 and COX-2), leading to the peripheral inhibition of prostaglandin synthesis. As prostaglandins sensitize pain receptors, inhibition of their synthesis is responsible for the analgesic effects of diclofenac. Antipyretic effects may be due to action on the hypothalamus, resulting in peripheral dilation, increased cutaneous blood flow, and subsequent heat dissipation. CONFIDENCE standard compound; INTERNAL_ID 186; ORIGINAL_ACQUISITION_NO 4640; ORIGINAL_PRECURSOR_SCAN_NO 4636; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0 CONFIDENCE standard compound; INTERNAL_ID 186; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9659; ORIGINAL_PRECURSOR_SCAN_NO 9657 CONFIDENCE standard compound; INTERNAL_ID 186; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9639; ORIGINAL_PRECURSOR_SCAN_NO 9636 CONFIDENCE standard compound; INTERNAL_ID 186; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4656; ORIGINAL_PRECURSOR_SCAN_NO 4654 CONFIDENCE standard compound; INTERNAL_ID 186; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4640; ORIGINAL_PRECURSOR_SCAN_NO 4636 M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AB - Acetic acid derivatives and related substances S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BC - Antiinflammatory agents, non-steroids D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor CONFIDENCE standard compound; EAWAG_UCHEM_ID 201 CONFIDENCE standard compound; INTERNAL_ID 4093 CONFIDENCE standard compound; INTERNAL_ID 2346 CONFIDENCE standard compound; INTERNAL_ID 8569 CONFIDENCE standard compound; INTERNAL_ID 1147 D000893 - Anti-Inflammatory Agents KEIO_ID D128; [MS2] KO008928 D004791 - Enzyme Inhibitors D - Dermatologicals KEIO_ID D128

Diltiazem

C22H26N2O4S (414.1613)

Diltiazem is only found in individuals that have used or taken this drug. It is a benzothiazepine derivative with vasodilating action due to its antagonism of the actions of the calcium ion in membrane functions. It is also teratogenic. [PubChem]Possibly by deforming the channel, inhibiting ion-control gating mechanisms, and/or interfering with the release of calcium from the sarcoplasmic reticulum, diltiazem, like verapamil, inhibits the influx of extracellular calcium across both the myocardial and vascular smooth muscle cell membranes. The resultant inhibition of the contractile processes of the myocardial smooth muscle cells leads to dilation of the coronary and systemic arteries and improved oxygen delivery to the myocardial tissue. C - Cardiovascular system > C08 - Calcium channel blockers > C08D - Selective calcium channel blockers with direct cardiac effects > C08DB - Benzothiazepine derivatives C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AE - Muscle relaxants C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker

Fluconazole

C13H12F2N6O (306.1041)

Fluconazole is only found in individuals that have used or taken this drug. It is a triazole antifungal agent that is used to treat oropharyngeal candidiasis and cryptococcal meningitis in AIDS. [PubChem]Fluconazole interacts with 14-α demethylase, a cytochrome P-450 enzyme necessary to convert lanosterol to ergosterol. As ergosterol is an essential component of the fungal cell membrane, inhibition of its synthesis results in increased cellular permeability causing leakage of cellular contents. Fluconazole may also inhibit endogenous respiration, interact with membrane phospholipids, inhibit the transformation of yeasts to mycelial forms, inhibit purine uptake, and impair triglyceride and/or phospholipid biosynthesis. J - Antiinfectives for systemic use > J02 - Antimycotics for systemic use > J02A - Antimycotics for systemic use > J02AC - Triazole and tetrazole derivatives 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 > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065689 - Cytochrome P-450 CYP2C19 Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065688 - Cytochrome P-450 CYP2C9 Inhibitors D004791 - Enzyme Inhibitors > D065088 - Steroid Synthesis Inhibitors > D058888 - 14-alpha Demethylase Inhibitors COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Oxcarbazepine

C15H12N2O2 (252.0899)

Oxcarbazepine is structurally a derivative of carbamazepine, adding an extra oxygen atom to the benzylcarboxamide group. This difference helps reduce the impact on the liver of metabolizing the drug, and also prevents the serious forms of anemia occasionally associated with carbamazepine. Aside from this reduction in side effects, it is thought to have the same mechanism as carbamazepine - sodium channel inhibition - and is generally used to treat partial seizures in epileptic children and adults. D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers > D061567 - Voltage-Gated Sodium Channel Blockers N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AF - Carboxamide derivatives D065693 - Cytochrome P-450 Enzyme Inducers > D065701 - Cytochrome P-450 CYP3A Inducers C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D049990 - Membrane Transport Modulators

Oxymorphone

C17H19NO4 (301.1314)

An opioid analgesic with actions and uses similar to those of morphine, apart from an absence of cough suppressant activity. It is used in the treatment of moderate to severe pain, including pain in obstetrics. It may also be used as an adjunct to anesthesia. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1092) D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AA - Natural opium alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics

Ritonavir

C37H48N6O5S2 (720.3127)

Ritonavir is only found in individuals that have used or taken this drug. It is an HIV protease inhibitor that works by interfering with the reproductive cycle of HIV. [PubChem]Ritonavir 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 D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065692 - Cytochrome P-450 CYP3A Inhibitors COVID info from Guide to PHARMACOLOGY, DrugBank, clinicaltrial, clinicaltrials, clinical trial, clinical trials 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 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Tolbutamide

C12H18N2O3S (270.1038)

Tolbutamide is an oral antihyperglycemic agent used for the treatment of non-insulin-dependent diabetes mellitus (NIDDM). It is structurally similar to acetohexamide, chlorpropamide and tolazamide and belongs to the sulfonylurea class of insulin secretagogues, which act by stimulating cells of the pancreas to release insulin. Sulfonylureas increase both basal insulin secretion and meal-stimulated insulin release. Medications in this class differ in their dose, rate of absorption, duration of action, route of elimination and binding site on their target pancreatic cell receptor. Sulfonylureas also increase peripheral glucose utilization, decrease hepatic gluconeogenesis and may increase the number and sensitivity of insulin receptors. Sulfonylureas are associated with weight gain, though less so than insulin. Due to their mechanism of action, sulfonylureas may cause hypoglycemia and require consistent food intake to decrease this risk. The risk of hypoglycemia is increased in elderly, debilitated and malnourished individuals. Tolbutamide appears to be metabolized in the liver. Tolbutamide and its metabolites are excreted in urine (75-85\\%) and feces. CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4159; ORIGINAL_PRECURSOR_SCAN_NO 4157 CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8370; ORIGINAL_PRECURSOR_SCAN_NO 8367 CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8423; ORIGINAL_PRECURSOR_SCAN_NO 8420 CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8415; ORIGINAL_PRECURSOR_SCAN_NO 8413 CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4159; ORIGINAL_PRECURSOR_SCAN_NO 4156 CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4203; ORIGINAL_PRECURSOR_SCAN_NO 4202 ORIGINAL_ACQUISITION_NO 8354; CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_PRECURSOR_SCAN_NO 8351 CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8415; ORIGINAL_PRECURSOR_SCAN_NO 8412 CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4133; ORIGINAL_PRECURSOR_SCAN_NO 4130 CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8326; ORIGINAL_PRECURSOR_SCAN_NO 8324 CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8354; ORIGINAL_PRECURSOR_SCAN_NO 8351 CONFIDENCE standard compound; INTERNAL_ID 693; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4161; ORIGINAL_PRECURSOR_SCAN_NO 4157 A - Alimentary tract and metabolism > A10 - Drugs used in diabetes > A10B - Blood glucose lowering drugs, excl. insulins > A10BB - Sulfonylureas C78276 - Agent Affecting Digestive System or Metabolism > C29711 - Anti-diabetic Agent > C97936 - Sulfonylurea Antidiabetic Agent V - Various > V04 - Diagnostic agents > V04C - Other diagnostic agents > V04CA - Tests for diabetes D007004 - Hypoglycemic Agents

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

Atorvastatin

C33H35FN2O5 (558.253)

Atorvastatin (INN) is a member of the drug class known as statins, used for lowering cholesterol and thereby reducing cardiovascular disease. Atorvastatin inhibits a rate-determining enzyme located in hepatic tissue used in cholesterol synthesis, which lowers the amount of cholesterol produced. This also has the effect of lowering the total amount of LDL cholesterol; Atorvastatin is a member of the drug class known as statins, used for lowering cholesterol and thereby reducing cardiovascular disease. Atorvastatin inhibits a rate-determining enzyme located in hepatic tissue used in cholesterol synthesis, which lowers the amount of cholesterol produced. This also has the effect of lowering the total amount of LDL cholesterol; As with other statins, atorvastatin is a competitive inhibitor of HMG-CoA reductase. Unlike most others, however, it is a completely synthetic compound. HMG-CoA reductase catalyzes the reduction of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA) to mevalonate, which is the rate-limiting step in hepatic cholesterol biosynthesis. Inhibition of the enzyme decreases de novo cholesterol synthesis, increasing expression of low-density lipoprotein receptors (LDL receptors) on hepatocytes. This increases the LDL uptake by the hepatocytes, decreasing the amount of LDL in the blood. [HMDB] Atorvastatin is a member of the drug class known as statins, used for lowering cholesterol and thereby reducing cardiovascular disease. Atorvastatin inhibits a rate-determining enzyme located in hepatic tissue used in cholesterol synthesis, which lowers the amount of cholesterol produced. This also has the effect of lowering the total amount of LDL cholesterol; Atorvastatin is a member of the drug class known as statins, used for lowering cholesterol and thereby reducing cardiovascular disease. Atorvastatin inhibits a rate-determining enzyme located in hepatic tissue used in cholesterol synthesis, which lowers the amount of cholesterol produced. This also has the effect of lowering the total amount of LDL cholesterol; As with other statins, atorvastatin is a competitive inhibitor of HMG-CoA reductase. Unlike most others, however, it is a completely synthetic compound. HMG-CoA reductase catalyzes the reduction of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA) to mevalonate, which is the rate-limiting step in hepatic cholesterol biosynthesis. Inhibition of the enzyme decreases de novo cholesterol synthesis, increasing expression of low-density lipoprotein receptors (LDL receptors) on hepatocytes. This increases the LDL uptake by the hepatocytes, decreasing the amount of LDL in the blood. CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4818; ORIGINAL_PRECURSOR_SCAN_NO 4814 CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9293; ORIGINAL_PRECURSOR_SCAN_NO 9291 CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4848; ORIGINAL_PRECURSOR_SCAN_NO 4846 CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9346; ORIGINAL_PRECURSOR_SCAN_NO 9343 CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4838; ORIGINAL_PRECURSOR_SCAN_NO 4836 ORIGINAL_ACQUISITION_NO 4846; CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_PRECURSOR_SCAN_NO 4844 CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9248; ORIGINAL_PRECURSOR_SCAN_NO 9243 CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9306; ORIGINAL_PRECURSOR_SCAN_NO 9305 CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4854; ORIGINAL_PRECURSOR_SCAN_NO 4852 CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9353; ORIGINAL_PRECURSOR_SCAN_NO 9351 CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9350; ORIGINAL_PRECURSOR_SCAN_NO 9348 CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4846; ORIGINAL_PRECURSOR_SCAN_NO 4844 CONFIDENCE standard compound; INTERNAL_ID 1385; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4834; ORIGINAL_PRECURSOR_SCAN_NO 4833 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4366; ORIGINAL_PRECURSOR_SCAN_NO 4362 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9335; ORIGINAL_PRECURSOR_SCAN_NO 9331 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9233; ORIGINAL_PRECURSOR_SCAN_NO 9231 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9381; ORIGINAL_PRECURSOR_SCAN_NO 9378 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9353; ORIGINAL_PRECURSOR_SCAN_NO 9351 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4881; ORIGINAL_PRECURSOR_SCAN_NO 4879 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4377; ORIGINAL_PRECURSOR_SCAN_NO 4376 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4961; ORIGINAL_PRECURSOR_SCAN_NO 4959 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9365; ORIGINAL_PRECURSOR_SCAN_NO 9364 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4867; ORIGINAL_PRECURSOR_SCAN_NO 4865 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4882; ORIGINAL_PRECURSOR_SCAN_NO 4880 CONFIDENCE standard compound; INTERNAL_ID 358; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9339; ORIGINAL_PRECURSOR_SCAN_NO 9336 C - Cardiovascular system > C10 - Lipid modifying agents > C10A - Lipid modifying agents, plain > C10AA - Hmg coa reductase inhibitors D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D000924 - Anticholesteremic Agents D004791 - Enzyme Inhibitors > D019161 - Hydroxymethylglutaryl-CoA Reductase Inhibitors C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C471 - Enzyme Inhibitor > C1655 - HMG-CoA Reductase Inhibitor CONFIDENCE standard compound; INTERNAL_ID 1129 CONFIDENCE standard compound; INTERNAL_ID 8593 D009676 - Noxae > D000963 - Antimetabolites Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Atorvastatin is an orally active HMG-CoA reductase inhibitor, has the ability to effectively decrease blood lipids. Atorvastatin inhibits human SV-SMC proliferation and invasion with IC50s of 0.39 μM and 2.39 μM, respectively[1][2][3].

Carbamazepine-10,11-epoxide

C15H12N2O2 (252.0899)

Carbamazepine-10,11-epoxide is a metabolite of carbamazepine. Carbamazepine (CBZ) is an anticonvulsant and mood-stabilizing drug used primarily in the treatment of epilepsy and bipolar disorder, as well as trigeminal neuralgia. (Wikipedia) CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1073 CONFIDENCE standard compound; EAWAG_UCHEM_ID 916 CONFIDENCE standard compound; INTERNAL_ID 2038

2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine

C20H23N (277.183)

2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine, also known as EDDP, is a major inactive metabolite of the opioid methadone. Methadone is an opioid drug that is often used to treat addiction to other opioids, such as heroin, oxycodone or fentanyl.​ Methadone is metabolised in the liver and small intestine where it is converted to EDDP through N-demethylation and cyclization by CYP3A4 (PMID: 15501692, 27320437). EDDP and methadone are eliminated through the kidneys. As such it is common to monitor the urine of patients in a clinical and forensic settings. EDDP is formed through N-desmethylmethadone reacting with itself and cyclizing through condensation of the secondary amine with the carbonyl group (PMID: 27320437). EDDP belongs to the family of compounds known as Diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. EDDP is only found in individuals who have taken or been given methadone. CONFIDENCE standard compound; EAWAG_UCHEM_ID 2825

Mefenamic acid

C15H15NO2 (241.1103)

Mefenamic acid is only found in individuals that have used or taken this drug. It is a non-steroidal anti-inflammatory agent with analgesic, anti-inflammatory, and antipyretic properties. It is an inhibitor of cyclooxygenase. [PubChem]Mefenamic acid binds the prostaglandin synthetase receptors COX-1 and COX-2, inhibiting the action of prostaglandin synthetase. As these receptors have a role as a major mediator of inflammation and/or a role for prostanoid signaling in activity-dependent plasticity, the symptoms of pain are temporarily reduced. CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10159; ORIGINAL_PRECURSOR_SCAN_NO 10158 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10220; ORIGINAL_PRECURSOR_SCAN_NO 10219 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10207; ORIGINAL_PRECURSOR_SCAN_NO 10204 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10231; ORIGINAL_PRECURSOR_SCAN_NO 10228 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10194; ORIGINAL_PRECURSOR_SCAN_NO 10192 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10244; ORIGINAL_PRECURSOR_SCAN_NO 10242 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5516; ORIGINAL_PRECURSOR_SCAN_NO 5514 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5591; ORIGINAL_PRECURSOR_SCAN_NO 5590 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5509; ORIGINAL_PRECURSOR_SCAN_NO 5507 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5490; ORIGINAL_PRECURSOR_SCAN_NO 5489 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5522; ORIGINAL_PRECURSOR_SCAN_NO 5520 CONFIDENCE standard compound; INTERNAL_ID 327; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5497; ORIGINAL_PRECURSOR_SCAN_NO 5493 M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AG - Fenamates D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics CONFIDENCE standard compound; EAWAG_UCHEM_ID 208 EAWAG_UCHEM_ID 208; CONFIDENCE standard compound CONFIDENCE standard compound; INTERNAL_ID 1151 CONFIDENCE standard compound; INTERNAL_ID 2351 CONFIDENCE standard compound; INTERNAL_ID 8570 CONFIDENCE standard compound; INTERNAL_ID 4094 D000893 - Anti-Inflammatory Agents KEIO_ID M089; [MS2] KO009073 D004791 - Enzyme Inhibitors KEIO_ID M089

Mycophenolic acid

C17H20O6 (320.126)

Mycophenolic acid is an an immunosuppresant drug and potent anti-proliferative, and can be used in place of the older anti-proliferative azathioprine. It is usually used as part of triple therapy including a calcineurin inhibitor (ciclosporin or tacrolimus) and prednisolone. It is also useful in research for the selection of animal cells that express the E. coli gene coding for XGPRT (xanthine guanine phosphoribosyltransferase). L - Antineoplastic and immunomodulating agents > L04 - Immunosuppressants > L04A - Immunosuppressants > L04AA - Selective immunosuppressants D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents C471 - Enzyme Inhibitor > C2087 - Inosine Monophosphate Dehydrogenase Inhibitor C308 - Immunotherapeutic Agent > C574 - Immunosuppressant CONFIDENCE standard compound; INTERNAL_ID 8577 CONFIDENCE standard compound; INTERNAL_ID 2698 CONFIDENCE standard compound; INTERNAL_ID 4128 COVID info from COVID-19 Disease Map D000970 - Antineoplastic Agents D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Mycophenolic acid is a potent uncompetitive inosine monophosphate dehydrogenase (IMPDH) inhibitor with an EC50 of 0.24 μM.?Mycophenolic acid demonstrates antiviral effects against a wide range of RNA viruses including influenza. Mycophenolic acid is an immunosuppressive agent. Antiangiogenic and antitumor effects[1][2].

Pantoprazole

C16H15F2N3O4S (383.0751)

Pantozol; Pantoprazole (brand names Pantopan in Italy; Protium; Protonix; Pantozol; Pantor; Pantoloc) is a proton pump inhibitor drug used for short-term treatment of erosion and ulceration of the esophagus caused by gastroesophageal reflux disease. Initial treatment is generally of eight weeks duration, after which another eight week course of treatment may be considered if necessary. It can be used as a maintenance therapy for long term use after initial response is obtained; Pantoprazole is a proton pump inhibitor drug used for short-term treatment of erosion and ulceration of the esophagus caused by gastroesophageal reflux disease. Initial treatment is generally of eight weeks duration, after which another eight week course of treatment may be considered if necessary. It can be used as a maintenance therapy for long term use after initial response is obtained. Pantoprazole is metabolized in the liver by the cytochrome P450 system. Metabolism mainly consists of demethylation by CYP2C19 followed by sulfation. Another metabolic pathway is oxidation by CYP3A4. Pantoprazole metabolites are not thought to have any pharmacological significance; Protium; Pantor; Pantoloc) is a proton pump inhibitor drug used for short-term treatment of erosion and ulceration of the esophagus caused by gastroesophageal reflux disease. Initial treatment is generally of eight weeks duration, after which another eight week course of treatment may be considered if necessary. It can be used as a maintenance therapy for long term use after initial response is obtained; Protonix; Pantoprazole (brand names Pantopan in Italy. Pantozol; Pantoprazole (brand names Pantopan in Italy; Protium; Protonix; Pantozol; Pantor; Pantoloc) is a proton pump inhibitor drug used for short-term treatment of erosion and ulceration of the esophagus caused by gastroesophageal reflux disease. Initial treatment is generally of eight weeks duration, after which another eight week course of treatment may be considered if necessary. It can be used as a maintenance therapy for long term use after initial response is obtained; Pantoprazole is a proton pump inhibitor drug used for short-term treatment of erosion and ulceration of the esophagus caused by gastroesophageal reflux disease. Initial treatment is generally of eight weeks duration, after which another eight week course of treatment may be considered if necessary. It can be used as a maintenance therapy for long term use after initial response is obtained. A - Alimentary tract and metabolism > A02 - Drugs for acid related disorders > A02B - Drugs for peptic ulcer and gastro-oesophageal reflux disease (gord) > A02BC - Proton pump inhibitors C78276 - Agent Affecting Digestive System or Metabolism > C29701 - Anti-ulcer Agent > C29723 - Proton Pump Inhibitor D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents D004791 - Enzyme Inhibitors > D054328 - Proton Pump Inhibitors CONFIDENCE standard compound; INTERNAL_ID 8336 CONFIDENCE standard compound; INTERNAL_ID 2274

Tramadol

C16H25NO2 (263.1885)

Tramadol is only found in individuals that have used or taken this drug. It is a narcotic analgesic proposed for moderate to severe pain. It may be habituating (PubChem). Tramadol and its O-desmethyl metabolite (M1) are selective, weak OP3-receptor agonists. Opiate receptors are coupled with G-protein receptors and function as both positive and negative regulators of synaptic transmission via G-proteins that activate effector proteins. As the effector system is adenylate cyclase and cAMP is located at the inner surface of the plasma membrane, opioids decrease intracellular cAMP by inhibiting adenylate cyclase. Subsequently, the release of nociceptive neurotransmitters such as substance P, GABA, dopamine, acetylcholine, and noradrenaline is inhibited. The analgesic properties of tramadol can be attributed to norepinephrine and serotonin reuptake blockade in the CNS, which inhibits pain transmission in the spinal cord. The (+) enantiomer has a higher affinity for the OP3 receptor and preferentially inhibits serotonin uptake and enhances serotonin release. The (-) enantiomer preferentially inhibits norepinephrine reuptake by stimulating alpha(2)-adrenergic receptors. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent D002491 - Central Nervous System Agents > D000700 - Analgesics N - Nervous system > N02 - Analgesics > N02A - Opioids CONFIDENCE standard compound; EAWAG_UCHEM_ID 2567 CONFIDENCE standard compound; INTERNAL_ID 4103 CONFIDENCE standard compound; INTERNAL_ID 1117 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Phenacetin

C10H13NO2 (179.0946)

CONFIDENCE standard compound; INTERNAL_ID 800; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7488; ORIGINAL_PRECURSOR_SCAN_NO 7485 CONFIDENCE standard compound; INTERNAL_ID 800; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7488; ORIGINAL_PRECURSOR_SCAN_NO 7486 CONFIDENCE standard compound; INTERNAL_ID 800; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7450; ORIGINAL_PRECURSOR_SCAN_NO 7449 CONFIDENCE standard compound; INTERNAL_ID 800; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7440; ORIGINAL_PRECURSOR_SCAN_NO 7439 CONFIDENCE standard compound; INTERNAL_ID 800; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7504; ORIGINAL_PRECURSOR_SCAN_NO 7499 CONFIDENCE standard compound; INTERNAL_ID 800; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7480; ORIGINAL_PRECURSOR_SCAN_NO 7478 N - Nervous system > N02 - Analgesics > N02B - Other analgesics and antipyretics > N02BE - Anilides D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics [Raw Data] CBA18_Phenacetin_pos_40eV_1-10_01_709.txt [Raw Data] CBA18_Phenacetin_pos_20eV_1-10_01_707.txt [Raw Data] CBA18_Phenacetin_pos_10eV_1-10_01_706.txt [Raw Data] CBA18_Phenacetin_pos_50eV_1-10_01_710.txt [Raw Data] CBA18_Phenacetin_pos_30eV_1-10_01_708.txt

Nifedipine

C17H18N2O6 (346.1165)

Nifedipine has been formulated as both a long- and short-acting 1,4-dihydropyridine calcium channel blocker. It acts primarily on vascular smooth muscle cells by stabilizing voltage-gated L-type calcium channels in their inactive conformation. By inhibiting the influx of calcium in smooth muscle cells, nifedipine prevents calcium-dependent myocyte contraction and vasoconstriction. A second proposed mechanism for the drugs vasodilatory effects involves pH-dependent inhibition of calcium influx via inhibition of smooth muscle carbonic anhydrase. Nifedipine is used to treat hypertension and chronic stable angina. C - Cardiovascular system > C08 - Calcium channel blockers > C08C - Selective calcium channel blockers with mainly vascular effects > C08CA - Dihydropyridine derivatives C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D012102 - Reproductive Control Agents > D015149 - Tocolytic Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Purpurin

C14H8O5 (256.0372)

CONFIDENCE standard compound; INTERNAL_ID 760; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4870; ORIGINAL_PRECURSOR_SCAN_NO 4868 CONFIDENCE standard compound; INTERNAL_ID 760; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4852; ORIGINAL_PRECURSOR_SCAN_NO 4850 CONFIDENCE standard compound; INTERNAL_ID 760; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4850; ORIGINAL_PRECURSOR_SCAN_NO 4849 CONFIDENCE standard compound; INTERNAL_ID 760; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4850; ORIGINAL_PRECURSOR_SCAN_NO 4848 CONFIDENCE standard compound; INTERNAL_ID 760; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4861; ORIGINAL_PRECURSOR_SCAN_NO 4860 CONFIDENCE standard compound; INTERNAL_ID 760; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4843; ORIGINAL_PRECURSOR_SCAN_NO 4841 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8372 D004396 - Coloring Agents Purpurin is a natural anthraquinone compound from Rubia cordifolia L.. Purpurin has antidepressant-like effects[1]. Purpurin is a natural anthraquinone compound from Rubia cordifolia L.. Purpurin has antidepressant-like effects[1].

Estrone 3-sulfate

C18H22O5S (350.1188)

Estrone sulfate is a sulfated estrone derivative. Estrone sulfate acts as a long-lived reservoir that can be converted as needed to the more active estradiol (from estrone via 17 beta-hydroxysteroid dehydrogenase). Estrone Sulfate (E1S) is the most abundant circulating estrogen in non-pregnant women as well as normal men. Estrone is primarily synthesized from estrone sulfate. Estrone is an estrogenic hormone secreted by the ovaries and adipose tissues. Estrone is one of the three estrogens found in humans. The other two are estriol and estradiol. Estrone is the least prevalent of the three. Estradiol plays a critical role on reproductive and sexual functioning in women and it also affects other organs including the bones. Estriol is an estrogen that is prevalent primarily during pregnancy. [HMDB] Estrone sulfate is a sulfated estrone derivative. Estrone sulfate acts as a long-lived reservoir that can be converted as needed to the more active estradiol (from estrone via 17 beta-hydroxysteroid dehydrogenase). Estrone Sulfate (E1S) is the most abundant circulating estrogen in non-pregnant women as well as normal men. Estrone is primarily synthesized from estrone sulfate. Estrone is an estrogenic hormone secreted by the ovaries and adipose tissues. Estrone is one of the three estrogens found in humans. The other two are estriol and estradiol. Estrone is the least prevalent of the three. Estradiol plays a critical role on reproductive and sexual functioning in women and it also affects other organs including the bones. Estriol is an estrogen that is prevalent primarily during pregnancy. C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

2-Hydroxyestradiol

C18H24O3 (288.1725)

2-Hydroxyestradiol (2-OHE2), also known as estra-1,3,5(10)-triene-2,3,17beta-triol, is an endogenous steroid, catechol estrogen. 2-Hydroxyestradiol belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Thus, 2-hydroxyestradiol is considered to be a steroid molecule. It is a metabolite of estradiol, as well as a positional isomer of estriol. Transformation of estradiol to 2-hydroxyestradiol is a major metabolic pathway of estradiol in the liver. 2-Hydroxyestradiol is generated from estradiol via several cytochrome P450 enzymes. Specifically, CYP1A2 and CYP3A4 are the major enzymes catalyzing the 2-hydroxylation of estradiol. Conversion of estradiol into 2-hydroxyestradiol has been detected in the liver, uterus, breast, kidney, brain, and pituitary gland, as well as the placenta. 2-Hydroxyestradiol binds, with a low affinity, to estrogen receptors. 2-Hydroxyestradiol has approximately 7\\% and 11\\% of the affinity of estradiol at the estrogen receptors (ERs) ERalpha and ERbeta, respectively (PMID: 9048584). 2-Hydroxyestradiol is a catechol estrogen and in this regard bears some structural resemblance to the catecholamines dopamine, norepinephrine (noradrenaline), and epinephrine (adrenaline) (PMID: 447670). In accordance, 2-hydroxyestradiol has been found to interact with catecholamine systems. The steroid is known to compete with catecholamines for binding to catechol O-methyltransferase and tyrosine hydroxylase and to competitively inhibit these enzymes (PMID: 447670). Inactivity of COMT blocks inactivation of catechol hormones and catecholamine neurotransmitters. 2-Hydroxyestradiol is also reported to inhibit angiongensis and tumor cell growth (PMID: 9472688). 2-Hydroxyestradiol is generated from estradiol by a Cytochrome P450. 2-Hydroxyestradiol binds, with a low affinity, to estrogen receptors. It inhbits catechol-O-methyltransferase (COMT) activity. Inactivity of COMT blocks inactivation of catechol hormones and catecholamine neutransmitters. 2-Hydroxyestradiol is also reported to inhibit angiongensis and tumor cell growth (PMID: 9472688). [HMDB] C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

Pravastatin

C23H36O7 (424.2461)

Pravastatin is a member of the drug class of statins, used for lowering cholesterol and preventing cardiovascular disease. Pravastatin was identified originally in a mold called Nocardia autotrophica by researchers of the Sankyo Pharma Inc; An antilipemic fungal metabolite isolated from cultures of Nocardia autotrophica. It acts as a competitive inhibitor of HMG CoA reductase (hydroxymethylglutaryl CoA reductases); In medicine and pharmacology, pravastatin (Pravachol or Selektine) is a member of the drug class of statins, used for lowering cholesterol and preventing cardiovascular disease. C - Cardiovascular system > C10 - Lipid modifying agents > C10A - Lipid modifying agents, plain > C10AA - Hmg coa reductase inhibitors Pravastatin is a member of the drug class of statins, used for lowering cholesterol and preventing cardiovascular disease. D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D000924 - Anticholesteremic Agents D004791 - Enzyme Inhibitors > D019161 - Hydroxymethylglutaryl-CoA Reductase Inhibitors C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent C471 - Enzyme Inhibitor > C1655 - HMG-CoA Reductase Inhibitor CONFIDENCE standard compound; EAWAG_UCHEM_ID 2859 EAWAG_UCHEM_ID 2859; CONFIDENCE standard compound D009676 - Noxae > D000963 - Antimetabolites

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

Alfentanil

C21H32N6O3 (416.2536)

A short-acting opioid anesthetic and analgesic derivative of fentanyl. It produces an early peak analgesic effect and fast recovery of consciousness. Alfentanil is effective as an anesthetic during surgery, for supplementation of analgesia during surgical procedures, and as an analgesic for critically ill patients. [PubChem] D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics N - Nervous system > N01 - Anesthetics > N01A - Anesthetics, general > N01AH - Opioid anesthetics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics

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

Amprenavir

C25H35N3O6S (505.2246)

Amprenavir is only found in individuals that have used or taken this drug. It is a protease inhibitor used to treat HIV infection.Amprenavir 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 > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents 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

Astemizole

C28H31FN4O (458.2482)

Astemizole is a long-acting, non-sedating second generation antihistamine used in the treatment of allergy symptoms. It was withdrawn from market by the manufacturer in 1999 due to the potential to cause arrhythmias at high doses, especially when when taken with CYP inhibitors or grapefruit juice. R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D018926 - Anti-Allergic Agents Astemizole (R 43512), a second-generation antihistamine agent to diminish allergic symptoms with a long duration of action, is a histamine H1-receptor antagonist, with an IC50 of 4 nM. Astemizole also shows potent hERG K+ channel blocking activity with an IC50 of 0.9 nM. Astemizole has antipruritic effects[1][2].

Biperiden

C21H29NO (311.2249)

A muscarinic antagonist that has effects in both the central and peripheral nervous systems. It has been used in the treatment of arteriosclerotic, idiopathic, and postencephalitic parkinsonism. It has also been used to alleviate extrapyramidal symptoms induced by phenothiazine derivatives and reserpine. [PubChem] D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents N - Nervous system > N04 - Anti-parkinson drugs > N04A - Anticholinergic agents > N04AA - Tertiary amines C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists C78272 - Agent Affecting Nervous System > C38149 - Antiparkinsonian Agent Biperiden (KL 373) is a non-selective muscarinic receptor antagonist that competitively binds to M1 muscarinic receptors, thereby inhibiting acetylcholine and enhancing dopamine signaling in the central nervous system. Biperiden has the potential for the research of Parkinson's disease and other related psychiatric disorders[1][2].

Voriconazole

C16H14F3N5O (349.115)

Voriconazole (Vfend, Pfizer) is a triazole antifungal medication used to treat serious fungal infections. It is used to treat invasive fungal infections that are generally seen in patients who are immunocompromised. These include invasive candidiasis, invasive aspergillosis, and emerging fungal infections. J - Antiinfectives for systemic use > J02 - Antimycotics for systemic use > J02A - Antimycotics for systemic use > J02AC - Triazole and tetrazole derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D065088 - Steroid Synthesis Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065692 - Cytochrome P-450 CYP3A Inhibitors D004791 - Enzyme Inhibitors > D065088 - Steroid Synthesis Inhibitors > D058888 - 14-alpha Demethylase Inhibitors COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Butylate

C11H23NOS (217.15)

Cannabinol

C21H26O2 (310.1933)

C308 - Immunotherapeutic Agent > C574 - Immunosuppressant

Carbosulfan

C20H32N2O3S (380.2134)

C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor

Propoxyphene

C22H29NO2 (339.2198)

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

Trazodone

C19H22ClN5O (371.1513)

A serotonin uptake inhibitor that is used as an antidepressive agent. It has been shown to be effective in patients with major depressive disorders and other subsets of depressive disorders. It is generally more useful in depressive disorders associated with insomnia and anxiety. This drug does not aggravate psychotic symptoms in patients with schizophrenia or schizoaffective disorders. (From AMA Drug Evaluations Annual, 1994, p309) CONFIDENCE standard compound; INTERNAL_ID 712; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7040; ORIGINAL_PRECURSOR_SCAN_NO 7038 CONFIDENCE standard compound; INTERNAL_ID 712; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6960; ORIGINAL_PRECURSOR_SCAN_NO 6956 CONFIDENCE standard compound; INTERNAL_ID 712; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7037; ORIGINAL_PRECURSOR_SCAN_NO 7034 CONFIDENCE standard compound; INTERNAL_ID 712; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6996; ORIGINAL_PRECURSOR_SCAN_NO 6993 D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017367 - Selective Serotonin Reuptake Inhibitors D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants CONFIDENCE standard compound; INTERNAL_ID 2271 D049990 - Membrane Transport Modulators Trazodone (AF-1161 free base) is a serotonin receptor antagonist and reuptake inhibitor. Trazodone can be used for the research of major depressive disorder. Trazodone also has potential for sleep disorder research[1].

Ticlopidine

C14H14ClNS (263.0535)

Ticlopidine is an effective inhibitor of platelet aggregation. The drug has been found to significantly reduce infarction size in acute myocardial infarcts and is an effective antithrombotic agent in arteriovenous fistulas, aorto-coronary bypass grafts, ischemic heart disease, venous thrombosis, and arteriosclerosis. [PubChem] B - Blood and blood forming organs > B01 - Antithrombotic agents > B01A - Antithrombotic agents > B01AC - Platelet aggregation inhibitors excl. heparin D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065689 - Cytochrome P-450 CYP2C19 Inhibitors C78275 - Agent Affecting Blood or Body Fluid > C1327 - Antiplatelet Agent > C190801 - P2Y12 Inhibitor D018377 - Neurotransmitter Agents > D058905 - Purinergic Agents > D058914 - Purinergic Antagonists D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D006401 - Hematologic Agents > D005343 - Fibrinolytic Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3029 D050299 - Fibrin Modulating Agents D002317 - Cardiovascular Agents

Flecainide

C17H20F6N2O3 (414.1378)

A potent anti-arrhythmia agent, effective in a wide range of ventricular and atrial arrhythmias and tachycardias. Paradoxically, however, in myocardial infarct patients with either symptomatic or asymptomatic arrhythmia, flecainide exacerbates the arrhythmia and is not recommended for use in these patients. [PubChem] C - Cardiovascular system > C01 - Cardiac therapy > C01B - Antiarrhythmics, class i and iii > C01BC - Antiarrhythmics, class ic D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers > D061567 - Voltage-Gated Sodium Channel Blockers C78274 - Agent Affecting Cardiovascular System > C47793 - Antiarrhythmic Agent D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3020 CONFIDENCE standard compound; INTERNAL_ID 2276 D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker

Fluvoxamine

C15H21F3N2O2 (318.1555)

Fluvoxamine is an antidepressant which functions pharmacologically as a selective serotonin reuptake inhibitor. Though it is in the same class as other SSRI drugs, it is most often used to treat obsessive-compulsive disorder. Fluvoxamine has been in use in clinical practice since 1983 and has a clinical trial database comprised of approximately 35,000 patients. It was launched in the US in December 1994 and in Japan in June 1999. As of the end of 1995, more than 10 million patients worldwide have been treated with fluvoxamine. D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065689 - Cytochrome P-450 CYP2C19 Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065609 - Cytochrome P-450 CYP1A2 Inhibitors N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AB - Selective serotonin reuptake inhibitors D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017367 - Selective Serotonin Reuptake Inhibitors D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents C78272 - Agent Affecting Nervous System > C94725 - Selective Serotonin Reuptake Inhibitor D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent CONFIDENCE standard compound; INTERNAL_ID 8519 D049990 - Membrane Transport Modulators Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Gelsemin

C20H22N2O2 (322.1681)

Gelsemine, an alkaloid from the Chinese herb Gelsemium elegans, is effective in mitigating chronic pain. Antinociceptive effects. Gelsemine, an alkaloid from the Chinese herb Gelsemium elegans, is effective in mitigating chronic pain. Antinociceptive effects.

Terfenadine

C32H41NO2 (471.3137)

Terfenadine is only found in individuals that have used or taken this drug. In the U.S., Terfenadine was superseded by fexofenadine in the 1990s due to the risk of cardiac arrhythmia caused by QT interval prolongation.Terfenadine competes with histamine for binding at H1-receptor sites in the GI tract, uterus, large blood vessels, and bronchial muscle. This reversible binding of terfenadine to H1-receptors suppresses the formation of edema, flare, and pruritus resulting from histaminic activity. As the drug does not readily cross the blood-brain barrier, CNS depression is minimal. R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist Terfenadine ((±)-Terfenadine) is a potent open-channel blocker of hERG with an IC50 of 204 nM[1]. Terfenadine, an H1 histamine receptor antagonist, acts as a potent apoptosis inducer in melanoma cells through modulation of Ca2+ homeostasis. Terfenadine induces ROS-dependent apoptosis, simultaneously activates Caspase-4, -2, -9[2].

Indinavir

C36H47N5O4 (613.3628)

Indinavir is only found in individuals that have used or taken this drug. It is a potent and specific HIV protease inhibitor that appears to have good oral bioavailability. [PubChem]Indinavir inhibits the HIV viral protease enzyme which prevents cleavage of the gag-pol polyprotein, resulting in noninfectious, immature viral particles. CONFIDENCE standard compound; INTERNAL_ID 178; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3668; ORIGINAL_PRECURSOR_SCAN_NO 3666 CONFIDENCE standard compound; INTERNAL_ID 178; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7953; ORIGINAL_PRECURSOR_SCAN_NO 7951 CONFIDENCE standard compound; INTERNAL_ID 178; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7922; ORIGINAL_PRECURSOR_SCAN_NO 7919 CONFIDENCE standard compound; INTERNAL_ID 178; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3684; ORIGINAL_PRECURSOR_SCAN_NO 3682 CONFIDENCE standard compound; INTERNAL_ID 178; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7948; ORIGINAL_PRECURSOR_SCAN_NO 7944 INTERNAL_ID 178; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3703; ORIGINAL_PRECURSOR_SCAN_NO 3700 CONFIDENCE standard compound; INTERNAL_ID 178; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7958; ORIGINAL_PRECURSOR_SCAN_NO 7956 CONFIDENCE standard compound; INTERNAL_ID 178; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7938; ORIGINAL_PRECURSOR_SCAN_NO 7936 CONFIDENCE standard compound; INTERNAL_ID 178; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3664; ORIGINAL_PRECURSOR_SCAN_NO 3662 CONFIDENCE standard compound; INTERNAL_ID 178; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7884; ORIGINAL_PRECURSOR_SCAN_NO 7882 CONFIDENCE standard compound; INTERNAL_ID 178; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3703; ORIGINAL_PRECURSOR_SCAN_NO 3700 CONFIDENCE standard compound; INTERNAL_ID 178; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3663; ORIGINAL_PRECURSOR_SCAN_NO 3661 CONFIDENCE standard compound; INTERNAL_ID 178; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3661; ORIGINAL_PRECURSOR_SCAN_NO 3659 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

Phenylpropanolamine

C9H13NO (151.0997)

Phenylpropanolamine is a sympathomimetic that acts mainly by causing release of norepinephrine but also has direct agonist activity at some adrenergic receptors. It is most commonly used as a nasal vasoconstrictor and an appetite depressant. -- Pubchem [HMDB] Phenylpropanolamine is a sympathomimetic that acts mainly by causing release of norepinephrine but also has direct agonist activity at some adrenergic receptors. It is most commonly used as a nasal vasoconstrictor and an appetite depressant. -- Pubchem. R - Respiratory system > R01 - Nasal preparations > R01B - Nasal decongestants for systemic use > R01BA - Sympathomimetics D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D019141 - Respiratory System Agents > D014663 - Nasal Decongestants D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents D019440 - Anti-Obesity Agents > D001067 - Appetite Depressants CONFIDENCE standard compound; INTERNAL_ID 1547

Sparteine

C15H26N2 (234.2096)

Sparteine is a quinolizidine alkaloid and a quinolizidine alkaloid fundamental parent. Sparteine is a plant alkaloid derived from Cytisus scoparius and Lupinus mutabilis which may chelate calcium and magnesium. It is a sodium channel blocker, so it falls in the category of class 1a antiarrhythmic agents. Sparteine is not currently FDA-approved for human use, and its salt, sparteine sulfate, is one of the products that have been withdrawn or removed from the market for reasons of safety or effectiveness. Sparteine is a natural product found in Ormosia coarctata, Thermopsis chinensis, and other organisms with data available. A quinolizidine alkaloid isolated from several FABACEAE including LUPINUS; SPARTIUM; and CYTISUS. It has been used as an oxytocic and an anti-arrhythmia agent. It has also been of interest as an indicator of CYP2D6 genotype. See also: Cytisus scoparius flowering top (part of). C - Cardiovascular system > C01 - Cardiac therapy > C01B - Antiarrhythmics, class i and iii > C01BA - Antiarrhythmics, class ia C78274 - Agent Affecting Cardiovascular System > C47793 - Antiarrhythmic Agent D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D012102 - Reproductive Control Agents > D010120 - Oxytocics Annotation level-1 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 53 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 39 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 32 INTERNAL_ID 24; CONFIDENCE Reference Standard (Level 1) CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 24 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 17 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 9 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.395 beta-Isosparteine is a natural product found in Ulex airensis, Ulex densus, and other organisms with data available. A quinolizidine alkaloid isolated from several FABACEAE including LUPINUS; SPARTIUM; and CYTISUS. It has been used as an oxytocic and an anti-arrhythmia agent. It has also been of interest as an indicator of CYP2D6 genotype. (+)-Sparteine is a natural product found in Baptisia australis, Dermatophyllum secundiflorum, and other organisms with data available. A quinolizidine alkaloid isolated from several FABACEAE including LUPINUS; SPARTIUM; and CYTISUS. It has been used as an oxytocic and an anti-arrhythmia agent. It has also been of interest as an indicator of CYP2D6 genotype. (-)-Sparteine is a natural alkaloid isolated from beans. (-)-Sparteine is a natural alkaloid isolated from beans. (+)-Sparteine is a natural alkaloid acting as a ganglionic blocking agent. (+)-Sparteine competitively blocks nicotinic ACh receptor in the neurons. (+)-Sparteine is a natural alkaloid acting as a ganglionic blocking agent. (+)-Sparteine competitively blocks nicotinic ACh receptor in the neurons. (+)-Sparteine is a natural alkaloid acting as a ganglionic blocking agent. (+)-Sparteine competitively blocks nicotinic ACh receptor in the neurons.

Repaglinide

C27H36N2O4 (452.2675)

Repaglinide is an oral antihyperglycemic agent used for the treatment of non-insulin-dependent diabetes mellitus (NIDDM). It belongs to the meglitinide class of short-acting insulin secretagogues, which act by binding to cells of the pancreas to stimulate insulin release. Repaglinide induces an early insulin response to meals decreasing postprandial blood glucose levels. It should only be taken with meals and meal-time doses should be skipped with any skipped meal. Approximately one month of therapy is required before a decrease in fasting blood glucose is seen. Meglitnides may have a neutral effect on weight or cause a slight increase in weight. The average weight gain caused by meglitinides appears to be lower than that caused by sulfonylureas and insulin and appears to occur only in those naive to oral antidiabetic agents. Due to their mechanism of action, meglitinides may cause hypoglycemia although the risk is thought to be lower than that of sulfonylureas since their action is dependent on the presence of glucose. In addition to reducing postprandial and fasting blood glucose, meglitnides have been shown to decrease glycosylated hemoglobin (HbA1c) levels, which are reflective of the last 8-10 weeks of glucose control. Meglitinides appear to be more effective at lowering postprandial blood glucose than metformin, sulfonylureas and thiazolidinediones. Repaglinide is extensively metabolized in the liver and excreted in bile. Repaglinide metabolites do not possess appreciable hypoglycemic activity. Approximately 90\\% of a single orally administered dose is eliminated in feces and 8\\% in urine. C78276 - Agent Affecting Digestive System or Metabolism > C29711 - Anti-diabetic Agent > C98079 - Meglitinide Antidiabetic Agent A - Alimentary tract and metabolism > A10 - Drugs used in diabetes > A10B - Blood glucose lowering drugs, excl. insulins D007004 - Hypoglycemic Agents

Meperidine

C15H21NO2 (247.1572)

A narcotic analgesic that can be used for the relief of most types of moderate to severe pain, including postoperative pain and the pain of labor. Prolonged use may lead to dependence of the morphine type; withdrawal symptoms appear more rapidly than with morphine and are of shorter duration. [PubChem] D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AB - Phenylpiperidine derivatives D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics

Quinine

C20H24N2O2 (324.1838)

Quinine is a cinchona alkaloid that is cinchonidine in which the hydrogen at the 6-position of the quinoline ring is substituted by methoxy. It has a role as an antimalarial, a muscle relaxant and a non-narcotic analgesic. It is a conjugate base of a quinine(1+). It derives from a hydride of an (8S)-cinchonan. An alkaloid derived from the bark of the cinchona tree. It is used as an antimalarial drug, and is the active ingredient in extracts of the cinchona that have been used for that purpose since before 1633. Quinine is also a mild antipyretic and analgesic and has been used in common cold preparations for that purpose. It was used commonly and as a bitter and flavoring agent, and is still useful for the treatment of babesiosis. Quinine is also useful in some muscular disorders, especially nocturnal leg cramps and myotonia congenita, because of its direct effects on muscle membrane and sodium channels. The mechanisms of its antimalarial effects are not well understood. Quinine is an Antimalarial. Quinine is a natural cinchona alkaloid that has been used for centuries in the prevention and therapy of malaria. Quinine is also used for idiopathic muscle cramps. Quinine therapy has been associated with rare instances of hypersensitivity reactions which can be accompanied by hepatitis and mild jaundice. Quinine is a natural product found in Cinchona calisaya, Cinchona officinalis, and other organisms with data available. Quinine is a quinidine alkaloid isolated from the bark of the cinchona tree. Quinine has many mechanisms of action, including reduction of oxygen intake and carbohydrate metabolism; disruption of DNA replication and transcription via DNA intercalation; and reduction of the excitability of muscle fibers via alteration of calcium distribution. This agent also inhibits the drug efflux pump P-glycoprotein which is overexpressed in multi-drug resistant tumors and may improve the efficacy of some antineoplastic agents. (NCI04) Quinine is an alkaloid derived from the bark of the cinchona tree. It is used as an antimalarial drug, and is the active ingredient in extracts of the cinchona that have been used for that purpose since before 1633. Quinine is also a mild antipyretic and analgesic and has been used in common cold preparations for that purpose. It was used commonly and as a bitter and flavoring agent, and is still useful for the treatment of babesiosis. Quinine is also useful in some muscular disorders, especially nocturnal leg cramps and myotonia congenita, because of its direct effects on muscle membrane and sodium channels. The mechanisms of its antimalarial effects are not well understood. An alkaloid derived from the bark of the cinchona tree. It is used as an antimalarial drug, and is the active ingredient in extracts of the cinchona that have been used for that purpose since before 1633. Quinine is also a mild antipyretic and analgesic and has been used in common cold preparations for that purpose. It was used commonly and as a bitter and flavoring agent, and is still useful for the treatment of babesiosis. Quinine is also useful in some muscular disorders, especially nocturnal leg cramps and myotonia congenita, because of its direct effects on muscle membrane and sodium channels. The mechanisms of its antimalarial effects are not well understood. See also: Quinine Sulfate (active moiety of); Quinine salicylate (active moiety of); Quinine arsenite (active moiety of) ... View More ... Quinine is an alkaloid derived from the bark of the cinchona tree. It is used as an antimalarial drug, and is the active ingredient in extracts of the cinchona that have been used for that purpose since before 1633. Quinine is also a mild antipyretic and analgesic and has been used in common cold preparations for that purpose. It was used commonly and as a bitter and flavoring agent, and is still useful for the treatment of babesiosis. Quinine is also useful in some muscular disorders, especially nocturnal leg cramps and myotonia congenita, because of its direct effects on muscle membrane and sodium channels. The mechanisms of its antimalarial effects are not well understood. [PubChem]. P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01B - Antimalarials > P01BC - Methanolquinolines A cinchona alkaloid that is cinchonidine in which the hydrogen at the 6-position of the quinoline ring is substituted by methoxy. D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents D002491 - Central Nervous System Agents > D000700 - Analgesics It is used in tonics and bitter drinks [Raw Data] CB141_Quinine_pos_10eV_CB000051.txt [Raw Data] CB141_Quinine_pos_20eV_CB000051.txt [Raw Data] CB141_Quinine_pos_40eV_CB000051.txt [Raw Data] CB141_Quinine_pos_50eV_CB000051.txt [Raw Data] CB141_Quinine_pos_30eV_CB000051.txt Quinine is an alkaloid derived from the bark of the cinchona tree, acts as an anti-malaria agent. Quinine is a potassium channel inhibitor that inhibits WT mouse Slo3 (KCa5.1) channel currents evoked by voltage pulses to +100?mV with an IC50 of 169 μM[1][2]. Quinine is an alkaloid derived from the bark of the cinchona tree, acts as an anti-malaria agent. Quinine is a potassium channel inhibitor that inhibits WT mouse Slo3 (KCa5.1) channel currents evoked by voltage pulses to +100?mV with an IC50 of 169 μM[1][2].

Midazolam

C18H13ClFN3 (325.0782)

A short-acting hypnotic-sedative drug with anxiolytic and amnestic properties. It is used in dentistry, cardiac surgery, endoscopic procedures, as preanesthetic medication, and as an adjunct to local anesthesia. The short duration and cardiorespiratory stability makes it useful in poor-risk, elderly, and cardiac patients. It is water-soluble at pH less than 4 and lipid-soluble at physiological pH. [PubChem] Midazolam is a schedule IV drug in the United States. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CD - Benzodiazepine derivatives D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 3023 CONFIDENCE standard compound; INTERNAL_ID 1559 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Nefazodone

C25H32ClN5O2 (469.2244)

Nefazodone hydrochloride (trade name Serzone) is an antidepressant drug marketed by Bristol-Myers Squibb. Its sale was discontinued in 2003 in some countries, due to the small possibility of hepatic (liver) injury, which could lead to the need for a liver transplant, or even death. The incidence of severe liver damage is approximately 1 in 250,000 to 300,000 patient-years. On May 20, 2004, Bristol-Myers Squibb discontinued the sale of Serzone in the United States. [Wikipedia] D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D000068760 - Serotonin and Noradrenaline Reuptake Inhibitors D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants D049990 - Membrane Transport Modulators Nefazodone is an orally active phenylpiperazine antidepressant. Nefazodone can potently and selectively block postsynaptic 5-HT2A receptors, and moderately inhibit 5-HT and noradrenaline reuptake. Nefazodone can also relieve the adverse effects of stress on the the immune system of mice. Nefazodone has a high affinity for CYP3A4 isoenzyme, which indicates that it has certain risk of agent-agent interaction. Nefazodone. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=83366-66-9 (retrieved 2024-10-16) (CAS RN: 83366-66-9). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Nevirapine

C15H14N4O (266.1168)

Nevirapine is only found in individuals that have used or taken this drug. It is a potent, non-nucleoside reverse transcriptase inhibitor used in combination with nucleoside analogues for treatment of HIV infection and AIDS. [PubChem]Nevirapine binds directly to reverse transcriptase (RT) and blocks the RNA-dependent and DNA-dependent DNA polymerase activities by causing a disruption of the enzymes catalytic site. The activity of nevirapine does not compete with template or nucleoside triphosphates. J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AG - Non-nucleoside reverse transcriptase inhibitors C471 - Enzyme Inhibitor > C1589 - Reverse Transcriptase Inhibitor > C97453 - Non-nucleoside Reverse Transcriptase Inhibitor D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D018894 - Reverse Transcriptase Inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D044966 - Anti-Retroviral Agents D065693 - Cytochrome P-450 Enzyme Inducers > D065701 - Cytochrome P-450 CYP3A Inducers D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors C254 - Anti-Infective Agent > C281 - Antiviral Agent

Nicardipine

C26H29N3O6 (479.2056)

A potent calcium channel blockader with marked vasodilator action. It has antihypertensive properties and is effective in the treatment of angina and coronary spasms without showing cardiodepressant effects. It has also been used in the treatment of asthma and enhances the action of specific antineoplastic agents. [PubChem] CONFIDENCE standard compound; INTERNAL_ID 442; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3807; ORIGINAL_PRECURSOR_SCAN_NO 3803 CONFIDENCE standard compound; INTERNAL_ID 442; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3813; ORIGINAL_PRECURSOR_SCAN_NO 3810 CONFIDENCE standard compound; INTERNAL_ID 442; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7839; ORIGINAL_PRECURSOR_SCAN_NO 7837 CONFIDENCE standard compound; INTERNAL_ID 442; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7818; ORIGINAL_PRECURSOR_SCAN_NO 7816 CONFIDENCE standard compound; INTERNAL_ID 442; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7789; ORIGINAL_PRECURSOR_SCAN_NO 7787 CONFIDENCE standard compound; INTERNAL_ID 442; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3822; ORIGINAL_PRECURSOR_SCAN_NO 3819 CONFIDENCE standard compound; INTERNAL_ID 442; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3813; ORIGINAL_PRECURSOR_SCAN_NO 3811 CONFIDENCE standard compound; INTERNAL_ID 442; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3884; ORIGINAL_PRECURSOR_SCAN_NO 3883 CONFIDENCE standard compound; INTERNAL_ID 442; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3807; ORIGINAL_PRECURSOR_SCAN_NO 3805 CONFIDENCE standard compound; INTERNAL_ID 442; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7827; ORIGINAL_PRECURSOR_SCAN_NO 7825 CONFIDENCE standard compound; INTERNAL_ID 442; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7806; ORIGINAL_PRECURSOR_SCAN_NO 7805 CONFIDENCE standard compound; INTERNAL_ID 442; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7845; ORIGINAL_PRECURSOR_SCAN_NO 7843 C - Cardiovascular system > C08 - Calcium channel blockers > C08C - Selective calcium channel blockers with mainly vascular effects > C08CA - Dihydropyridine derivatives C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker

Paroxetine

C19H20FNO3 (329.1427)

Paroxetine hydrochloride and paroxetine mesylate belong to a class of antidepressant agents known as selective serotonin-reuptake inhibitors (SSRIs). Despite distinct structural differences between compounds in this class, SSRIs possess similar pharmacological activity. As with other antidepressant agents, several weeks of therapy may be required before a clinical effect is seen. SSRIs are potent inhibitors of neuronal serotonin reuptake. They have little to no effect on norepinephrine or dopamine reuptake and do not antagonize α- or β-adrenergic, dopamine D₂ or histamine H₁ receptors. During acute use, SSRIs block serotonin reuptake and increase serotonin stimulation of somatodendritic 5-HT_1A and terminal autoreceptors. Chronic use leads to desensitization of somatodendritic 5-HT_1A and terminal autoreceptors. The overall clinical effect of increased mood and decreased anxiety is thought to be due to adaptive changes in neuronal function that leads to enhanced serotonergic neurotransmission. Side effects include dry mouth, nausea, dizziness, drowsiness, sexual dysfunction and headache (see Toxicity section below for a complete listing of side effects). Side effects generally occur during the first two weeks of therapy and are usually less severe and frequent than those observed with tricyclic antidepressants. Paroxetine hydrochloride and mesylate are considered therapeutic alternatives rather than generic equivalents by the US Food and Drug Administration (FDA); both agents contain the same active moiety (i.e. paroxetine), but are formulated as different salt forms. Clinical studies establishing the efficacy of paroxetine in various conditions were performed using paroxetine hydrochloride. Since both agents contain the same active moiety, the clinical efficacy of both agents is thought to be similar. Paroxetine may be used to treat major depressive disorder (MDD), panic disorder with or without agoraphobia, obsessive-compulsive disorder (OCD), social anxiety disorder (social phobia), generalized anxiety disorder (GAD), post-traumatic stress disorder (PTSD) and premenstrual dysphoric disorder (PMDD). Paroxetine has the most evidence supporting its use for anxiety-related disorders of the SSRIs. It has the greatest anticholinergic activity of the agents in this class and compared to other SSRIs, paroxetine may cause greater weight gain, sexual dysfunction, sedation and constipation. D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065690 - Cytochrome P-450 CYP2D6 Inhibitors N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AB - Selective serotonin reuptake inhibitors D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017367 - Selective Serotonin Reuptake Inhibitors D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents C78272 - Agent Affecting Nervous System > C94725 - Selective Serotonin Reuptake Inhibitor D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent CONFIDENCE standard compound; INTERNAL_ID 8555 CONFIDENCE standard compound; INTERNAL_ID 1526 D049990 - Membrane Transport Modulators Paroxetine, a phenylpiperidine derivative, is a potent and selective serotonin reuptake inhibitor (SSRI). Paroxetine is a very weak inhibitor of norepinephrine (NE) uptake but it is still more potent at this site than the other SSRIs[1].

Oxycodone

C18H21NO4 (315.1471)

Oxycodone is only found in individuals that have used or taken this drug. It is a semisynthetic derivative of codeine that acts as a narcotic analgesic more potent and addicting than codeine. [PubChem]Oxycodone acts as a weak agonist at mu, kappa, and delta opioid receptors within the central nervous system (CNS). Oxycodone primarily affects mu-type opioid receptors, which are coupled with G-protein receptors and function as modulators, both positive and negative, of synaptic transmission via G-proteins that activate effector proteins. Binding of the opiate stimulates the exchange of GTP for GDP on the G-protein complex. As the effector system is adenylate cyclase and cAMP located at the inner surface of the plasma membrane, opioids decrease intracellular cAMP by inhibiting adenylate cyclase. Subsequently, the release of nociceptive neurotransmitters such as substance P, GABA, dopamine, acetylcholine, and noradrenaline is inhibited. Opioids such as oxycodone also inhibit the release of vasopressin, somatostatin, insulin, and glucagon. Opioids close N-type voltage-operated calcium channels (kappa-receptor agonist) and open calcium-dependent inwardly rectifying potassium channels (mu and delta receptor agonist). This results in hyperpolarization and reduced neuronal excitability. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AA - Natural opium alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics

Orphenadrine

C18H23NO (269.178)

Orphenadrine is only found in individuals that have used or taken this drug. It is a muscarinic antagonist used to treat drug-induced parkinsonism and to relieve pain from muscle spasm. [PubChem]Orphenadrine binds and inhibits both histamine H1 receptors and NMDA receptors. It restores the motor disturbances induced by neuroleptics, in particular the hyperkinesia. The dopamine deficiency in the striatum increases the stimulating effects of the cholinergic system. This stimulation is counteracted by the anticholinergic effect of orphenadrine. It may have a relaxing effect on skeletal muscle spasms and it has a mood elevating effect. D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065686 - Cytochrome P-450 CYP2B6 Inhibitors D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant CONFIDENCE standard compound; EAWAG_UCHEM_ID 3276

Proguanil

C11H16ClN5 (253.1094)

Proguanil is a prophylactic antimalarial drug, which works by stopping the malaria parasite, Plasmodium falciparum and Plasmodium vivax, from reproducing once it is in the red blood cells. It does this by inhibiting the enzyme, dihydrofolate reductase, which is involved in the reproduction of the parasite. P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01B - Antimalarials > P01BB - Biguanides D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent C471 - Enzyme Inhibitor > C2153 - Dihydrofolate Reductase Inhibitor D007004 - Hypoglycemic Agents > D001645 - Biguanides D009676 - Noxae > D000963 - Antimetabolites

m-chlorophenylpiperazine (m-CPP)

C10H13ClN2 (196.0767)

m-chlorophenylpiperazine (m-CPP) is a metabolite of trazodone. Trazodone (also sold under the brand names Desyrel, Oleptro, Beneficat, Deprax, Desirel, Molipaxin, Thombran, Trazorel, Trialodine, Trittico, and Mesyrel) is an antidepressant of the serotonin antagonist and reuptake inhibitor (SARI) class. It is a phenylpiperazine compound. Trazodone also has anxiolytic and hypnotic effects. Trazodone has considerably fewer prominent anticholinergic and sexual side effects than most of the tricyclic antidepressants (TCAs). (Wikipedia) D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists CONFIDENCE Parent Substance with Reference Standard (Level 1); INTERNAL_ID 1300 EAWAG_UCHEM_ID 2818; CONFIDENCE standard compound CONFIDENCE standard compound; EAWAG_UCHEM_ID 2818

10,11-Dihydroxycarbamazepine

C15H14N2O3 (270.1004)

10,11-Dihydroxycarbamazepine, also called carbamazepine diol, is a metabolite of both carbamazepine and oxcarbazepine. Carbamazepine (CBZ) is an anticonvulsant and mood-stabilizing drug used primarily in the treatment of epilepsy and bipolar disorder, as well as trigeminal neuralgia. Oxcarbazepine is an anticonvulsant and mood-stabilizing drug, used primarily in the treatment of epilepsy. It is also used to treat anxiety and mood disorders, and benign motor tics. (Wikipedia) CONFIDENCE standard compound; INTERNAL_ID 8581 CONFIDENCE standard compound; INTERNAL_ID 2668 CONFIDENCE standard compound; INTERNAL_ID 4109

Clarithromycin

C38H69NO13 (747.4769)

Clarithromycin, a semisynthetic macrolide antibiotic derived from erythromycin, inhibits bacterial protein synthesis by binding to the bacterial 50S ribosomal subunit. Binding inhibits peptidyl transferase activity and interferes with amino acid translocation during the translation and protein assembly process. Clarithromycin may be bacteriostatic or bactericidal depending on the organism and drug concentration. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01F - Macrolides, lincosamides and streptogramins > J01FA - Macrolides D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065692 - Cytochrome P-450 CYP3A Inhibitors COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C784 - Protein Synthesis Inhibitor > C261 - Macrolide Antibiotic CONFIDENCE standard compound; EAWAG_UCHEM_ID 191 EAWAG_UCHEM_ID 191; CONFIDENCE standard compound C254 - Anti-Infective Agent > C258 - Antibiotic CONFIDENCE standard compound; INTERNAL_ID 1053 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Methadone

C21H27NO (309.2093)

A synthetic opioid that is used as the hydrochloride. It is an opioid analgesic that is primarily a mu-opioid agonist. It has actions and uses similar to those of morphine. It also has a depressant action on the cough center and may be given to control intractable cough associated with terminal lung cancer. Methadone is also used as part of the treatment of dependence on opioid drugs, although prolonged use of methadone itself may result in dependence. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1082-3) CONFIDENCE standard compound; INTERNAL_ID 513; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8112; ORIGINAL_PRECURSOR_SCAN_NO 8110 CONFIDENCE standard compound; INTERNAL_ID 513; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8059; ORIGINAL_PRECURSOR_SCAN_NO 8057 CONFIDENCE standard compound; INTERNAL_ID 513; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8114; ORIGINAL_PRECURSOR_SCAN_NO 8112 CONFIDENCE standard compound; INTERNAL_ID 513; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8021; ORIGINAL_PRECURSOR_SCAN_NO 8016 CONFIDENCE standard compound; INTERNAL_ID 513; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8067; ORIGINAL_PRECURSOR_SCAN_NO 8064 CONFIDENCE standard compound; INTERNAL_ID 513; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8100; ORIGINAL_PRECURSOR_SCAN_NO 8098 N - Nervous system > N07 - Other nervous system drugs > N07B - Drugs used in addictive disorders > N07BC - Drugs used in opioid dependence D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D019141 - Respiratory System Agents > D000996 - Antitussive Agents D002491 - Central Nervous System Agents > D000700 - Analgesics CONFIDENCE standard compound; EAWAG_UCHEM_ID 2828 CONFIDENCE standard compound; INTERNAL_ID 1628

Ifosfamide

C7H15Cl2N2O2P (260.0248)

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

Erythromycin

C37H67NO13 (733.4612)

Erythromycin belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Thus, erythromycin is considered to be a macrolide lipid molecule. Erythromycin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Erythromycin is a macrolide antibiotic produced by Streptomyces erythreus. It inhibits bacterial protein synthesis by binding to bacterial 50S ribosomal subunits; binding inhibits peptidyl transferase activity and interferes with the translocation of amino acids during the translation and assembly of proteins. Erythromycin may be bacteriostatic or bactericidal depending on the organism and drug concentration. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01F - Macrolides, lincosamides and streptogramins > J01FA - Macrolides D - Dermatologicals > D10 - Anti-acne preparations > D10A - Anti-acne preparations for topical use > D10AF - Antiinfectives for treatment of acne S - Sensory organs > S01 - Ophthalmologicals > S01A - Antiinfectives > S01AA - Antibiotics D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C784 - Protein Synthesis Inhibitor > C261 - Macrolide Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic D005765 - Gastrointestinal Agents Erythromycin is a macrolide antibiotic produced by actinomycete?Streptomyces erythreus?with a broad spectrum of antimicrobial activity. Erythromycin binds to bacterial 50S ribosomal subunits and inhibits?RNA-dependent protein synthesis?by blockage of transpeptidation and/or translocation reactions, without affecting synthesis of nucleic acid[1][2]. Erythromycin also exhibits antitumor and neuroprotective effect in different fields of research[3][4]. Erythromycin is a macrolide antibiotic produced by actinomycete?Streptomyces erythreus?with a broad spectrum of antimicrobial activity. Erythromycin binds to bacterial 50S ribosomal subunits and inhibits?RNA-dependent protein synthesis?by blockage of transpeptidation and/or translocation reactions, without affecting synthesis of nucleic acid[1][2]. Erythromycin also exhibits antitumor and neuroprotective effect in different fields of research[3][4].

Tamoxifen

C26H29NO (371.2249)

Tamoxifen is only found in individuals that have used or taken this drug. It is one of the selective estrogen receptor modulators with tissue-specific activities. Tamoxifen acts as an anti-estrogen (inhibiting agent) in the mammary tissue, but as an estrogen (stimulating agent) in cholesterol metabolism, bone density, and cell proliferation in the endometrium. [PubChem]Tamoxifen binds to estrogen receptors (ER), inducing a conformational change in the receptor. This results in a blockage or change in the expression of estrogen dependent genes. The prolonged binding of tamoxifen to the nuclear chromatin of these results in reduced DNA polymerase activity, impaired thymidine utilization, blockade of estradiol uptake, and decreased estrogen response. It is likely that tamoxifen interacts with other coactivators or corepressors in the tissue and binds with different estrogen receptors, ER-alpha or ER-beta, producing both estrogenic and antiestrogenic effects. L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02B - Hormone antagonists and related agents > L02BA - Anti-estrogens D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D020847 - Estrogen Receptor Modulators D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1821 - Selective Estrogen Receptor Modulator C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor > C61074 - Serine/Threonine Kinase Inhibitor C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D050071 - Bone Density Conservation Agents D000970 - Antineoplastic Agents C1892 - Chemopreventive Agent

Aflatoxin B1

C17H12O6 (312.0634)

Aflatoxins are naturally occurring mycotoxins that are produced by many species of Aspergillus, a fungus. At least 13 different types of aflatoxin are produced in nature. Aflatoxin B1 is considered the most toxic and is produced by both Aspergillus flavus and Aspergillus parasiticus. The native habitat of Aspergillus is in soil, decaying vegetation, hay, and grains undergoing microbiological deterioration and it invades all types of organic substrates whenever conditions are favourable for its growth. Favourable conditions include high moisture content (at least 7\\\%) and high temperature. Aflatoxins B1 (AFB1) are contaminants of improperly stored foods; they are potent genotoxic and carcinogenic compounds, exerting their effects through damage to DNA. They can also induce mutations that increase oxidative damage (PMID: 17214555). Crops which are frequently affected by Aspergillus contamination include cereals (maize, sorghum, pearl millet, rice, wheat), oilseeds (peanut, soybean, sunflower, cotton), spices (chile peppers, black pepper, coriander, turmeric, ginger), and tree nuts (almond, pistachio, walnut, coconut, brazil nut). Production by Aspergillus flavus and Aspergillus parasiticus. Toxin causing Turkey X disease. One of the most potent carcinogens known in animals. Potential food contaminant especies in grains and nuts D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins D009676 - Noxae > D011042 - Poisons > D000348 - Aflatoxins Aflatoxin B1 (AFB1) is a Class 1A carcinogen, which is a secondary metabolite of Aspergillus flavus and A. parasiticus. Aflatoxin B1 (AFB1) mainly induces the transversion of G-->T in the third position of codon 249 of the p53 tumor suppressor gene, resulting in mutation[1][2].

Ethylmorphine

C19H23NO3 (313.1678)

A narcotic analgesic and antitussive. It is metabolized in the liver by ethylmorphine-N-demethylase and used as an indicator of liver function. It is not marketed in the US but is approved for use in various countries around the world. In the US it is a schedule II drug (single-entity) and schedule III drug (in combination products). R - Respiratory system > R05 - Cough and cold preparations > R05D - Cough suppressants, excl. combinations with expectorants > R05DA - Opium alkaloids and derivatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D019141 - Respiratory System Agents > D000996 - Antitussive Agents D002491 - Central Nervous System Agents > D000700 - Analgesics S - Sensory organs > S01 - Ophthalmologicals

Fexofenadine

C32H39NO4 (501.2879)

Fexofenadine is an antihistamine drug used in the treatment of hayfever and similar allergy symptoms. It was developed as a successor of and alternative to terfenadine, an antihistamine with potentially fatal contraindications. Fexofenadine, like other second-generation antihistamines, does not readily enter the brain from the blood, and so causes less drowsiness than first generation histamine receptor antagonists; Fexofenadine hydrochloride (brand names include Allegra and Telfast) is an antihistamine drug used in the treatment of hayfever and similar allergy symptoms. It was developed as a successor of and alternative to terfenadine, an antihistamine with potentially fatal contraindications. Fexofenadine, like other second generation antihistamines, does not readily enter the brain from the blood, and so causes less drowsiness than first-generation histamine-receptor antagonists. R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D018926 - Anti-Allergic Agents Fexofenadine (MDL-16455) is an orally active and nonsedative H1 receptor antagonist. Fexofenadine can be used in allergic rhinitis and chronic idiopathic urticarial research[1][2][3].

Aripiprazole

C23H27Cl2N3O2 (447.148)

Aripiprazole is a warning has gone out recently because of this drugs name. The -prazole ending of this drug name makes this drug sound like it is one of the proton pump inhibitors (such as omeprazole, pantoprazole, lansoprazole) which are used in treating peptic ulcer disease. However, aripiprazole and these drugs are in an entirely different class of drugs altogether and confusing the two can lead to some unnecessary side effects. Aripiprazole is the sixth and most recent of the atypical antipsychotic medications to be approved by the Food and Drug Administration (FDA) for the treatment of schizophrenia. It has also recently received FDA approval for the treatment of acute manic and mixed episodes associated with bipolar disorder. Aripiprazole appears to mediate its antipsychotic effects primarily by partial agonism at the Dopamine 2 (D2)receptor. Aripiprazole is an atypical antipsychotic and antidepressant used in the treatment of schizophrenia, bipolar disorder, and clinical depression. OPC is found in chinese cinnamon. D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018491 - Dopamine Agonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics Aripiprazole (OPC-14597), an atypical antipsychotic, is a potent and high-affinity dopamine D2 receptor partial agonist. Aripiprazole is an inverse agonist at 5-HT2B and 5-HT2A receptors and displays partial agonist actions at 5-HT1A, 5-HT2C, D3, and D4 receptors. Aripiprazole can be used for the research of schizophrenia and COVID19[1][2][3][4].

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

Dodecanoic acid

C12H24O2 (200.1776)

Dodecanoic acid, also known as dodecanoate or lauric acid, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Dodecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Dodecanoic acid is the main fatty acid in coconut oil and in palm kernel oil, and is believed to have antimicrobial properties. It is a white, powdery solid with a faint odour of bay oil. Dodecanoic acid, although slightly irritating to mucous membranes, has a very low toxicity and so is used in many soaps and shampoos. Defoamer, lubricant. It is used in fruit coatings. Occurs as glyceride in coconut oil and palm kernel oil. Simple esters are flavour ingredients Lauric acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=143-07-7 (retrieved 2024-07-01) (CAS RN: 143-07-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively. Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively.

Phenobarbital

C12H12N2O3 (232.0848)

Phenobarbital is only found in individuals that have used or taken this drug. It is a barbituric acid derivative that acts as a nonselective central nervous system depressant.Phenobarbital acts on GABAA receptors, increasing synaptic inhibition. This has the effect of elevating seizure threshold and reducing the spread of seizure activity from a seizure focus. Phenobarbital may also inhibit calcium channels, resulting in a decrease in excitatory transmitter release. The sedative-hypnotic effects of phenobarbital are likely the result of its effect on the polysynaptic midbrain reticular formation, which controls CNS arousal. Phenobarbital appears as odorless white crystalline powder or colorless crystals. A saturated aqueous solution is acid to litmus (approximately pH 5). Slightly bitter taste. (NTP, 1992) Phenobarbital is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and phenyl groups. It has a role as an anticonvulsant, a sedative, an excitatory amino acid antagonist and a drug allergen. Phenobarbital is a DEA Schedule IV controlled substance. Substances in the DEA Schedule IV have a low potential for abuse relative to substances in Schedule III. It is a Depressants substance. A barbituric acid derivative that acts as a nonselective central nervous system depressant. It promotes binding to inhibitory gamma-aminobutyric acid subtype receptors, and modulates chloride currents through receptor channels. It also inhibits glutamate induced depolarizations. Phenobarbital is a barbiturate that is widely used as a sedative and an antiseizure medication. Phenobarbital has been linked to rare instances of idiosyncratic liver injury that can be severe and even fatal. Phenobarbital is a long-acting barbituric acid derivative with antipsychotic property. Phenobarbital binds to and activates the gamma-aminobutyric acid (GABA)-A receptor, thereby mimicking the inhibitory actions of GABA in the brain. The activation effects of the phenobarbital-receptor-ionophore complex include increased frequency of chloride channel openings, membrane hyperpolarization and ultimately synaptic inhibition and decreased neuronal excitability. In addition, this agent inhibits glutamate induced depolarization. Phenobarbital is only found in individuals that have used or taken this drug. It is a barbituric acid derivative that acts as a nonselective central nervous system depressant. It promotes binding to inhibitory gamma-aminobutyric acid subtype receptors, and modulates chloride currents through receptor channels. It also inhibits glutamate induced depolarizations. [PubChem] Phenobarbital acts on GABAA receptors, increasing synaptic inhibition. This has the effect of elevating seizure threshold and reducing the spread of seizure activity from a seizure focus. Phenobarbital may also inhibit calcium channels, resulting in a decrease in excitatory transmitter release. The sedative-hypnotic effects of phenobarbital are likely the result of its effect on the polysynaptic midbrain reticular formation, which controls CNS arousal. A barbituric acid derivative that acts as a nonselective central nervous system depressant. It potentiates GAMMA-AMINOBUTYRIC ACID action on GABA-A RECEPTORS, and modulates chloride currents through receptor channels. It also inhibits glutamate induced depolarizations.

Amiodarone

C25H29I2NO3 (645.0237)

Amiodarone is only found in individuals that have used or taken this drug. It is an antianginal and antiarrhythmic drug. It increases the duration of ventricular and atrial muscle action by inhibiting Na,K-activated myocardial adenosine triphosphatase. There is a resulting decrease in heart rate and in vascular resistance. [PubChem]The antiarrhythmic effect of amiodarone may be due to at least two major actions. It prolongs the myocardial cell-action potential (phase 3) duration and refractory period and acts as a noncompetitive a- and b-adrenergic inhibitor. CONFIDENCE standard compound; INTERNAL_ID 378; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9504; ORIGINAL_PRECURSOR_SCAN_NO 9502 CONFIDENCE standard compound; INTERNAL_ID 378; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9437; ORIGINAL_PRECURSOR_SCAN_NO 9432 CONFIDENCE standard compound; INTERNAL_ID 378; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9523; ORIGINAL_PRECURSOR_SCAN_NO 9522 CONFIDENCE standard compound; INTERNAL_ID 378; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9470; ORIGINAL_PRECURSOR_SCAN_NO 9468 CONFIDENCE standard compound; INTERNAL_ID 378; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9458; ORIGINAL_PRECURSOR_SCAN_NO 9457 CONFIDENCE standard compound; INTERNAL_ID 378; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9497; ORIGINAL_PRECURSOR_SCAN_NO 9495 C - Cardiovascular system > C01 - Cardiac therapy > C01B - Antiarrhythmics, class i and iii > C01BD - Antiarrhythmics, class iii D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065609 - Cytochrome P-450 CYP1A2 Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065688 - Cytochrome P-450 CYP2C9 Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065690 - Cytochrome P-450 CYP2D6 Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065692 - Cytochrome P-450 CYP3A Inhibitors C78274 - Agent Affecting Cardiovascular System > C47793 - Antiarrhythmic Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D026902 - Potassium Channel Blockers D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3067 CONFIDENCE standard compound; INTERNAL_ID 2733 D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

4-Hydroxytamoxifen

C26H29NO2 (387.2198)

4-Hydroxytamoxifen (Afimoxifene) is a metabolite of Tamoxifen. Afimoxifene (4-hydroxytamoxifen) is a selective estrogen receptor modulator which is the active metabolite of tamoxifen. Afimoxifene is a transdermal gel formulation and is being developed by Ascend Therapeutics, Inc. under the trademark TamoGel. (Wikipedia) D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D020847 - Estrogen Receptor Modulators D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1821 - Selective Estrogen Receptor Modulator C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D000970 - Antineoplastic Agents C1892 - Chemopreventive Agent

Fenamiphos

C13H22NO3PS (303.1058)

CONFIDENCE standard compound; INTERNAL_ID 1097; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9512; ORIGINAL_PRECURSOR_SCAN_NO 9511 CONFIDENCE standard compound; INTERNAL_ID 1097; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9468; ORIGINAL_PRECURSOR_SCAN_NO 9467 CONFIDENCE standard compound; INTERNAL_ID 1097; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9521; ORIGINAL_PRECURSOR_SCAN_NO 9519 CONFIDENCE standard compound; INTERNAL_ID 1097; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9503; ORIGINAL_PRECURSOR_SCAN_NO 9502 CONFIDENCE standard compound; INTERNAL_ID 1097; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9453; ORIGINAL_PRECURSOR_SCAN_NO 9452 CONFIDENCE standard compound; INTERNAL_ID 1097; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9474; ORIGINAL_PRECURSOR_SCAN_NO 9473 Systemic agricultural nematocide. Cholinesterase inhibitor Fenamiphos is an organophosphate acetylcholinesterase inhibitor used as an insecticide C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D016573 - Agrochemicals D010575 - Pesticides

Fenthion

C10H15O3PS2 (278.02)

Fenthion is an insecticide with low mammalian toxicity. Fenthion is used in agriculture and against mosquito larvae in tropical fresh waters.Fenthion is an organothiophosphate insecticide, avicide, and acaricide. Like most other organophosphates, its mode of action is via cholinesterase inhibition. Due to its relatively low toxicity towards humans and mammals, fenthion is listed as moderately toxic compound in U.S. Environmental Protection Agency and World Health Organization toxicity class. (Wikipedia). Insecticide with low mammalian toxicity. It is used in agriculture and against mosquito larvae in tropical fresh waters D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals

Mirtazapine

C17H19N3 (265.1579)

Mirtazapine is an antidepressant introduced by Organon International in 1996 used for the treatment of moderate to severe depression. Mirtazapine has a tetracyclic chemical structure and is classified as a noradrenergic and specific serotonergic antidepressant (NaSSA). It is the only tetracyclic antidepressant that has been approved by the Food and Drug Administration to treat depression. [Wikipedia] D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants CONFIDENCE standard compound; EAWAG_UCHEM_ID 3622 CONFIDENCE standard compound; INTERNAL_ID 1551 (R)-Mirtazapine ((R)-Org3770) is a R(?)-enantiomer of Mirtazapine with antinociceptive properties in an animal model of acute thermal nociception. (R)-Mirtazapine is a 5-HT3 receptor antagonist. (R)-Mirtazapine is mainly metabolized by CYP3A4[1]. Mirtazapine (Org3770) is a potent and orally active noradrenergic and specific serotonergic antidepressant (NaSSA) agent. Mirtazapine is also a 5-HT2, 5-HT3, histamine H1 receptor and α2-adrenoceptor antagonist with pKi values of 8.05, 8.1, 9.3 and 6.95, respectively[1][2].

Gemfibrozil

C15H22O3 (250.1569)

A lipid-regulating agent that lowers elevated serum lipids primarily by decreasing serum triglycerides with a variable reduction in total cholesterol. These decreases occur primarily in the VLDL fraction and less frequently in the LDL fraction. Gemfibrozil increases HDL subfractions HDL2 and HDL3 as well as apolipoproteins A-I and A-II. Its mechanism of action has not been definitely established. [PubChem] CONFIDENCE standard compound; INTERNAL_ID 448; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5593; ORIGINAL_PRECURSOR_SCAN_NO 5591 CONFIDENCE standard compound; INTERNAL_ID 448; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5614; ORIGINAL_PRECURSOR_SCAN_NO 5613 CONFIDENCE standard compound; INTERNAL_ID 448; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5641; ORIGINAL_PRECURSOR_SCAN_NO 5637 CONFIDENCE standard compound; INTERNAL_ID 448; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5627; ORIGINAL_PRECURSOR_SCAN_NO 5624 CONFIDENCE standard compound; INTERNAL_ID 448; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5626; ORIGINAL_PRECURSOR_SCAN_NO 5624 CONFIDENCE standard compound; INTERNAL_ID 448; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5624; ORIGINAL_PRECURSOR_SCAN_NO 5622 C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent > C98150 - Fibrate Antilipidemic Agent D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065687 - Cytochrome P-450 CYP2C8 Inhibitors C - Cardiovascular system > C10 - Lipid modifying agents > C10A - Lipid modifying agents, plain > C10AB - Fibrates D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents CONFIDENCE standard compound; INTERNAL_ID 4077 CONFIDENCE standard compound; INTERNAL_ID 2691 D009676 - Noxae > D000963 - Antimetabolites Gemfibrozil is an activator of PPAR-α, used as a lipid-lowering agent; Gemfibrozil is also a nonselective inhibitor of several P450 isoforms, with Ki values for CYP2C9, 2C19, 2C8, and 1A2 of 5.8, 24, 69, and 82 μM, respectively.

Hydrocodone

C18H21NO3 (299.1521)

Hydrocodone is only found in individuals that have used or taken this drug. It is a narcotic analgesic related to codeine, but more potent and more addicting by weight. It is used also as cough suppressant. [PubChem]Hydrocodone acts as a weak agonist at OP1, OP2, and OP3 opiate receptors within the central nervous system (CNS). Hydrocodone primarily affects OP3 receptors, which are coupled with G-protein receptors and function as modulators, both positive and negative, of synaptic transmission via G-proteins that activate effector proteins. Binding of the opiate stimulates the exchange of GTP for GDP on the G-protein complex. As the effector system is adenylate cyclase and cAMP located at the inner surface of the plasma membrane, opioids decrease intracellular cAMP by inhibiting adenylate cyclase. Subsequently, the release of nociceptive neurotransmitters such as substance P, GABA, dopamine, acetylcholine, and noradrenaline is inhibited. Opioids such as hydrocodone also inhibit the release of vasopressin, somatostatin, insulin, and glucagon. Opioids close N-type voltage-operated calcium channels (OP2-receptor agonist) and open calcium-dependent inwardly rectifying potassium channels (OP3 and OP1 receptor agonist). This results in hyperpolarization and reduced neuronal excitability. R - Respiratory system > R05 - Cough and cold preparations > R05D - Cough suppressants, excl. combinations with expectorants > R05DA - Opium alkaloids and derivatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist C78273 - Agent Affecting Respiratory System > C66917 - Antitussive Agent D019141 - Respiratory System Agents > D000996 - Antitussive Agents D002491 - Central Nervous System Agents > D000700 - Analgesics

Oxybutynin

C22H31NO3 (357.2304)

Oxybutynin is an anticholinergic medication used to relieve urinary and bladder difficulties, including frequent urination and inability to control urination, by decreasing muscle spasms of the bladder. It competitively antagonizes the M1, M2, and M3 subtypes of the muscarinic acetylcholine receptor. G - Genito urinary system and sex hormones > G04 - Urologicals > G04B - Urologicals > G04BD - Drugs for urinary frequency and incontinence C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D000890 - Anti-Infective Agents > D000892 - Anti-Infective Agents, Urinary > D008333 - Mandelic Acids D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D000089162 - Genitourinary Agents > D064804 - Urological Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3025 Oxybutynin is an anticholinergic agent, which inhibits vascular Kv channels in a concentration-dependent manner, with an IC50 of 11.51 μM[1]. Oxybutynin is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.

N-Nitrosodibutylamine

C8H18N2O (158.1419)

CONFIDENCE standard compound; EAWAG_UCHEM_ID 3460 D009676 - Noxae > D002273 - Carcinogens

Lapachol

C15H14O3 (242.0943)

Lapachol is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone substituted by hydroxy and 3-methylbut-2-en-1-yl groups at positions 2 and 3, respectively. It is a natural compound that exhibits antibacterial and anticancer properties, first isolated in 1882 from the bark of Tabebuia avellanedae. It has a role as a plant metabolite, an antineoplastic agent, an antibacterial agent and an anti-inflammatory agent. It is a hydroxy-1,4-naphthoquinone and an olefinic compound. NA is a natural product found in Plenckia populnea, Stereospermum colais, and other organisms with data available. A hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone substituted by hydroxy and 3-methylbut-2-en-1-yl groups at positions 2 and 3, respectively. It is a natural compound that exhibits antibacterial and anticancer properties, first isolated in 1882 from the bark of Tabebuia avellanedae. D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D000970 - Antineoplastic Agents [Raw Data] CB290_Lapachol_pos_40eV_CB000086.txt [Raw Data] CB290_Lapachol_pos_50eV_CB000086.txt [Raw Data] CB290_Lapachol_pos_10eV_CB000086.txt [Raw Data] CB290_Lapachol_pos_30eV_CB000086.txt [Raw Data] CB290_Lapachol_pos_20eV_CB000086.txt [Raw Data] CB290_Lapachol_neg_10eV_000049.txt [Raw Data] CB290_Lapachol_neg_20eV_000049.txt [Raw Data] CB290_Lapachol_neg_40eV_000049.txt [Raw Data] CB290_Lapachol_neg_50eV_000049.txt [Raw Data] CB290_Lapachol_neg_30eV_000049.txt Lapachol is a naphthoquinone that was first isolated from Tabebuia avellanedae (Bignoniaceae)[1]. Lapachol shows anti-abscess, anti-ulcer, antileishmanial, anticarcinomic, antiedemic, anti-inflammatory, antimalarial, antiseptic, antitumor, antiviral, antibacterial, antifungal and pesticidal activities[2]. Lapachol is a naphthoquinone that was first isolated from Tabebuia avellanedae (Bignoniaceae)[1]. Lapachol shows anti-abscess, anti-ulcer, antileishmanial, anticarcinomic, antiedemic, anti-inflammatory, antimalarial, antiseptic, antitumor, antiviral, antibacterial, antifungal and pesticidal activities[2].

Praziquantel

C19H24N2O2 (312.1838)

Praziquantel is only found in individuals that have used or taken this drug. It is an anthelmintic used in most schistosome and many cestode infestations. [PubChem]Praziquantel works by causing severe spasms and paralysis of the worms muscles. This paralysis is accompanied - and probably caused - by a rapid Ca 2+ influx inside the schistosome. Morphological alterations are another early effect of praziquantel. These morphological alterations are accompanied by an increased exposure of schistosome antigens at the parasite surface. The worms are then either completely destroyed in the intestine or passed in the stool. An interesting quirk of praziquantel is that it is relatively ineffective against juvenile schistosomes. While initially effective, effectiveness against schistosomes decreases until it reaches a minimum at 3-4 weeks. Effectiveness then increases again until it is once again fully effective at 6-7 weeks. Glutathione S-transferase (GST), an essential detoxification enzyme in parasitic helminths, is a major vaccine target and a drug target against schistosomiasis. Schistosome calcium ion channels are currently the only known target of praziquantel. P - Antiparasitic products, insecticides and repellents > P02 - Anthelmintics > P02B - Antitrematodals > P02BA - Quinoline derivatives and related substances D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent

Trioxsalen

C14H12O3 (228.0786)

Trioxsalen, also known as trimethylpsoralen or trisoralen, is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Trioxsalen is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Trioxsalen can be found in wild celery, which makes trioxsalen a potential biomarker for the consumption of this food product. Trioxsalen can be found primarily in blood and urine. Trioxsalen (trimethylpsoralen, Trioxysalen or Trisoralen) is a furanocoumarin and a psoralen derivative. It is obtained from several plants, mainly Psoralea corylifolia. Like other psoralens it causes photosensitization of the skin. It is administered either topically or orally in conjunction with UV-A (the least damaging form of ultraviolet light) for phototherapy treatment of vitiligo and hand eczema. After photoactivation it creates interstrand cross-links in DNA, which can cause programmed cell death unless repaired by cellular mechanisms. In research it can be conjugated to dyes for confocal microscopy and used to visualize sites of DNA damage. The compound is also being explored for development of antisense oligonucleotides that can be cross-linked specifically to a mutant mRNA sequence without affecting normal transcripts differing at even a single base pair . Trioxsalen ispharmacologically inactive but when exposed to ultraviolet radiation or sunlight it is converted to its active metabolite to produce a beneficial reaction affecting the diseased tissue (DrugBank). Trioxsalen, also known as trimethylpsoralen, trioxysalen or trisoralen, belongs to the group of drugs called psoralens. It is also known as a furanocoumarin (PMID: 3196695). Trioxsalen is a pigmenting photosensitizing agent used to treat vitiligo, a condition characterized by loss of skin color (PMID: 4828534, 4441118). It is administered in conjunction with ultraviolet light A (UVA) to increase the skins sensitivity to sunlight. Trioxsalen functions through inducing interstrand crosslinks in DNA. It has been reported that use of trioxsalen increases the chance of skin cancer and cataracts. Trioxsalen is only found in individuals that have used or taken this drug. D - Dermatologicals > D05 - Antipsoriatics > D05B - Antipsoriatics for systemic use > D05BA - Psoralens for systemic use D - Dermatologicals > D05 - Antipsoriatics > D05A - Antipsoriatics for topical use > D05AD - Psoralens for topical use D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins C78284 - Agent Affecting Integumentary System > C29708 - Anti-psoriatic Agent D003879 - Dermatologic Agents Trioxsalen (Trisoralen), a psoralen derivative, is a photochemical DNA crosslinker. Trioxsalen only works after photoactivation with near ultraviolet light. Trioxsalen is a photosensitizer that can be used for the research of vitiligo and hand eczema. Trioxsalen is used for visualization of genomic interstrand cross-links localized by laser photoactivation Trimethylpsoralen. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=3902-71-4 (retrieved 2024-09-04) (CAS RN: 3902-71-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Zonisamide

C8H8N2O3S (212.0256)

Zonisamide is a sulfonamide anticonvulsant approved for use as an adjunctive therapy in adults with partial-onset seizures. Zonisamide may be a carbonic anhydrase inhibitor although this is not one of the primary mechanisms of action. Zonisamide may act by blocking repetitive firing of voltage-gated sodium channels leading to a reduction of T-type calcium channel currents, or by binding allosterically to GABA receptors. This latter action may inhibit the uptake of the inhibitory neurotransmitter GABA while enhancing the uptake of the excitatory neurotransmitter glutamate. C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002491 - Central Nervous System Agents > D000927 - Anticonvulsants N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics D000077264 - Calcium-Regulating Hormones and Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3132 D049990 - Membrane Transport Modulators

Hydromorphone

C17H19NO3 (285.1365)

Hydromorphone is only found in individuals that have used or taken this drug. It is an opioid analgesic derived from morphine and used mainly as an analgesic. It has a shorter duration of action and is more potent than morphine. [PubChem]Hydromorphone is a narcotic analgesic; its principal therapeutic effect is relief of pain. Hydromorphone interacts predominantly with the opioid mu-receptors. These mu-binding sites are discretely distributed in the human brain, with high densities in the posterior amygdala, hypothalamus, thalamus, nucleus caudatus, putamen, and certain cortical areas. They are also found on the terminal axons of primary afferents within laminae I and II (substantia gelatinosa) of the spinal cord and in the spinal nucleus of the trigeminal nerve. In clinical settings, Hydromorphone exerts its principal pharmacological effect on the central nervous system and gastrointestinal tract. Hydromorphone also binds with kappa-receptors which are thought to mediate spinal analgesia, miosis and sedation. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AA - Natural opium alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics

Sufentanil

C22H30N2O2S (386.2028)

Sufentanil is only found in individuals that have used or taken this drug. It is an opioid analgesic that is used as an adjunct in anesthesia, in balanced anesthesia, and as a primary anesthetic agent. [PubChem]Opiate receptors are coupled with G-protein receptors and function as both positive and negative regulators of synaptic transmission via G-proteins that activate effector proteins. Binding of the opiate stimulates the exchange of GTP for GDP on the G-protein complex. As the effector system is adenylate cyclase and cAMP located at the inner surface of the plasma membrane, opioids decrease intracellular cAMP by inhibiting adenylate cyclase. Subsequently, the release of nociceptive neurotransmitters such as substance P, GABA, dopamine, acetylcholine and noradrenaline is inhibited. Opioids also inhibit the release of vasopressin, somatostatin, insulin and glucagon. Sufentanils analgesic activity is, most likely, due to its conversion to morphine. Opioids open calcium-dependent inwardly rectifying potassium channels (OP1 receptor agonist). This results in hyperpolarization and reduced neuronal excitability. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics N - Nervous system > N01 - Anesthetics > N01A - Anesthetics, general > N01AH - Opioid anesthetics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics

Quetiapine

C21H25N3O2S (383.1667)

The most common side effect is sedation, and is prescribed specifically for this effect in patients with sleep disorders. Seroquel will put the patient into a drowsy state, and will help the patient fall asleep. It is one of the most sedating of all anti psychotic drugs, rivaling even the most sedating older antipsychotics. Many prescriptions call for the entire dose to be taken before bedtime because of its sedative effects. Although quetiapine is approved by the FDA for the treatment of schizophrenia and bipolar disorder, it is frequently prescribed for off-label purposes including insomnia or the treatment of anxiety disorders. Due to its sedative side effects, reports of quetiapine abuse (sometimes by insufflating crushed tablets) have emerged in medical literature; Quetiapine belongs to a series of neuroleptics known as "atypical antipsychotics", which have become increasingly popular alternatives to "typical antipsychotics" such as haloperidol. Quetiapine HAS approvals for the treatment of schizophrenia and acute mania in bipolar disorder. It is also used off-label to treat other disorders, such as post-traumatic stress disorder, alcoholism, obsessive compulsive disorder, anxiety disorders, hallucinations in Parkinsons disease patients using ropinirole, and as a sedative for those with sleep disorders. The most common side effect is sedation, and is prescribed specifically for this effect in patients with sleep disorders. Seroquel will put the patient into a drowsy state, and will help the patient fall asleep. It is one of the most sedating of all anti psychotic drugs, rivaling even the most sedating older antipsychotics. Many prescriptions call for the entire dose to be taken before bedtime because of its sedative effects. Although quetiapine is approved by the FDA for the treatment of schizophrenia and bipolar disorder, it is frequently prescribed for off-label purposes including insomnia or the treatment of anxiety disorders. Due to its sedative side effects, reports of quetiapine abuse (sometimes by insufflating crushed tablets) have emerged in medical literature; for the same reason, abuse of other antipsychotics, such as chlorpromazine (Thorazine), may occur as well, but research related to the abuse of typical antipsychotics is limited. for the same reason, abuse of other antipsychotics, such as chlorpromazine (Thorazine), may occur as well, but research related to the abuse of typical antipsychotics is limited. The most common side effect is sedation, and is prescribed specifically for this effect in patients with sleep disorders. Seroquel will put the patient into a drowsy state, and will help the patient fall asleep. It is one of the most sedating of all anti psychotic drugs, rivaling even the most sedating older antipsychotics. Many prescriptions call for the entire dose to be taken before bedtime because of its sedative effects. Although quetiapine is approved by the FDA for the treatment of schizophrenia and bipolar disorder, it is frequently prescribed for off-label purposes including insomnia or the treatment of anxiety disorders. Due to its sedative side effects, reports of quetiapine abuse (sometimes by insufflating crushed tablets) have emerged in medical literature; Quetiapine belongs to a series of neuroleptics known as "atypical antipsychotics", which have become increasingly popular alternatives to "typical antipsychotics" such as haloperidol. N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AH - Diazepines, oxazepines, thiazepines and oxepines D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78272 - Agent Affecting Nervous System > C66885 - Serotonin Antagonist C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Quetiapine (ICI204636) is a 5-HT receptors agonist with a pEC50 of 4.77 for human 5-HT1A receptor. Quetiapine is a dopamine receptor antagonist with a pIC50 of 6.33 for human D2 receptor. Quetiapine has moderate to high affinity for the human D2, HT1A, 5-HT2A, 5-HT2C receptor with pKis of 7.25, 5.74, 7.54, 5.55. Antidepressant and anxiolytic effects[1].

Tizanidine

C9H8ClN5S (253.0189)

Tizanidine is a short-acting drug for the management of spasticity. Tizanidine is an agonist at a2-adrenergic receptor sites and presumably reduces spasticity by increasing presynaptic inhibition of motor neurons. In animal models, tizanidine has no direct effect on skeletal muscle fibers or the neuromuscular junction, and no major effect on monosynaptic spinal reflexes. The effects of tizanidine are greatest on polysynaptic pathways. The overall effect of these actions is thought to reduce facilitation of spinal motor neurons. Tizanidine has two major metabolites: (1) 5-chloro-4-(2-imidazolin-4-on-2-ylamino)-2,1,3-benzothiazdiazole and (2) 5-chloro-4-(2-imidazolin-4-on-2-ylamino)-2,1,3-benzothiadiazole (PMID: 9929503, 19961320). M - Musculo-skeletal system > M03 - Muscle relaxants > M03B - Muscle relaxants, centrally acting agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D002491 - Central Nervous System Agents > D000700 - Analgesics Tizanidine is an α2-adrenergic receptor agonist and inhibits neurotransmitter release from CNS noradrenergic neurons. Target: α2-adrenergic receptor Tizanidine is a drug that is used as a muscle relaxant. It is a centrally acting α2 adrenergic agonist. It is used to treat the spasms, cramping, and tightness of muscles caused by medical problems such as multiple sclerosis, ALS, spastic diplegia, back pain, or certain other injuries to the spine or central nervous system. It is also prescribed off-label for migraine headaches, as a sleep aid, and as an anticonvulsant. It is also prescribed for some symptoms of fibromyalgia. Tizanidine has been found to be as effective as other antispasmodic drugs and has superior tolerability to that of baclofen and diazepam. Tizanidine can be very strong even at the 2 mg dose and may cause hypotension, so caution is advised when it is used in patients who have a history of orthostatic hypotension, or when switching from gel cap to tablet form and vice versa. Tizanidine can occasionally cause liver damage, generally the hepatocellular type. Clinical trials show that up to 5\% of patients treated with tizanidine had elevated liver function test values, though symptoms disappeared upon withdrawal of the drug. Care should be used when first beginning treatment with tizanidine with regular liver tests for the first 6 months of treatment.

Omeprazole

C17H19N3O3S (345.1147)

Omeprazole is a highly effective inhibitor of gastric acid secretion used in the therapy of stomach ulcers, dyspepsia, peptic ulcer disease , gastroesophageal reflux disease and Zollinger-Ellison syndrome. The drug inhibits the H(+)-K(+)-ATPase (H(+)-K(+)-exchanging ATPase) in the proton pump of Gastric Parietal Cells.--Pubchem. Omeprazole is one of the most widely prescribed drugs internationally and is available over the counter in some countries. Proton pump inhibitor, inhibits gastric acid secretion. Antiulcer agent. It is used in combination with Amoxicillin for eradication of Helicobacter pylori and for the treatment of gastroesophageal reflux disease (CCD) A - Alimentary tract and metabolism > A02 - Drugs for acid related disorders > A02B - Drugs for peptic ulcer and gastro-oesophageal reflux disease (gord) > A02BC - Proton pump inhibitors C78276 - Agent Affecting Digestive System or Metabolism > C29701 - Anti-ulcer Agent > C29723 - Proton Pump Inhibitor COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents D004791 - Enzyme Inhibitors > D054328 - Proton Pump Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Omeprazole (H 16868), a proton pump inhibitor (PPI), is available for treatment of acid-related gastrointestinal disorders. Omeprazole shows competitive inhibition of CYP2C19 activity with a Ki of 2 to 6 μM[1]. Omeprazole also inhibits growth of Gram-positive and Gram-negative bacteria[2].Omeprazole is a potent brain penetrant neutral sphingomyelinase (N-SMase) inhibitor (exosome inhibitor)[3].

Montelukast

C35H36ClNO3S (585.2104)

Montelukast is a leukotriene receptor antagonist (LTRA) used for the maintenance treatment of asthma and to relieve symptoms of seasonal allergies. It is usually administered orally. Montelukast blocks the action of leukotriene D4 on the cysteinyl leukotriene receptor CysLT1 in the lungs and bronchial tubes by binding to it. This reduces the bronchoconstriction otherwise caused by the leukotriene, and results in less inflammation. Because of its method of operation, it is not useful for the treatment of acute asthma attacks. Again because of its very specific locus of operation, it does not interact with other allergy medications such as theophylline. Montelukast is marketed in United States and many other countries by Merck & Co. with the brand name Singulair. It is available as oral tablets, chewable tablets, and oral granules. In India and other countries, it is also marketed under the brand name Montair®, produced by Indian company Cipla. R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03D - Other systemic drugs for obstructive airway diseases > R03DC - Leukotriene receptor antagonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D020024 - Leukotriene Antagonists D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists D065693 - Cytochrome P-450 Enzyme Inducers > D065694 - Cytochrome P-450 CYP1A2 Inducers COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Tamsulosin

C20H28N2O5S (408.1719)

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

Docetaxel

C43H53NO14 (807.3466)

Docetaxel (sold under the brand name Taxotere) is a clinically well-established anti-mitotic chemotherapy medication (that is, it interferes with cell division). It is used mainly for the treatment of breast, ovarian, prostate, and non-small cell lung cancer. Docetaxel binds to microtubules reversibly with high affinity and has a maximum stoichiometry of 1 mole docetaxel per mole tubulin in microtubules. Docetaxel has been FDA-approved to treat patients who have locally advanced, or metastatic breast, or non-small-cell lung cancer who have undergone anthracycline-based chemotherapy and failed to stop cancer progression or relapsed. Docetaxel has a European approval for use in hormone-refractory prostate cancer. Docetaxel is a chemotherapeutic agent and is a cytotoxic compound. It is effectively a biologically damaging drug. As with all chemotherapy, adverse effects are common and many varying side-effects have been documented. Because docetaxel is a cell-cycle specific agent, it is cytotoxic to all dividing cells in the body. This includes tumour cells as well as hair follicles, bone marrow, and other germ cells. For this reason, common chemotherapy side effects such as alopecia occur (this can sometimes be permanent). The drug company Sanofi Aventis claims that they do not routinely keep this data. A survey being conducted in northwest France aims to establish exactly how many patients are being disfigured in this way. Independent studies show it could be as high as 6.3\\\% which puts this ASE in the common and frequent classification. Docetaxel is mainly metabolized in the liver by the cytochrome P450 CYP3A4 and CYP3A5 subfamilies of isoenzymes. Metabolism is principally oxidative and at the tert-butylpropionate side chain, resulting first in an alcohol docetaxel (M2), which is then cyclized to three further metabolites (M1, M3, and M4). M1 and M3 are two diastereomeric hydroxyoxazolidinones and M4 is an oxazolidinedione. Phase II trials of 577 patients showed that docetaxel clearance is related to body surface area and plasma levels of hepatic enzyme alpha-1-acid glycoprotein. Docetaxel is of the chemotherapy drug class taxane and is a semi-synthetic analogue of paclitaxel (Taxol), an extract from the bark of the rare Pacific yew tree Taxus brevifolia. Due to the scarcity of paclitaxel, extensive research was carried out which lead to the formulation of docetaxel, an esterified product of 10-deacetylbaccatin III. It was extracted from the renewable and readily available European yew tree. Drug interactions may be the result of altered pharmacokinetics or pharmacodynamics due to one of the drugs involved. Cisplatin, dexamethasone, doxorubicin, etoposide, and vinblastine are all potentially co-administered with docetaxel and did not modify docetaxel plasma binding in phase II studies. Cisplatin is known to have a complex interaction with some CYPs and has, in some events, been shown to reduce docetaxel clearance by up to 25\\\%. Anticonvulsants induce some metabolic pathways relevant to docetaxel. CYP450 and CYP3A show increased expression in response to the use of anticonvulsants and the metabolism of docetaxel metabolite M4 is processed by these CYPs. A corresponding increase in clearance of M4 by 25\\\% is observed in patients taking phenytoin and phenobarbital, common anticonvulsants. STAMPEDE is a UK-based six-arm, five-stage, open-label randomized controlled trial involving more than 3000 men. Arms C and E of this trial involve administering docetaxel to men starting long-term hormone therapy for the first time. This could be newly diagnosed metastatic, non-metastatic, or high-risk, previously-treated prostate cancer. The trial tests the value of the drug earlier in the treatment pathway instead of waiting until it has become androgen-independent. Docetaxel anhydrous is a tetracyclic diterpenoid that is paclitaxel with the N-benzyloxycarbonyl group replaced by N-tert-butoxycarbonyl, and the acetoxy group at position 10 replaced by a hydroxy group. It has a role as an antineoplastic agent, a photosensitizing agent and an antimalarial. It is a tetracyclic diterpenoid and a secondary alpha-hydroxy ketone. It derives from a hydride of a taxane. Docetaxel is a clinically well established anti-mitotic chemotherapy medication used mainly for the treatment of breast, ovarian, and non-small cell lung cancer. Docetaxel reversibly binds to tubulin with high affinity in a 1:1 stoichiometric ratio Docetaxel anhydrous is a Microtubule Inhibitor. The physiologic effect of docetaxel anhydrous is by means of Microtubule Inhibition. Docetaxel is an antineoplastic agent that has a unique mechanism of action as an inhibitor of cellular mitosis and that currently plays a central role in the therapy of many solid tumors including breast and lung cancer. Docetaxel therapy is frequently associated with serum enzyme elevations which are usually transient and mild, but more importantly has been linked to rapid onset, severe hypersensitivity reactions that can be associated with acute hepatic necrosis, liver failure and death. Docetaxel is a natural product found in Penicillium ubiquetum with data available. Docetaxel is a semi-synthetic, second-generation taxane derived from a compound found in the European yew tree, Taxus baccata. Docetaxel displays potent and broad antineoplastic properties; it binds to and stabilizes tubulin, thereby inhibiting microtubule disassembly which results in cell- cycle arrest at the G2/M phase and cell death. This agent also inhibits pro-angiogenic factors such as vascular endothelial growth factor (VEGF) and displays immunomodulatory and pro-inflammatory properties by inducing various mediators of the inflammatory response. Docetaxel has been studied for use as a radiation-sensitizing agent. (NCI04) Docetaxel Anhydrous is the anhydrous form of docetaxel, a semisynthetic side-chain analogue of paclitaxel with antineoplastic property. Docetaxel binds specifically to the beta-tubulin subunit of microtubules and thereby antagonizes the disassembly of the microtubule proteins. This results in the persistence of aberrant microtubule structures and results in cell-cycle arrest and subsequent cell death. Docetaxel is a clinically well established anti-mitotic chemotherapy medication used mainly for the treatment of breast, ovarian, and non-small cell lung cancer. Docetaxel binds to microtubules reversibly with high affinity and has a maximum stoichiometry of one mole docetaxel per mole tubulin in microtubules. A semisynthetic analog of PACLITAXEL used in the treatment of locally advanced or metastatic BREAST NEOPLASMS and NON-SMALL CELL LUNG CANCER. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01C - Plant alkaloids and other natural products > L01CD - Taxanes 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 Same as: D07866 Docetaxel (RP-56976) is a microtubule?depolymerization inhibitor, with an IC50 of 0.2 μM. Docetaxel attenuates the effects of?bcl-2 and bcl-xL gene expression. Docetaxel arrests the cell cycle at G2/M and leads to cell apoptosis. Docetaxel has anti-cancer activity[1][3].

Fenfluramine

C12H16F3N (231.1235)

A - Alimentary tract and metabolism > A08 - Antiobesity preparations, excl. diet products > A08A - Antiobesity preparations, excl. diet products > A08AA - Centrally acting antiobesity products D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017367 - Selective Serotonin Reuptake Inhibitors D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics C78272 - Agent Affecting Nervous System > C29728 - Anorexiant D049990 - Membrane Transport Modulators KEIO_ID F016; [MS2] KO009107 KEIO_ID F016

Metoprolol

C15H25NO3 (267.1834)

Metoprolol is a selective beta1 receptor blocker used in treatment of several diseases of the cardiovascular system. It is marketed under the brand name Lopressor by Novartis, and Toprol (in the USA); Seleken or Selokeen (elsewhere); A selective adrenergic beta-1-blocking agent with no stimulatory action. Its binding to plasma albumin is weaker than alprenolol and it may be useful in the treatment of several diseases of the cardiovascular system; Metoprolol is a selective beta1 receptor blocker used in treatment of several diseases of the cardiovascular system. It is marketed under the brand name Lopressor by Novartis, and Toprol (in the USA); Seleken or Selokeen (elsewhere); as Minax by Alphapharm (in Australia), as Betaloc by AstraZeneca and as Corvitol by Berlin-Chemie AG; A selective adrenergic beta-1-blocking agent with no stimulatory action. Its binding to plasma albumin is weaker than alprenolol and it may be useful in angina pectoris, hypertension, or cardiac arrhythmias; as Minax by Alphapharm (in Australia), as Betaloc by AstraZeneca and as Corvitol by Berlin-Chemie AG. C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AB - Beta blocking agents, selective C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents Metoprolol is an orally active, selective β1-adrenoceptor antagonist. Metoprolol shows anti-inflammation, antitumor and anti-angiogenic properties[1][2][3].

Rabeprazole

C18H21N3O3S (359.1304)

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

Cyclosporine

C62H111N11O12 (1201.8413)

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

Primolut depot

C27H40O4 (428.2926)

CONFIDENCE standard compound; INTERNAL_ID 655; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10390; ORIGINAL_PRECURSOR_SCAN_NO 10389 CONFIDENCE standard compound; INTERNAL_ID 655; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10271; ORIGINAL_PRECURSOR_SCAN_NO 10269 CONFIDENCE standard compound; INTERNAL_ID 655; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10375; ORIGINAL_PRECURSOR_SCAN_NO 10374 CONFIDENCE standard compound; INTERNAL_ID 655; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10383; ORIGINAL_PRECURSOR_SCAN_NO 10381 CONFIDENCE standard compound; INTERNAL_ID 655; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10318; ORIGINAL_PRECURSOR_SCAN_NO 10317 CONFIDENCE standard compound; INTERNAL_ID 655; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10339; ORIGINAL_PRECURSOR_SCAN_NO 10337 D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D011372 - Progestins C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone

Cisapride

C23H29ClFN3O4 (465.1831)

In many countries (including Canada) cisapride has been either withdrawn or has had its indications limited due to reports about long QT syndrome due to cisapride, which predisposes to arrhythmias. The FDA issued a warning letter regarding this risk to health care professionals and patients. A - Alimentary tract and metabolism > A03 - Drugs for functional gastrointestinal disorders > A03F - Propulsives > A03FA - Propulsives D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists C78272 - Agent Affecting Nervous System > C267 - Antiemetic Agent D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents Cisapride (R 51619) is an orally active 5-HT4 receptor agonist with an EC50 value of 140 nM. Cisapride is a hERG blocker with an IC50 value of 9.4 nM. Cisapride is a gastroprokinetic agent that stimulates gastrointestinal motor activity[1][2][3][4].

Diflunisal

C13H8F2O3 (250.0441)

Diflunisal, a salicylate derivative, is a nonsteroidal anti-inflammatory agent (NSAIA) with pharmacologic actions similar to other prototypical NSAIAs. Diflunisal possesses anti-inflammatory, analgesic and antipyretic activity. Though its mechanism of action has not been clearly established, most of its actions appear to be associated with inhibition of prostaglandin synthesis via the arachidonic acid pathway. Diflunisal is used to relieve pain accompanied with inflammation and in the symptomatic treatment of rheumatoid arthritis and osteoarthritis. N - Nervous system > N02 - Analgesics > N02B - Other analgesics and antipyretics > N02BA - Salicylic acid and derivatives D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D004791 - Enzyme Inhibitors KEIO_ID D058

Fenoprofen

C15H14O3 (242.0943)

Fenoprofen is only found in individuals that have used or taken this drug. It is an anti-inflammatory analgesic and antipyretic highly bound to plasma proteins. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding. [PubChem]Fenoprofens exact mode of action is unknown, but it is thought that prostaglandin synthetase inhibition is involved. Fenoprofen has been shown to inhibit prostaglandin synthetase isolated from bovine seminal vesicles. M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AE - Propionic acid derivatives D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors

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

Flurbiprofen

C15H13FO2 (244.09)

Flurbiprofen, a propionic acid derivative, is a nonsteroidal anti-inflammatory agent (NSAIA) with antipyretic and analgesic activity. Oral formulations of flurbiprofen may be used for the symptomatic treatment of rheumatoid arthritis, osteoarthritis and anklylosing spondylitis. Flurbiprofen may also be used topically prior to ocular surgery to prevent or reduce intraoperative miosis. Flurbiprofen is structurally and pharmacologically related to fenoprofen, ibuprofen, and ketoprofen. M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AE - Propionic acid derivatives S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BC - Antiinflammatory agents, non-steroids D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic R - Respiratory system > R02 - Throat preparations > R02A - Throat preparations D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C471 - Enzyme Inhibitor > C29577 - Carbonic Anhydrase Inhibitor D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors

Grandisin

C24H32O7 (432.2148)

Abacavir

C14H18N6O (286.1542)

Abacavir is only found in individuals that have used or taken this drug. It is a powerful nucleoside analog reverse transcriptase inhibitor (NRTI) used to treat HIV and AIDS. [Wikipedia]Abacavir is a carbocyclic synthetic nucleoside analogue. Intracellularly, abacavir is converted by cellular enzymes to the active metabolite carbovir triphosphate, an analogue of deoxyguanosine-5-triphosphate (dGTP). Carbovir triphosphate inhibits the activity of HIV-1 reverse transcriptase (RT) both by competing with the natural substrate dGTP and by its incorporation into viral DNA. J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AF - Nucleoside and nucleotide reverse transcriptase inhibitors C471 - Enzyme Inhibitor > C1589 - Reverse Transcriptase Inhibitor > C97452 - Nucleoside Reverse Transcriptase Inhibitor D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D018894 - Reverse Transcriptase Inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D044966 - Anti-Retroviral Agents D009676 - Noxae > D000963 - Antimetabolites > D015224 - Dideoxynucleosides D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors C254 - Anti-Infective Agent > C281 - Antiviral Agent

Paliperidone

C23H27FN4O3 (426.2067)

Paliperidone is the primary active metabolite of the older antipsychotic risperidone. While its specific mechanism of action is unknown, it is believed that paliperidone and risperidone act via similar if not the same pathways. It has been proposed that the drugs therapeutic activity in schizophrenia is mediated through a combination of central dopamine Type 2 (D2) and serotonin Type 2 (5HT2A) receptor antagonism. Paliperidone is also active as an antagonist at alpha 1 and alpha 2 adrenergic receptors and H1 histaminergic receptors, which may explain some of the other effects of the drug. Paliperidone was approved by the FDA for treatment of schizophrenia on December 20, 2006. D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C66883 - Dopamine Antagonist N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics Paliperidone (9-Hydroxyrisperidone), the major active metabolite of Risperidone, is a dopamine D2 antagonist and 5-HT2A antagonist. Paliperidone is also active as an antagonist at α1 and α2 adrenergic receptors and H1-histaminergic receptors. Paliperidone, a antipsychotic agent, shows efficacy against schizophrenia[1]. Paliperidone (9-Hydroxyrisperidone), the major active metabolite of Risperidone, is a dopamine D2 antagonist and 5-HT2A antagonist. Paliperidone is also active as an antagonist at α1 and α2 adrenergic receptors and H1-histaminergic receptors. Paliperidone, a antipsychotic agent, shows efficacy against schizophrenia[1].

Lamivudine

C8H11N3O3S (229.0521)

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

Lopinavir

C37H48N4O5 (628.3625)

Lopinavir is only found in individuals that have used or taken this drug. It is an antiretroviral of the protease inhibitor class. It is marketed by Abbott as Kaletra, a co-formulation with a sub-therapeutic dose of ritonavir, as a component of combination therapy to treat HIV/AIDS.Lopinavir inhibits the HIV viral protease enzyme. This prevents cleavage of the gag-pol polyprotein and, therefore, improper viral assembly results. This subsequently results in non-infectious, immature viral particles. D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065692 - Cytochrome P-450 CYP3A Inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D000084762 - Viral Protease Inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D044966 - Anti-Retroviral Agents COVID info from DrugBank, clinicaltrial, clinicaltrials, clinical trial, clinical trials 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 CONFIDENCE standard compound; INTERNAL_ID 2288 Same as: D01425 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Phenytoin

C15H12N2O2 (252.0899)

An anticonvulsant that is used in a wide variety of seizures. It is also an anti-arrhythmic and a muscle relaxant. The mechanism of therapeutic action is not clear, although several cellular actions have been described including effects on ion channels, active transport, and general membrane stabilization. The mechanism of its muscle relaxant effect appears to involve a reduction in the sensitivity of muscle spindles to stretch. Phenytoin has been proposed for several other therapeutic uses, but its use has been limited by its many adverse effects and interactions with other drugs. [PubChem] CONFIDENCE standard compound; INTERNAL_ID 827; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3943; ORIGINAL_PRECURSOR_SCAN_NO 3941 CONFIDENCE standard compound; INTERNAL_ID 920; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3971; ORIGINAL_PRECURSOR_SCAN_NO 3969 CONFIDENCE standard compound; INTERNAL_ID 920; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3970; ORIGINAL_PRECURSOR_SCAN_NO 3969 CONFIDENCE standard compound; INTERNAL_ID 827; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3970; ORIGINAL_PRECURSOR_SCAN_NO 3969 CONFIDENCE standard compound; INTERNAL_ID 920; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3951; ORIGINAL_PRECURSOR_SCAN_NO 3950 CONFIDENCE standard compound; INTERNAL_ID 920; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3943; ORIGINAL_PRECURSOR_SCAN_NO 3941 CONFIDENCE standard compound; INTERNAL_ID 827; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3985; ORIGINAL_PRECURSOR_SCAN_NO 3983 CONFIDENCE standard compound; INTERNAL_ID 827; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3971; ORIGINAL_PRECURSOR_SCAN_NO 3969 CONFIDENCE standard compound; INTERNAL_ID 827; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3951; ORIGINAL_PRECURSOR_SCAN_NO 3950 CONFIDENCE standard compound; INTERNAL_ID 920; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3953; ORIGINAL_PRECURSOR_SCAN_NO 3948 CONFIDENCE standard compound; INTERNAL_ID 827; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3953; ORIGINAL_PRECURSOR_SCAN_NO 3948 CONFIDENCE standard compound; INTERNAL_ID 920; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3985; ORIGINAL_PRECURSOR_SCAN_NO 3983 D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers > D061567 - Voltage-Gated Sodium Channel Blockers N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AB - Hydantoin derivatives D065693 - Cytochrome P-450 Enzyme Inducers > D065694 - Cytochrome P-450 CYP1A2 Inducers C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants CONFIDENCE standard compound; EAWAG_UCHEM_ID 3319 D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker

Uridine diphosphate glucuronic acid

C15H22N2O18P2 (580.0343)

Uridine diphosphate glucuronic acid, also known as udpglucuronate or udp-D-glucuronic acid, is a member of the class of compounds known as pyrimidine nucleotide sugars. Pyrimidine nucleotide sugars are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. Uridine diphosphate glucuronic acid is soluble (in water) and a moderately acidic compound (based on its pKa). Uridine diphosphate glucuronic acid can be synthesized from alpha-D-glucuronic acid. Uridine diphosphate glucuronic acid can also be synthesized into UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid. Uridine diphosphate glucuronic acid can be found in a number of food items such as parsley, chervil, black mulberry, and malabar plum, which makes uridine diphosphate glucuronic acid a potential biomarker for the consumption of these food products. Uridine diphosphate glucuronic acid can be found primarily in human liver tissue. Uridine diphosphate glucuronic acid exists in all living species, ranging from bacteria to humans. In humans, uridine diphosphate glucuronic acid is involved in several metabolic pathways, some of which include etoposide metabolism pathway, estrone metabolism, tamoxifen action pathway, and androgen and estrogen metabolism. Uridine diphosphate glucuronic acid is also involved in several metabolic disorders, some of which include porphyria variegata (PV), glycogenosis, type III. cori disease, debrancher glycogenosis, 17-beta hydroxysteroid dehydrogenase III deficiency, and hereditary coproporphyria (HCP). Uridine diphosphate glucuronic acid is made from UDP-glucose by UDP-glucose 6-dehydrogenase (EC 1.1.1.22) using NAD+ as a cofactor. It is the source of the glucuronosyl group in glucuronosyltransferase reactions . Uridine diphosphate glucuronic acid is a nucleoside diphosphate sugar which serves as a source of glucuronic acid for polysaccharide biosynthesis. It may also be epimerized to UDP Iduronic acid, which donates Iduronic acid to polysaccharides. In animals, UDP glucuronic acid is used for formation of many glucosiduronides with various aglycones. The transfer of glucuronic acid from UDP-alpha-D-glucuronic acid onto a terminal galactose residue is done by beta1,3-glucuronosyltransferases, responsible for the completion of the protein-glycosaminoglycan linkage region of proteoglycans and of the HNK1 epitope of glycoproteins and glycolipids. In humans the enzyme galactose-beta-1,3-glucuronosyltransferase I completes the synthesis of the common linker region of glycosaminoglycans (GAGs) by transferring glucuronic acid (GlcA) onto the terminal galactose of the glycopeptide primer of proteoglycans. The GAG chains of proteoglycans regulate major biological processes such as cell proliferation and recognition, extracellular matrix deposition, and morphogenesis. (PMID:16815917). Acquisition and generation of the data is financially supported in part by CREST/JST.

Lovastatin acid

C24H38O6 (422.2668)

C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent A polyketide obtained by hydrolysis of the pyranone ring of lovastatin. C471 - Enzyme Inhibitor > C1655 - HMG-CoA Reductase Inhibitor

Rifampin

C43H58N4O12 (822.4051)

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

Uridine 5'-diphosphate

C9H14N2O12P2 (404.0022)

Uridine 5-diphosphate, also known as 5-UDP, UDP or uridine diphosphoric acid, belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety. UDP is also classified as a nucleotide diphosphate. It is an ester of pyrophosphoric acid with the nucleoside uridine. UDP consists of a pyrophosphate group, a pentose sugar ribose, and the nucleobase uracil. UDP exists in all living species, ranging from bacteria to plants to humans. In mammals UDP is an important factor in glycogenesis or the formation of glycogen in the liver. Before glucose can be stored as glycogen in the liver and muscles, the enzyme UDP-glucose pyrophosphorylase forms a UDP-glucose unit by combining glucose 1-phosphate with uridine triphosphate, cleaving a pyrophosphate ion in the process. Then, the enzyme glycogen synthase combines UDP-glucose units to form a glycogen chain. UDP is also an important extracellular pyrimidine signaling molecule that mediates diverse biological effects via P1 and P2 purinergic receptors, such as the uptake of thymidine and proliferation of gliomas. UDP plays a key role in the function of Uridine 5-diphospho-glucuronosyltransferases (UDP-glucuronosyltransferases, UGTs) which catalyze the transfer of the glucuronic acid component of UDP-glucuronic acid to a small hydrophobic molecule. UDP-Glucuronosyltransferases are responsible for the process of glucuronidation, a major part of phase II metabolism. The reaction catalyzed by UGT enzymes involves the addition of a glucuronic acid moiety to xenobiotics and is the most important pathway for the human bodys elimination of the most frequently prescribed drugs. It is also the major pathway for foreign chemical (dietary, environmental, pharmaceutical) removal for most drugs, dietary substances, toxins and endogenous substances. UGT is present in humans, other animals, plants, and bacteria. Famously, UGT enzymes are not present in the genus Felis (PMID: 10862526) and this accounts for a number of unusual toxicities in the cat family. Uridine-5-diphosphate, also known as udp or uridine 5-diphosphoric acid, is a member of the class of compounds known as pyrimidine ribonucleoside diphosphates. Pyrimidine ribonucleoside diphosphates are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety. Uridine-5-diphosphate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Uridine-5-diphosphate can be found in a number of food items such as napa cabbage, lichee, tea leaf willow, and parsnip, which makes uridine-5-diphosphate a potential biomarker for the consumption of these food products. Uridine-5-diphosphate can be found primarily in blood, as well as in human placenta, prostate and thyroid gland tissues. Uridine-5-diphosphate exists in all living species, ranging from bacteria to humans. In humans, uridine-5-diphosphate is involved in several metabolic pathways, some of which include morphine action pathway, androgen and estrogen metabolism, estrone metabolism, and amino sugar metabolism. Uridine-5-diphosphate is also involved in several metabolic disorders, some of which include 17-beta hydroxysteroid dehydrogenase III deficiency, acute intermittent porphyria, beta ureidopropionase deficiency, and g(m2)-gangliosidosis: variant B, tay-sachs disease. Acquisition and generation of the data is financially supported in part by CREST/JST. COVID info from COVID-19 Disease Map, WikiPathways Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Emtricitabine

C8H10FN3O3S (247.0427)

Emtricitabine is only found in individuals that have used or taken this drug. It is a nucleoside reverse transcriptase inhibitor (NRTI) for the treatment of human immunodeficiency virus type 1 (HIV-1) infection in adults. Emtricitabine works by inhibiting reverse transcriptase (RT), an enzyme that allows the virus to multiply by copying HIV RNA into new viral DNA. The drug competes with the reverse transcriptases natural substrate deoxycytidine 5-triphosphate and also becomes incorporated into viral DNA. This is a result of emtricitabine being a synthetic nucleoside analogue of cytidine. It is phosphorylated by cellular enzymes to form emtricitabine 5-triphosphate which competes with the natural substrate deoxycytidine 5-triphosphate and becomes incorporated into nascent viral DNA, resulting in early chain termination. By inhibiting HIV-1 reverse transcriptase, emtricitabine can help to lower the amount of HIV (viral load) in a patients body and can indirectly increase the number of immune system cells (T cells or CD4+ T-cells). Both of these changes are associated with healthier immune systems and a decreased likelihood of serious illness. Emtricitabine is always used in conjunction with other HIV medicine to treat people with HIV infection. J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AF - Nucleoside and nucleotide reverse transcriptase inhibitors C471 - Enzyme Inhibitor > C1589 - Reverse Transcriptase Inhibitor > C97452 - Nucleoside Reverse Transcriptase Inhibitor D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D018894 - Reverse Transcriptase Inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D044966 - Anti-Retroviral Agents D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents C254 - Anti-Infective Agent > C281 - Antiviral Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 3106 Same as: D01199

N-Nitrosodipropylamine

C6H14N2O (130.1106)

CONFIDENCE standard compound; EAWAG_UCHEM_ID 3456 D009676 - Noxae > D002273 - Carcinogens

N-NITROSOMETHYLETHYLAMINE

C3H8N2O (88.0637)

CONFIDENCE standard compound; EAWAG_UCHEM_ID 3449

6beta-Hydroxytestosterone

C19H28O3 (304.2038)

Testosterone is reported to have an acute vasodilating action in vitro, an effect that may impart a favourable haemodynamic response in patients with chronic heart failure.

N-Nitroso-pyrrolidine

C4H8N2O (100.0637)

N-Nitroso-pyrrolidine belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. N-Nitroso-pyrrolidine has been detected, but not quantified, in several different foods, such as green bell peppers, orange bell peppers, pepper (c. annuum), red bell peppers, and yellow bell peppers. This could make N-nitroso-pyrrolidine a potential biomarker for the consumption of these foods. CONFIDENCE standard compound; EAWAG_UCHEM_ID 3450 Found in fried bacon

N-Nitrosopiperidine

C5H10N2O (114.0793)

CONFIDENCE standard compound; EAWAG_UCHEM_ID 3453 D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens

QUINOXALINE

C8H6N2 (130.0531)

CONFIDENCE standard compound; INTERNAL_ID 8085

Pyrrole

C4H5N (67.0422)

Pyrrole is found in corn. Pyrrole is a flavouring ingredient Pyrrole has very low basicity compared to conventional amines and some other aromatic compounds like pyridine. This decreased basicity is attributed to the delocalization of the lone pair of electrons of the nitrogen atom in the aromatic ring. Pyrrole is a very weak base with a pKaH of about 4. Protonation results in loss of aromaticity, and is, therefore, unfavorable. Pyrrole is a heterocyclic aromatic organic compound, a five-membered ring with the formula C4H4NH. Substituted derivatives are also called pyrroles. For example, C4H4NCH3 is N-methylpyrrole. Porphobilinogen is a trisubstituted pyrrole, which is the biosynthetic precursor to many natural products. The starting materials in the Piloty-Robinson pyrrole synthesis are 2 equivalents of an aldehyde and hydrazine. The product is a pyrrole with specific substituents in the 3 and 4 positions. The aldehyde reacts with the diamine to an intermediate di-imine (R C=N N=C R), which, with added hydrochloric acid, gives ring-closure and loss of ammonia to the pyrrole CONFIDENCE standard compound; INTERNAL_ID 8155 Flavouring ingredient

Piperidine

C5H11N (85.0891)

Piperidine (Azinane after the Hantzsch Widman nomenclature) is an organic compound with the molecular formula (CH2)5NH. This heterocyclic amine consists of a six-membered ring containing five methylene units and one nitrogen atom. It is a colorless fuming liquid with an odor described as ammoniacal, pepper-like; the name comes from the genus name Piper, which is the Latin word for pepper. Piperidine is found in barley, black pepper (Piper nigrum). Piperidine has been found to be a microbial metabolite. Piperidine is a flavouring agent and it is also widely used as a building block and chemical reagent in the synthesis of organic compounds, including pharmaceuticals. Piperidine is a widely used secondary amine. It is used to convert ketones to enamines. Enamines derived from piperidine can be used in the Stork enamine alkylation reaction. Piperidine is used as a solvent and as a base. The same is true for certain derivatives: N-formylpiperidine is a polar aprotic solvent with better hydrocarbon solubility than other amide solvents, and 2,2,6,6-tetramethylpiperidine is highly sterically hindered base, useful because of its low nucleophilicity and high solubility in organic solvents. Acquisition and generation of the data is financially supported in part by CREST/JST. D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers Present in black pepper (Piper nigrum). Flavouring agent D000077264 - Calcium-Regulating Hormones and Agents CONFIDENCE standard compound; INTERNAL_ID 8371 D049990 - Membrane Transport Modulators KEIO_ID P034

Efavirenz

C14H9ClF3NO2 (315.0274)

Efavirenz (brand names Sustiva and Stocrin) is a non-nucleoside reverse transcriptase inhibitor (NNRTI) and is used as part of highly active antiretroviral therapy (HAART) for the treatment of a human immunodeficiency virus (HIV) type 1. J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AG - Non-nucleoside reverse transcriptase inhibitors C471 - Enzyme Inhibitor > C1589 - Reverse Transcriptase Inhibitor > C97453 - Non-nucleoside Reverse Transcriptase Inhibitor D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065689 - Cytochrome P-450 CYP2C19 Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065688 - Cytochrome P-450 CYP2C9 Inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D018894 - Reverse Transcriptase Inhibitors D065693 - Cytochrome P-450 Enzyme Inducers > D065695 - Cytochrome P-450 CYP2B6 Inducers D065693 - Cytochrome P-450 Enzyme Inducers > D065701 - Cytochrome P-450 CYP3A Inducers D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors C254 - Anti-Infective Agent > C281 - Antiviral Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 3292 CONFIDENCE standard compound; INTERNAL_ID 8518

Anastrozole

C17H19N5 (293.164)

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

Adrenosterone

C19H24O3 (300.1725)

Adrenosterone is a steroid hormone with weak androgenic effect. It was first isolated in 1936 from the adrenal cortex by Tadeus Reichstein at the Pharmaceutical Institute in the University of Basel. Originally, adrenosterone was called Reichsteins substance G.(Wikipedia). Andrenosterone is created from androst-4-ene-3,17-dione by the work of two enzymes, CYP11B (E1.14.15.4) and 11beta-hydroxysteroid dehydrogenase [EC:1.1.1.146]. Adrenosterone is a steroid hormone with weak androgenic effect. It was first isolated in 1936 from the adrenal cortex by Tadeus Reichstein at the Pharmaceutical Institute in the University of Basel. Originally, adrenosterone was called Reichsteins substance G. Adrenosterone ((+)-Adrenosterone) is a competitive hydroxysteroid (11-beta) dehydrogenase 1 (HSD11β1) inhibitor. Adrenosterone is a steroid hormone with weak androgenic effect. Adrenosterone is a dietary supplement that can decrease fat and increase muscle mass. Adrenosterone acts as a suppressor of metastatic progression of human cancer cells[1][2][3].

Cerivastatin

C26H34FNO5 (459.2421)

C - Cardiovascular system > C10 - Lipid modifying agents > C10A - Lipid modifying agents, plain > C10AA - Hmg coa reductase inhibitors D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D000924 - Anticholesteremic Agents D004791 - Enzyme Inhibitors > D019161 - Hydroxymethylglutaryl-CoA Reductase Inhibitors C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent C471 - Enzyme Inhibitor > C1655 - HMG-CoA Reductase Inhibitor D009676 - Noxae > D000963 - Antimetabolites

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

Irinotecan

C33H38N4O6 (586.2791)

Irinotecan is an antineoplastic enzyme inhibitor primarily used in the treatment of colorectal cancer. It is a derivative of camptothecin that inhibits the action of topoisomerase I. Irinotecan prevents religation of the DNA strand by binding to topoisomerase I-DNA complex, and causes double-strand DNA breakage and cell death. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01C - Plant alkaloids and other natural products > L01CE - Topoisomerase 1 (top1) inhibitors D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059004 - Topoisomerase I Inhibitors D004791 - Enzyme Inhibitors Same as: D08086

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

Sibutramine

C17H26ClN (279.1754)

Sibutramine (trade name Meridia in the USA, Reductil in Europe and other countries), usually as sibutramide hydrochloride monohydrate, is an orally administered agent for the treatment of obesity. It is a centrally acting stimulant chemically related to amphetamines. Sibutramine is classified as a Schedule IV controlled substance in the United States. In October 2010, Sibutramine was withdrawn from Canadian and U.S. markets due to concerns that the drug increases the risk of heart attack and stroke in patients with a history of heart disease. A - Alimentary tract and metabolism > A08 - Antiobesity preparations, excl. diet products > A08A - Antiobesity preparations, excl. diet products > A08AA - Centrally acting antiobesity products D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D019440 - Anti-Obesity Agents > D001067 - Appetite Depressants C78272 - Agent Affecting Nervous System > C29728 - Anorexiant

Mercaptopurine

C5H4N4S (152.0157)

Mercaptopurine is only found in individuals that have used or taken this drug. It is an antimetabolite antineoplastic agent with immunosuppressant properties. It interferes with nucleic acid synthesis by inhibiting purine metabolism and is used, usually in combination with other drugs, in the treatment of or in remission maintenance programs for leukemia. [PubChem]Mercaptopurine competes with hypoxanthine and guanine for the enzyme hypoxanthine-guanine phosphoribosyltransferase (HGPRTase) and is itself converted to thioinosinic acid (TIMP). This intracellular nucleotide inhibits several reactions involving inosinic acid (IMP), including the conversion of IMP to xanthylic acid (XMP) and the conversion of IMP to adenylic acid (AMP) via adenylosuccinate (SAMP). In addition, 6-methylthioinosinate (MTIMP) is formed by the methylation of TIMP. Both TIMP and MTIMP have been reported to inhibit glutamine-5-phosphoribosylpyrophosphate amidotransferase, the first enzyme unique to the de novo pathway for purine ribonucleotide synthesis. Experiments indicate that radiolabeled mercaptopurine may be recovered from the DNA in the form of deoxythioguanosine. Some mercaptopurine is converted to nucleotide derivatives of 6-thioguanine (6-TG) by the sequential actions of inosinate (IMP) dehydrogenase and xanthylate (XMP) aminase, converting TIMP to thioguanylic acid (TGMP). L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BB - Purine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents C308 - Immunotherapeutic Agent > C574 - Immunosuppressant D009676 - Noxae > D000963 - Antimetabolites D000970 - Antineoplastic Agents

6-Phosphogluconic acid

C6H13O10P (276.0246)

6-phosphogluconic acid, also known as 6-phospho-D-gluconate or D-gluconic acid 6-(dihydrogen phosphate), is a member of the class of compounds known as monosaccharide phosphates. Monosaccharide phosphates are monosaccharides comprising a phosphated group linked to the carbohydrate unit. 6-phosphogluconic acid is soluble (in water) and a moderately acidic compound (based on its pKa). 6-phosphogluconic acid can be found in a number of food items such as purple mangosteen, nopal, chicory leaves, and common sage, which makes 6-phosphogluconic acid a potential biomarker for the consumption of these food products. 6-phosphogluconic acid can be found primarily in blood, cellular cytoplasm, and saliva, as well as throughout most human tissues. 6-phosphogluconic acid exists in all living species, ranging from bacteria to humans. In humans, 6-phosphogluconic acid is involved in the pentose phosphate pathway. 6-phosphogluconic acid is also involved in few metabolic disorders, which include glucose-6-phosphate dehydrogenase deficiency, ribose-5-phosphate isomerase deficiency, transaldolase deficiency, and warburg effect. 6-phosphogluconic acid is formed by 6-phosphogluconolactonase, and acted upon by phosphogluconate dehydrogenase to produce ribulose 5-phosphate. It may also be acted upon by 6-phosphogluconate dehydratase to produce 2-keto-3-deoxy-6-phosphogluconate . 6-Phosphogluconic acid, also known as 6-phospho-D-gluconate or gluconic acid-6-phosphate, belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit. 6-Phosphogluconic acid exists in all living species, ranging from bacteria to humans. Within humans, 6-phosphogluconic acid participates in a number of enzymatic reactions. In particular, 6-phosphogluconic acid can be biosynthesized from gluconolactone; which is mediated by the enzyme 6-phosphogluconolactonase. In addition, 6-phosphogluconic acid can be converted into D-ribulose 5-phosphate through the action of the enzyme 6-phosphogluconate dehydrogenase, decarboxylating. In humans, 6-phosphogluconic acid is involved in the metabolic disorder called the transaldolase deficiency pathway. Outside of the human body, 6-Phosphogluconic acid has been detected, but not quantified in several different foods, such as cascade huckleberries, common chokecherries, half-highbush blueberries, american cranberries, and okra. [Spectral] 6-Phospho-D-gluconate (exact mass = 276.02463) and Phosphoenolpyruvate (exact mass = 167.98237) 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 P031

2-Hydroxycarbamazepine

C15H12N2O2 (252.0899)

CONFIDENCE standard compound; INTERNAL_ID 4111 CONFIDENCE standard compound; INTERNAL_ID 2347

Dihydroergotamine

C33H37N5O5 (583.2795)

Dihydroergotamine is only found in individuals that have used or taken this drug. It is a 9,10alpha-dihydro derivative of ergotamine. It is used as a vasoconstrictor, specifically for the therapy of migraine disorders. [PubChem]Two theories have been proposed to explain the efficacy of 5-HT_1D receptor agonists in migraine: 1) activation of 5-HT_1D receptors located on intracranial blood vessels, including those on arterio-venous anastomoses, leads to vasoconstriction, which correlates with the relief of migraine headache and 2) activation of 5-HT_1D receptors on sensory nerve endings of the trigeminal system results in the inhibition of pro-inflammatory neuropeptide release. N - Nervous system > N02 - Analgesics > N02C - Antimigraine preparations > N02CA - Ergot alkaloids C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018491 - Dopamine Agonists D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C66884 - Dopamine Agonist D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents D002491 - Central Nervous System Agents > D000700 - Analgesics

Hydrastine

C21H21NO6 (383.1369)

Hydrastine is a member of isoquinolines. It has a role as a metabolite. Hydrastine is a natural product found in Hydrastis canadensis, Fumaria indica, and other organisms with data available. See also: Goldenseal (part of). A natural product found in Hydrastis canadensis. Origin: Plant; SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids relative retention time with respect to 9-anthracene Carboxylic Acid is 0.582 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.578 Hydrastine is a natural alkaloid which is present in Hydrastis canadensis and other plants of the ranunculaceae family.

7,4'-Dihydroxyflavone

C15H10O4 (254.0579)

7,4-dihydroxyflavone, also known as 7-hydroxy-2-(4-hydroxyphenyl)-4h-chromen-4-one, is a member of the class of compounds known as flavones. Flavones are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Thus, 7,4-dihydroxyflavone is considered to be a flavonoid lipid molecule. 7,4-dihydroxyflavone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 7,4-dihydroxyflavone can be found in alfalfa, broad bean, and fenugreek, which makes 7,4-dihydroxyflavone a potential biomarker for the consumption of these food products. Like many other flavonoids, 4,7-dihydroxyflavone has been found to possess activity at the opioid receptors. Specifically, it acts as an antagonist of the μ-opioid receptor and, with lower affinity, of the κ- and δ-opioid receptors . 7,4'-Dihydroxyflavone (7,4'-DHF) is a flavonoid isolated from Glycyrrhiza uralensis, the eotaxin/CCL11 inhibitor, has the ability to consistently suppress eotaxin production and prevent dexamethasone (Dex)‐paradoxical adverse effects on eotaxin production[1]. 7,4'-Dihydroxyflavone (7,4'-DHF) inhibits MUC5AC gene expression, mucus production and secretion via regulation of NF-κB, STAT6 and HDAC2. 7,4'-Dihydroxyflavone (7,4'-DHF) decreases phorbol 12-myristate 13-acetate (PMA) stimulated NCI-H292 human airway epithelial cell MUC5AC gene expression and mucus production with IC50 value of 1.4 μM[1]. 7,4'-Dihydroxyflavone (7,4'-DHF) is a flavonoid isolated from Glycyrrhiza uralensis, the eotaxin/CCL11 inhibitor, has the ability to consistently suppress eotaxin production and prevent dexamethasone (Dex)‐paradoxical adverse effects on eotaxin production[1]. 7,4'-Dihydroxyflavone (7,4'-DHF) inhibits MUC5AC gene expression, mucus production and secretion via regulation of NF-κB, STAT6 and HDAC2. 7,4'-Dihydroxyflavone (7,4'-DHF) decreases phorbol 12-myristate 13-acetate (PMA) stimulated NCI-H292 human airway epithelial cell MUC5AC gene expression and mucus production with IC50 value of 1.4 μM[1].

3-Nitrobenzanthrone

C17H9NO3 (275.0582)

CONFIDENCE standard compound; INTERNAL_ID 16

Tamarixetin

C16H12O7 (316.0583)

Tamarixetin is a monomethoxyflavone that is quercetin methylated at position O-4. Isolated from Cyperus teneriffae. It has a role as a metabolite and an antioxidant. It is a 7-hydroxyflavonol, a monomethoxyflavone and a tetrahydroxyflavone. It is functionally related to a quercetin. Tamarixetin is a natural product found in Ageratina altissima, Chromolaena odorata, and other organisms with data available. See also: Trifolium pratense flower (part of). A monomethoxyflavone that is quercetin methylated at position O-4. Isolated from Cyperus teneriffae. Tamarixetin (4'-O-Methyl Quercetin) is a natural flavonoid derivative of quercetin, with anti-oxidative and anti-inflammatory effects. Tamarixetin protects against cardiac hypertrophy[1][2]. Tamarixetin (4'-O-Methyl Quercetin) is a natural flavonoid derivative of quercetin, with anti-oxidative and anti-inflammatory effects. Tamarixetin protects against cardiac hypertrophy[1][2].

Epiaschantin

C22H24O7 (400.1522)

Shikomol

C10H10O2 (162.0681)

Senkirkin

C19H27NO6 (365.1838)

CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 178 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 168 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 158 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 148 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 138 INTERNAL_ID 138; CONFIDENCE Reference Standard (Level 1) CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 128 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 118 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 108 INTERNAL_ID 2283; CONFIDENCE Reference Standard (Level 1) CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2283

Furathiocarb

C18H26N2O5S (382.1562)

Bufogein

C24H32O4 (384.23)

Bufogenin is a steroid lactone of Chan su (toad venom), a Chinese medicine obtained from the skin venom gland of toads. A specific Na/K-ATPase protein inhibitor, it is used as a cardiotonic and central nervous system (CNS) respiratory agent, an analgesic and anesthetic, and as a remedy for ulcers. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a steroid lactone and an epoxy steroid. It is functionally related to a bufanolide. Resibufogenin is a natural product found in Sclerophrys mauritanica, Bufo gargarizans, and other organisms with data available. Bufogenin is a bufadienolide toxin originally isolated from the venom of the Chinese toad Bufo gargarizans; it is also one of the glycosides in the traditional Chinese medicine ChanSu, with potential cardiotonic activity. Although the mechanism of action of bufogenin is still under investigation, this agent is a specific Na+/K+-ATPase inhibitor and has been shown to reduce blood pressure in a rat model of preeclampsia. D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002018 - Bufanolides D002317 - Cardiovascular Agents C471 - Enzyme Inhibitor Resibufogenin is a component of cinobufogenin and has the function of inhibiting oxidative stress and tumor regeneration. Resibufogenin is a component of cinobufogenin and has the function of inhibiting oxidative stress and tumor regeneration.

Dihydroresveratrol

C14H14O3 (230.0943)

A polyphenol metabolite detected in biological fluids [PhenolExplorer] Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1]. Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1].

Lasiocarpine

C21H33NO7 (411.2257)

CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2259 Origin: Plant; SubCategory_DNP: Alkaloids derived from ornithine, Pyrrolizidine alkaloids

Retinoyl b-glucuronide

C26H36O8 (476.241)

Retinoyl beta-glucuronide is a naturally occurring, biologically active metabolite of vitamin A. Although retinoyl beta-glucuronide is regarded as a detoxification product of retinoic acid, it plays several roles in the functions of vitamin A. It can serve as a source of retinoic acid, and it may be a vehicle for transport of retinoic acid to target tissues. Topically applied retinoyl beta-glucuronide is comparable in efficacy to retinoic acid in the treatment of acne in humans, without the same side effects. Retinoyl beta-glucuronide may or may not be teratogenic, depending on the mode of administration and the species in which it is used. It may be a valuable therapeutic compound for the treatment of skin disorders and certain types of cancers. [HMDB] Retinoyl beta-glucuronide is a naturally occurring, biologically active metabolite of vitamin A. Although retinoyl beta-glucuronide is regarded as a detoxification product of retinoic acid, it plays several roles in the functions of vitamin A. It can serve as a source of retinoic acid, and it may be a vehicle for transport of retinoic acid to target tissues. Topically applied retinoyl beta-glucuronide is comparable in efficacy to retinoic acid in the treatment of acne in humans, without the same side effects. Retinoyl beta-glucuronide may or may not be teratogenic, depending on the mode of administration and the species in which it is used. It may be a valuable therapeutic compound for the treatment of skin disorders and certain types of cancers. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

DIBOA trihexose

C17H14O8 (346.0689)

Syringetin,?a flavonoid derivative, is associated with increased BMP-2 production. Syringetin stimulates osteoblast differentiation at various stages, from maturation to terminally differentiated osteoblasts[1]. Syringetin,?a flavonoid derivative, is associated with increased BMP-2 production. Syringetin stimulates osteoblast differentiation at various stages, from maturation to terminally differentiated osteoblasts[1].

pregnane

C21H36 (288.2817)

o-Cresol

C7H8O (108.0575)

o-Cresol is a minor urinary metabolite of toluene, O-cresol is a cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite. It is widely used chemical with neurotoxicological properties (PMID:15687000). o-Cresol is used commercially as a disinfectant. Exposure may occur by inhalation, by cutaneous adsorption or by oral ingestion. o-Cresol denature and precipitate cellular proteins and thus may rapidly cause poisoning. o-Cresol is metabolized by conjugation and oxidation. Ingestion of o-Cresol cause intense burning of mouth and throat, followed by marked abdominal pain and distress. The minimum lethal dose of cresol by mouth is about 2 g (PMID 15040915). o-Cresol is a microbial metabolite that can be found in Pseudomonas. Besides, o-Cresol is one of the chemical compounds found in castoreum. This compound is gathered from the beavers castor glands and found in the white cedar consumed by the beavers. Together with many other compounds, o-cresol is traditionally extracted from coal tar, the volatile materials obtained in the production of coke from coal. A similar source material is petroleum residues. These residue contains a few percent by weight of phenol and isomeric cresols. In addition to the materials derived from these natural sources, about two thirds of the Western worlds supply is produced by methylation of phenol using methanol. Flavouring ingredient. 2-Methylphenol is found in many foods, some of which are yellow bell pepper, pepper (c. annuum), arabica coffee, and asparagus.

5a-androstane

C19H32 (260.2504)

The 5alpha-stereoisomer of androstane.

4-Chlorocatechol

C6H5ClO2 (143.9978)

4-chlorocatechol belongs to the family of Catechols. These are compounds containing a 1,2-benzenediol moeity.

2-Exo-hydroxy-1,8-cineole

C10H18O2 (170.1307)

2-exo-hydroxy-1,8-cineole is part of the Steroid hormone biosynthesis, Linoleic acid metabolism, Retinol metabolism, and Bile secretion pathways. It is a substrate for: Cytochrome P450 3A4.

2-Hydroxyestrone

C18H22O3 (286.1569)

2-Hydroxyestrone (2-OHE1), also known as estra-1,3,5(10)-trien-2,3-diol-17-one, is an endogenous, naturally occurring catechol estrogen and a major metabolite of estrone and estradiol. 2-Hydroxyestrone belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Thus, 2-Hydroxyestrone is considered to be a steroid molecule. It is formed irreversibly from estrone in the liver and to a lesser extent in other tissues via 2-hydroxylation mediated by cytochrome P450 enzymes, mainly the CYP3A and CYP1A subfamilies. 2-OHE1 is the most abundant catechol estrogen in the body. 2-Hydroxyestrone is found in all vertebrates. Vertebrates, especially mammals, metabolizes estrogen into two major pathways and one minor. The two major pathways lead to 2-hydroxyestrone and 16a-hydroxyestrone (2-OHE1 and 16a OHE1, respectively). The minor pathway leads to 4-hydroxyestrone (4-OHE1). 2a-hydroxyestrone is considered to be the good steroid metabolite (PMID: 8943806) as 2-hydroxyestrone does not stimulate cell growth and it blocks the action of stronger estrogens that may be carcinogenic. 2-hydroxyestrone is not significantly uterotrophic, whereas other hydroxylated estrogen metabolites including 2-hydroxyestradiol, 16a-hydroxyestrone, estriol, 4-hydroxyestradiol, and 4-hydroxyestrone all are. A low urinary ratio of 2-hydroxyestrone to 16-alpha-hydroxyestrone is a strong predictor of breast cancer risk among women (PMID: 19502596). Estrone (also oestrone) is an estrogenic hormone secreted by the ovary. Its molecular formula is C18H22O2. estrone has a melting point of 254.5 degrees Celsius. estrone is one of the three estrogens, which also include estriol and estradiol. estrone is the least prevalent of the three hormones, estradiol being prevalent almost always in a female body, estriol being prevalent primarily during pregnancy. estrone sulfate is relevant to health and disease due to its conversion to estrone sulfate, a long-lived derivative of estrone. estrone sulfate acts as a pool of estrone which can be converted as needed to the more active estradiol. [HMDB] C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D000970 - Antineoplastic Agents

5beta-Cholestane-3alpha,7alpha,12alpha-triol

C27H48O3 (420.3603)

5beta-Cholestane-3alpha,7alpha,12alpha-triol is an intermediate in bile acid biosynthesis. 5beta-Cholestane-3alpha,7alpha,12alpha-triol is the second to last step in the synthesis of 5beta-cyprinolsulfate. It is converted from 7alpha,12alpha-dihydroxy-5beta-cholestan-3-one via enzymatic reaction, and then it is converted into 3alpha,7alpha,12alpha,26-tetrahydroxy-5beta-cholestane via the enzyme cytochrome P450 (EC 1.14.13.15). This compound inhibits la-hydroxylation (PMID: 7937829). It is the byproduct of cholestanetetraol 26-dehydrogenase (EC 1.1.1.161) and the reaction that catalyzes it is classified as a small molecule reaction (BioCyc). 5-b-Cholestane-3a ,7a ,12a-triol is an intermediate in Bile acid biosynthesis. 5-b-Cholestane-3a ,7a ,12a-triol is the second to last step of synthesis of 5beta-Cyprinolsulfate. It is converted from 7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one via enzymatic reaction then it is coneverted to 3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane via the enzyme cytochrome P450(EC.1.14.13.15). This compound inhibits la-Hydroxylation, (PMID: 7937829). It is the byproduct of Cholestanetetraol 26-dehydrogenase (EC 1.1.1.161), and the reaction that cataylzes it is classified as a small molecule reaction. (BioCyc) [HMDB]

Tranylcypromine

C9H11N (133.0891)

A propylamine formed from the cyclization of the side chain of amphetamine. This monoamine oxidase inhibitor is effective in the treatment of major depression, dysthymic disorder, and atypical depression. It also is useful in panic and phobic disorders. (From AMA Drug Evaluations Annual, 1994, p311) N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AF - Monoamine oxidase inhibitors, non-selective D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors

Quazepam

C17H11ClF4N2S (386.0268)

Quazepam is only found in individuals that have used or taken this drug. It is a drug which is a benzodiazepine derivative. It induces impairment of motor function and has hypnotic properties. Quazepam is used to treat insomnia.Benzodiazepines bind nonspecifically to benzodiazepine receptors, which affects muscle relaxation, anticonvulsant activity, motor coordination, and memory. As benzodiazepine receptors are thought to be coupled to gamma-aminobutyric acid-A (GABA_A) receptors, this enhances the effects of GABA by increasing GABA affinity for the GABA receptor. Binding of the inhibitory neurotransmitter GABA to the site opens the chloride channel, resulting in a hyperpolarized cell membrane that prevents further excitation of the cell. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CD - Benzodiazepine derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent

3-Hydroxyquinine

C20H24N2O3 (340.1787)

3-Hydroxyquinine is a major metabolite of quinine. The formation of 3-hydroxyquinine is catalysed by cytochrome P450 3A4. [HMDB] 3-Hydroxyquinine is a major metabolite of quinine. The formation of 3-hydroxyquinine is catalysed by cytochrome P450 3A4.

Thiotepa

C6H12N3PS (189.049)

N,NN-triethylenethiophosphoramide (ThioTEPA) is a cancer chemotherapeutic member of the alkylating agent group, now in use for over 50 years. It is a stable derivative of N,N,N- triethylenephosphoramide (TEPA). It is mostly used to treat breast cancer, ovarian cancer and bladder cancer. It is also used as conditioning for Bone marrow transplantation. Its main toxicity is myelosuppression. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AC - Ethylene imines C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D000970 - Antineoplastic Agents > D019653 - Myeloablative Agonists D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D009676 - Noxae > D000477 - Alkylating Agents

4-Hydroxycyclophosphamide

C7H15Cl2N2O3P (276.0197)

4-Hydroxycyclophosphamide is a primary activation metabolite of cyclophosphamide and of mafosfamide (an experimental drug) after they partially metabolized by cytochrome P450 (PMID: 12021633). Cyclophosphamide is a chemotherapeutic used to suppress the immune system and to treat several cancers including lymphoma, multiple myeloma, leukemia, ovarian cancer, breast cancer and small cell lung cancer. After cyclphosphamide is converted to 4-hydroxycyclophosphamide it is then partially tautomerized into aldophosphamide, which easily enters live cells whereupon it is partially detoxified into inactive carboxycyclophosphamide by the enzyme ALDH. 4-Hydroxycyclophosphamide is also an intermediate metabolite in the formation of phosphoramide mustard, the active metabolite, and acrolein, the metabolite responsible for much of the toxicity associated with cyclophosphamides (PMID: 7059981). 4-Hydroxycyclophosphamide is not cytotoxic at physiologic pH, readily diffuses into cells and spontaneously decomposes into the active phosphoramide mustard. In human liver microsomes, 4-Hydroxycyclophosphamide formation correlates with known phenotypic markers of CYP2B6 activity, specifically formation of (S)-2-ethyl-1,5-dimethyl-3,3-diphenyl pyrrolidine and hydroxybupropion. In addition, it is reported that the CYP2B6 genotype is not consistently related to 4-Hydroxycyclophosphamide formation in vitro or in vivo (PMID: 21976622). 4-Hydroxycyclophosphamide is only found in individuals who have consumed the drug cyclophosphamide. D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards

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

Fosphenytoin

C16H15N2O6P (362.0668)

Fosphenytoin is a water-soluble phenytoin prodrug used only in hospitals for the treatment of epileptic seizures. It works by slowing down impulses in the brain that cause seizures. Its main mechanism is to block frequency-dependent, use-dependent and voltage-dependent neuronal sodium channels, and therefore limit repetitive firing of action potentials. N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AB - Hydantoin derivatives C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers D049990 - Membrane Transport Modulators

Mycophenolate mofetil

C23H31NO7 (433.21)

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

Dienestrol

C18H18O2 (266.1307)

Dienestrol is a synthetic, non-steroidal estrogen. It is an estrogen receptor agonist. Estrogens work partly by increasing a normal clear discharge from the vagina and making the vulva and urethra healthy. Using or applying an estrogen relieves or lessens: dryness and soreness in the vagina, itching, redness, or soreness of the vulva. Conditions that are treated with vaginal estrogens include a genital skin condition (vulvar atrophy), inflammation of the vagina (atrophic vaginitis), and inflammation of the urethra (atrophic urethritis). G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CC - Estrogens, combinations with other drugs G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CB - Synthetic estrogens, plain D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen

Harrisonin

C27H32O10 (516.1995)

Pleuromulin

C22H34O5 (378.2406)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents Pleuromutilin (Drosophilin B) inhibits bacterial protein synthesis by binding to the 50S ribosomal subunit of bacteria.

Datiscetin

C15H10O6 (286.0477)

Otonecine

C9H15NO3 (185.1052)

1'-Acetoxychavicol

C13H14O4 (234.0892)

1-Acetoxychavicol is found in herbs and spices. 1-Acetoxychavicol is a constituent of Acorus calamus (sweet flag). Constituent of Acorus calamus (sweet flag). 1-Acetoxychavicol is found in herbs and spices and root vegetables.

Harringtonine

C28H37NO9 (531.2468)

D000970 - Antineoplastic Agents > D000972 - Antineoplastic Agents, Phytogenic > D006248 - Harringtonines relative retention time with respect to 9-anthracene Carboxylic Acid is 0.578 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.580 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.570 Harringtonine is a natural Cephalotaxus alkaloid that inhibits protein synthesis. Harringtonine has anti-chikungunya virus (CHIKV) activities with an EC50 of 0.24 μM. Harringtonine is a natural Cephalotaxus alkaloid that inhibits protein synthesis. Harringtonine has anti-chikungunya virus (CHIKV) activities with an EC50 of 0.24 μM.

Maytansine

C34H46ClN3O10 (691.2872)

D050258 - Mitosis Modulators > D050256 - Antimitotic Agents > D050257 - Tubulin Modulators D000970 - Antineoplastic Agents > D050256 - Antimitotic Agents C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C273 - Antimitotic Agent C274 - Antineoplastic Agent > C1931 - Antineoplastic Plant Product C1907 - Drug, Natural Product Same as: D04864 Maytansine is a highly potent microtubule-targeted compound that induces mitotic arrest and kills tumor cells at subnanomolar concentrations[1].

Surinamensin

C22H28O6 (388.1886)

7-Ethoxycoumarin

C11H10O3 (190.063)

7-Ethoxycoumarin is a substrate for cytochrome P450(CYP450) and has been used in the functional characterization of various CYPs[1]. 7-Ethoxycoumarin is a substrate for cytochrome P450(CYP450) and has been used in the functional characterization of various CYPs[1].

1,2-Dibromoethane

C2H4Br2 (185.868)

1,2-Dibromoethane, also known as ethylene dibromide or DBE, belongs to the class of organic compounds known as organobromides. Organobromides are compounds containing a chemical bond between a carbon atom and a bromine atom. 1,2-Dibromoethane is possibly neutral. Trace amounts of 1,2-dibromoethane occur naturally in the ocean, where it is formed probably by algae and kelp. 1,2-Dibromoethane is formally rated as a probable carcinogen (by IARC 2A) and is also a potentially toxic compound. Breathing high levels may cause depression and collapse. 1,2-Dibromoethane is rapidly absorbed by ingestion, inhalation, and dermal routes, then distributed mainly to the kidneys, liver, and spleen. It can be metabolized by either the cytochrome P-450 system or the glutathione S-transferase system. These metabolites may be further broken down and excreted in the urine. The metabolite 2-bromoacetaldehyde produces liver damage by binding to cellular proteins. Long term exposure can result in liver, kidney, and reproductive system damage. 1,2-Dibromoethane is also known to have adverse effects on the brain. S-(2-bromoethyl)glutathione, another metabolite, exerts genotoxic and carcinogenic effects by binding to DNA.

7-Ethyl-10-hydroxycamptothecin

C22H20N2O5 (392.1372)

SN-38 is a member of the class of pyranoindolizinoquinolines that is (4S)-pyrano[3,4:6,7]indolizino[1,2-b]quinoline-3,14-dione bearing two additional ethyl substituents at positions 4 and 11 as well as two additional hydroxy substituents at positions 4 and 9. It is the active metabolite of irinotecan and is ~1000 times more active than irinotecan itself. It has a role as an apoptosis inducer, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, a drug metabolite and an antineoplastic agent. It is a pyranoindolizinoquinoline, a delta-lactone, a tertiary alcohol and a member of phenols. 7-ethyl-10-hydroxycamptothecin (SN 38) is a liposomal formulation of the active metabolite of Irinotecan [DB00762], a chemotherapeutic pro-drug approved for the treatment of advanced colorectal cancer. SN 38 has been used in trials studying the treatment of Cancer, Advanced Solid Tumors, Small Cell Lung Cancer, Metastatic Colorectal Cancer, and Triple Negative Breast Cancer, among others. 7-Ethyl-10-hydroxycamptothecin is a natural product found in Apis cerana with data available. A semisynthetic camptothecin derivative that inhibits DNA TOPOISOMERASE I to prevent nucleic acid synthesis during S PHASE. It is used as an antineoplastic agent for the treatment of COLORECTAL NEOPLASMS and PANCREATIC NEOPLASMS. 7-Ethyl-10-hydroxycamptothecin (SN38) is the active metabolite of irinotecan (an analog of camptothecin - a topoisomerase I inhibitor); it is 1000 times more active than irinotecan itself. In vitro cytotoxicity assays show that the potency of SN-38 relative to irinotecan varies from 2- to 2000-fold. SN38 is metabolized via glucoronidation by UGT1A1. (Wikipedia) 7-Ethyl-10-hydroxycamptothecin (SN38), the active metabolite of irinotecan, exerts a 100-fold to 1000-fold higher effect than irinotecan itself against several tumor cell lines. (PMID: 23233044) Among five chemotherapeutic agents commonly used for breast cancer treatment, only an irinotecan metabolite SN38 showed additive antitumor activity with olaparib. (PMID: 22454224) Metabolism of irinotecan to SN38 is inefficient and subject to considerable patient-to-patient variability. One approach to more controlled administration of the anticancer agent is direct administration of the active SN38. (PMID: 23299391) A member of the class of pyranoindolizinoquinolines that is (4S)-pyrano[3,4:6,7]indolizino[1,2-b]quinoline-3,14-dione bearing two additional ethyl substituents at positions 4 and 11 as well as two additional hydroxy substituents at positions 4 and 9. It is the active metabolite of irinotecan and is ~1000 times more active than irinotecan itself. SN-38 (NK012) is an active metabolite of the Topoisomerase I inhibitor Irinotecan. SN-38 (NK012) inhibits DNA and RNA synthesis with IC50s of 0.077 and 1.3 μM, respectively[1][2][3][4]. SN-38 (NK012) is an active metabolite of the Topoisomerase I inhibitor Irinotecan. SN-38 (NK012) inhibits DNA and RNA synthesis with IC50s of 0.077 and 1.3 μM, respectively[1][2][3][4].

DU-6859

C19H18ClF2N3O3 (409.1005)

J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01M - Quinolone antibacterials > J01MA - Fluoroquinolones D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic D004791 - Enzyme Inhibitors

Methyl-tert-butyl ether

C5H12O (88.0888)

Methyl-tert-butyl ether, also known as tert-butyl methyl ether, methyl t-butyl ether or MTBE, is classified as a member of the dialkyl ethers. Dialkyl ethers are organic compounds containing the dialkyl ether functional group, with the formula ROR, where R and R are alkyl groups. Methyl-tert-butyl ether is considered to be soluble (in water) and basic. It is used as a gasoline additive. Exposure may occur by breathing air contaminated with auto exhaust or gasoline fumes while refueling autos. Respiratory irritation, dizziness, and disorientation have been reported by some motorists and occupationally exposed workers. Acute (short-term) exposure of humans to methyl tert-butyl ether also has occurred during its use as a medical treatment to dissolve cholesterol gallstones. Chronic (long-term) inhalation exposure to methyl-tert-butyl ether has resulted in central nervous system (CNS) effects, respiratory irritation, liver and kidney effects, and decreased body weight gain in animals. United States Environmental Protection Agency has not classified methyl-tert-butyl ether with respect to potential carcinogenicity. (ChemoSummarizer) D004785 - Environmental Pollutants > D000393 - Air Pollutants D009676 - Noxae > D002273 - Carcinogens

SN38 glucuronide

C28H28N2O11 (568.1693)

SN38 glucuronide is a metabolite of irinotecan. Irinotecan is a drug used for the treatment of cancer. Irinotecan prevents DNA from unwinding by inhibition of topoisomerase 1. In chemical terms, it is a semisynthetic analogue of the natural alkaloid camptothecin. Its main use is in colon cancer, in particular, in combination with other chemotherapy agents. This includes the regimen FOLFIRI, which consists of infusional 5-fluorouracil, leucovorin, and irinotecan. Irinotecan received accelerated approval by the U.S. (Wikipedia)

Ticrynafen

C13H8Cl2O4S (329.952)

C - Cardiovascular system > C03 - Diuretics > C03C - High-ceiling diuretics > C03CC - Aryloxyacetic acid derivatives D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49184 - Loop Diuretic D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents C26170 - Protective Agent > C921 - Uricosuric Agent D045283 - Natriuretic Agents > D004232 - Diuretics Same as: D02386

Ketobemidone

C15H21NO2 (247.1572)

Ketobemidone (Cliradon, Ketogan, Ketodur, Cymidon, Ketorax, &c.) is a powerful opioid analgesic. Its effectiveness against pain is in the same range as morphine, and it also has some NMDA-antagonist properties imparted by its metabolite norketobemidone. This makes it useful for some types of pain that dont respond well to other opioids. The most commonly cited equalisation ratio for analgesic doses is 25 mg of ketobemidone hydrobromide to 60 mg of morphine hydrochloride or sulfate and circa 8 mg of ketobemidone by injection. Ketobemidone is 1-methyl-4-(3-hydroxyphenyl)-4-propionylpiperidine. It is usually available as the hydrochloride, which is a white powder. It is synthesized by alkylating (3-methoxyphenyl)acetonitrile with bis(2-chloroethyl)methylamine, followed by reaction with ethylmagnesiumbromide, and finally O-demethylation with hydrobromic acid. D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AB - Phenylpiperidine derivatives D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics Same as: D08100

ABT-773

C42H59N3O10 (765.42)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents

Telomestatin

C26H14N8O7S (582.0706)

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

Ascomycin

C43H69NO12 (791.482)

Ascomycin is a macrolide that is produced by the fermentation of Streptomyces hygroscopicus and exhibits strong immunosuppressant properties. It has a role as an immunosuppressive agent, an antifungal agent and a bacterial metabolite. It is a macrolide, an ether, a lactol and a secondary alcohol. Ascomycin is a natural product found in Streptomyces clavuligerus, Streptomyces hygroscopicus, and Streptomyces ascomycinicus with data available. A macrolide that is produced by the fermentation of Streptomyces hygroscopicus and exhibits strong immunosuppressant properties. D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents Ascomycin (Immunomycin; FR-900520; FK520) is an ethyl analog of Tacrolimus (FK506) with strong immunosuppressant properties. Ascomycin is also a macrocyclic polyketide antibiotic with multiple biological activities such as anti-malarial, anti-fungal and anti-spasmodic. Ascomycin prevents graft rejection and has potential for varying skin ailments research[1][2].

Troleandomycin

C41H67NO15 (813.451)

Troleandomycin is only found in individuals that have used or taken this drug. It is a macrolide antibiotic that is similar to erythromycin.Troleandomycin acts by penetrating the bacterial cell membrane and reversibly binding to the 50 S subunit of bacterial ribosomes or near the "P" or donor site so that binding of tRNA (transfer RNA) to the donor site is blocked. Translocation of peptides from the "A" or acceptor site to the "P" or donor site is prevented, and subsequent protein synthesis is inhibited. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01F - Macrolides, lincosamides and streptogramins > J01FA - Macrolides D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C784 - Protein Synthesis Inhibitor > C261 - Macrolide Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic Same as: D01322

7-Ethoxyresorufin

C14H11NO3 (241.0739)

Bufuralol

C16H23NO2 (261.1729)

C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists Bufuralol (Ro 3-4787) is a potent non-selective, orally active β-adrenoreceptor antagonist with partial agonist activity. Bufuralol hydrochloride is a CYP2D6 probe substrate[1][2][3][4].

3-Hydroxytamoxifen (Droloxifene)

C26H29NO2 (387.2198)

3-Hydroxytamoxifen (Droloxifene) is only found in individuals that have used or taken Tamoxifen. 3-Hydroxytamoxifen (Droloxifene) is a metabolite of Tamoxifen. 3-hydroxytamoxifen (droloxifene) belongs to the family of Stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1821 - Selective Estrogen Receptor Modulator C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D020011 - Protective Agents > D000975 - Antioxidants D000970 - Antineoplastic Agents C1892 - Chemopreventive Agent Same as: D03911

ST 21:3;O3

C21H30O3 (330.2195)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D011372 - Progestins 11beta-Hydroxyprogesterone is a potent inhibitors of 11β-Hydroxysteroid dehydrogenase; also activates human mineralocorticoid receptor in COS-7 cells with an ED50 of 10 nM.

p-methoxystilbene

C15H14O (210.1045)

2-Bromoacetaldehyde

C2H3BrO (121.9367)

This compound belongs to the family of Enolates. These are salts of enols (or of the tautomeric aldehydes or ketones), in which the anionic charge is delocalized over oxygen and carbon, or similar covalent metal derivatives in which the metal is bound to oxygen.

Temsirolimus

C56H87NO16 (1029.6025)

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

11beta-Hydroxytestosterone

C19H28O3 (304.2038)

11beta-Hydroxytestosterone is a Testosterone derivative metabolite. Testosterone is reported to have an acute vasodilating action in vitro, an effect that may impart a favourable haemodynamic response in patients with chronic heart failure. [HMDB] 11beta-Hydroxytestosterone is a Testosterone derivative metabolite. Testosterone is reported to have an acute vasodilating action in vitro, an effect that may impart a favourable haemodynamic response in patients with chronic heart failure.

Pregnenolone carbonitrile

C22H31NO2 (341.2355)

5-Acetylamino-6-amino-3-methyluracil

C7H10N4O3 (198.0753)

5-Acetylamino-6-amino-3-methyluracil (AAMU) is one of caffeine major metabolites. Analysis of caffeine and its metabolites is of interest with respect to caffeine exposure, for kinetic and metabolism studies and for opportunistic in vivo estimation of drug metabolizing enzyme activity in humans and animals. Urinary caffeine metabolite ratios are used in humans to assess the activity of cytochrome P450 1A2 (CYP1A2), xanthine oxidase and N-acetyltransferase 2 (NAT2), which are involved in the activation or detoxification of various xenobiotic compounds, including carcinogens. Investigating the activity of these enzymes is of clinical relevance for assessing intra- and inter-individual differences in NAT2- and CYP1A2-mediated drug metabolism, and for evaluating the risk of developing specific exposure-related diseases. (PMID: 3506820, 15685651, 12534641) [HMDB] 5-Acetylamino-6-amino-3-methyluracil (AAMU) is one of caffeine major metabolites. Analysis of caffeine and its metabolites is of interest with respect to caffeine exposure, for kinetic and metabolism studies and for opportunistic in vivo estimation of drug metabolizing enzyme activity in humans and animals. Urinary caffeine metabolite ratios are used in humans to assess the activity of cytochrome P450 1A2 (CYP1A2), xanthine oxidase and N-acetyltransferase 2 (NAT2), which are involved in the activation or detoxification of various xenobiotic compounds, including carcinogens. Investigating the activity of these enzymes is of clinical relevance for assessing intra- and inter-individual differences in NAT2- and CYP1A2-mediated drug metabolism, and for evaluating the risk of developing specific exposure-related diseases. (PMID: 3506820, 15685651, 12534641).

alpha-Hydroxytamoxifen

C26H29NO2 (387.2198)

alpha-Hydroxytamoxifen is a metabolite of tamoxifen. Tamoxifen is an antagonist of the estrogen receptor in breast tissue via its active metabolite, hydroxytamoxifen. In other tissues such as the endometrium, it behaves as an agonist, and thus may be characterized as a mixed agonist/antagonist. Tamoxifen is the usual endocrine therapy for hormone receptor-positive breast cancer in pre-menopausal women, and is also a standard in post-menopausal women although aromatase inhibitors are also frequently used in that setting. (Wikipedia)

N-Desmethyltamoxifen

C25H27NO (357.2093)

N-Desmethyltamoxifen is only found in individuals that have used or taken Tamoxifen. N-Desmethyltamoxifen is a metabolite of Tamoxifen. N-desmethyltamoxifen belongs to the family of Stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent

Endoxifen

C25H27NO2 (373.2042)

Endoxifen (EDX) is a key active metabolite of tamoxifen (TAM) with higher affinity and specificity to estrogen receptors that also inhibits aromatase activity. (PMID: 23274567) Tamoxifen is an antagonist of the estrogen receptor in breast tissue via its active metabolite, hydroxytamoxifen. In other tissues such as the endometrium, it behaves as an agonist, and thus may be characterized as a mixed agonist/antagonist. Tamoxifen is the usual endocrine therapy for hormone receptor-positive breast cancer in pre-menopausal women, and is also a standard in post-menopausal women although aromatase inhibitors are also frequently used in that setting. (Wikipedia) The pharmacological activity of Tamoxifen is dependent on its conversion to its active metabolite, endoxifen, by CYP2D6. (PMID: 23711794) Tamoxifen is a largely inactive pro-drug, requiring metabolism into its most important metabolite endoxifen. Since the cytochrome P450 (CYP) 2D6 enzyme is primarily involved in this metabolism, genetic polymorphisms of this enzyme, but also drug-induced CYP2D6 inhibition can result in considerably reduced endoxifen formation and as a consequence may affect the efficacy of tamoxifen treatment. (PMID: 23760858)

3-Dechloroethylifosfamide

C5H12ClN2O2P (198.0325)

3-Dechloroethylifosfamide is an inactive metabolite of the antitumour, alkylating drug Ifosfamide. It is a member of the compound class called oxazaphosphorines Oxazaphosphorines are any saturated six-membered heterocycle containing three carbon atoms and one each of oxygen, nitrogen and phosphorus, especially one in which the phosphorus atom is linked to both the nitrogen and oxygen atoms. It is formed from its side-chain oxidation leading to the liberation of chloroacetaldehyde (PMID: 9054957). 3-dechloroethylifosfamide can be biosynthesized from ifosfamide through the action of several CYP450 enzymes including CYP3A4, CYP3A5, and CYP2B6 (PMID: 15875221). The duration of ifosfamide infusion influences the amount of 3-dechloroethylifosfamide that is produced (PMID: 11408362). 3-dechloroethylifosfamide is only found in individuals who have consumed or received the drug Ifosfamide. D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards

2-Dechloroethylifosfamide

C5H12ClN2O2P (198.0325)

2-Dechloroethylifosfamide is a metabolite of the antitumor, alkylating drug Ifosfamide. 2-dechloroethylifosfamide is a member of the compound class known as oxazaphosphorines. Oxazaphosphorines are any saturated six-membered heterocycle containing three carbon atoms and one each of oxygen, nitrogen and phosphorus, especially one in which the phosphorus atom is linked to both the nitrogen and oxygen atoms. 2-dechloroethylifosfamide can be biosynthesized from ifosfamide through the action of cytochrome P450 enzymes including CYP3A4, CYP3A5, and CYP2B6 (PMID: 15875221). 2-dechloroethylifosfamide is only found in individuals who have consumed or received the drug Ifosfamide. D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards

3-Hydroxycarbamazepine

C15H12N2O2 (252.0899)

3-Hydroxycarbamazepine is a metabolite of carbamazepine. Carbamazepine (CBZ) is an anticonvulsant and mood-stabilizing drug used primarily in the treatment of epilepsy and bipolar disorder, as well as trigeminal neuralgia. (Wikipedia)

2,3-Dihydroxycarbamazepine

C15H12N2O3 (268.0848)

2,3-Dihydroxycarbamazepine is a metabolite of carbamazepine. Carbamazepine (CBZ) is an anticonvulsant and mood-stabilizing drug used primarily in the treatment of epilepsy and bipolar disorder, as well as trigeminal neuralgia. (Wikipedia)

4-Hydroxyretinoic acid

C20H28O3 (316.2038)

4-Hydroxyretinoic acid is an NADPH-dependent hydroxylation metabolite of retinoic acid in the microsomes, via the cytochrome P-450 system. Retinoic acid is an activated metabolite of retinol that supports the systemic functions of vitamin A in vivo. (PMID: 1538719, 1932598, 2851384) [HMDB] 4-Hydroxyretinoic acid is an NADPH-dependent hydroxylation metabolite of retinoic acid in the microsomes, via the cytochrome P-450 system. Retinoic acid is an activated metabolite of retinol that supports the systemic functions of vitamin A in vivo. (PMID: 1538719, 1932598, 2851384). D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

Bufadienolide

C24H34O2 (354.2559)

D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002018 - Bufanolides

Ophiopogonone A

C18H14O6 (326.079)

7a-Hydroxydehydroepiandrosterone

C19H28O3 (304.2038)

7a-Hydroxydehydroepiandrosterone is a major metabolite of dehydroepiandrosterone (DHEA), which is is 7alpha-hydroxylated by the cytochrome P450 7B1 (EC 1.14.13.100, 25-hydroxycholesterol 7alpha-hydroxylase, CYP7B1) in the human brain and liver microsomes. Exposure to the proinflammatory cytokines TNFalpha, IL-1alpha, IL-1beta, and IL-17 increases CYP7B activity in synovial tissue. Increased CYP7B activity leads to higher levels of the DHEA metabolite 7alpha-OH-DHEA in synovial fluid, which may contribute to the maintenance of the chronic inflammation observed in rheumatoid arthritis patients. The glucocorticoid dhydrocorticosterone inhibits the conversion of DHEA to 7a-Hydroxydehydroepiandrosterone. The total levels of 7a-Hydroxydehydroepiandrosterone are increased in serum of patients with Alzheimers disease. (PMID: 17467270, 15751070, 12667489, 9520908) [HMDB] 7a-Hydroxydehydroepiandrosterone is a major metabolite of dehydroepiandrosterone (DHEA), which is is 7alpha-hydroxylated by the cytochrome P450 7B1 (EC 1.14.13.100, 25-hydroxycholesterol 7alpha-hydroxylase, CYP7B1) in the human brain and liver microsomes. Exposure to the proinflammatory cytokines TNFalpha, IL-1alpha, IL-1beta, and IL-17 increases CYP7B activity in synovial tissue. Increased CYP7B activity leads to higher levels of the DHEA metabolite 7alpha-OH-DHEA in synovial fluid, which may contribute to the maintenance of the chronic inflammation observed in rheumatoid arthritis patients. The glucocorticoid dhydrocorticosterone inhibits the conversion of DHEA to 7a-Hydroxydehydroepiandrosterone. The total levels of 7a-Hydroxydehydroepiandrosterone are increased in serum of patients with Alzheimers disease. (PMID: 17467270, 15751070, 12667489, 9520908). D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

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

ST 19:2;O3

C19H28O3 (304.2038)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones A 17beta-hydroxy steroid that is testosterone bearing an additional hydroxy substituent at the 6beta-position. C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1740 - Aromatase Inhibitor C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist

cisapride

C23H29ClFN3O4 (465.1831)

A - Alimentary tract and metabolism > A03 - Drugs for functional gastrointestinal disorders > A03F - Propulsives > A03FA - Propulsives D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents C78272 - Agent Affecting Nervous System > C267 - Antiemetic Agent Cisapride (R 51619) is an orally active 5-HT4 receptor agonist with an EC50 value of 140 nM. Cisapride is a hERG blocker with an IC50 value of 9.4 nM. Cisapride is a gastroprokinetic agent that stimulates gastrointestinal motor activity[1][2][3][4].

Wuweizisu A

C24H32O7 (432.2148)

Schizandrin is a tannin. Schisandrin is a natural product found in Schisandra rubriflora, Schisandra sphenanthera, and Schisandra chinensis with data available. Schisandrin (Schizandrin), a dibenzocyclooctadiene lignan, is isolated from the fruit of Schisandra chinensis Baill. Schisandrin exhibits antioxidant, hepatoprotective, anti-cancer and anti-inflammatory activities. Schisandrin also can reverses memory impairment in rats[1][2][3]. Schisandrin (Schizandrin), a dibenzocyclooctadiene lignan, is isolated from the fruit of Schisandra chinensis Baill. Schisandrin exhibits antioxidant, hepatoprotective, anti-cancer and anti-inflammatory activities. Schisandrin also can reverses memory impairment in rats[1][2][3].

1,2,4-Trihydroxyanthraquinone

C14H8O5 (256.0372)

Purpurin is a trihydroxyanthraquinone derived from anthracene by substitution with oxo groups at C-9 and C-10 and with hydroxy groups at C-1, C-2 and C-4. It has a role as a biological pigment, a histological dye and a plant metabolite. Purpurin is a natural product found in Rubia argyi, Cinchona calisaya, and other organisms with data available. See also: Rubia tinctorum root (part of). A trihydroxyanthraquinone derived from anthracene by substitution with oxo groups at C-9 and C-10 and with hydroxy groups at C-1, C-2 and C-4. D004396 - Coloring Agents Purpurin is a natural anthraquinone compound from Rubia cordifolia L.. Purpurin has antidepressant-like effects[1]. Purpurin is a natural anthraquinone compound from Rubia cordifolia L.. Purpurin has antidepressant-like effects[1].

Gelsemine

C20H22N2O2 (322.1681)

Gelsemin is an indole alkaloid. Gelsemine is a natural product found in Gelsemium sempervirens and Gelsemium elegans with data available. Gelsemine, an alkaloid from the Chinese herb Gelsemium elegans, is effective in mitigating chronic pain. Antinociceptive effects. Gelsemine, an alkaloid from the Chinese herb Gelsemium elegans, is effective in mitigating chronic pain. Antinociceptive effects.

Dihydro-resveratrol

C14H14O3 (230.0943)

Dihydroresveratrol is a stilbenol that is 1,1-ethane-1,2-diyldibenzene with hydroxy groups at positions 1, 3 and 4. It has a role as a xenobiotic metabolite and a plant metabolite. Dihydroresveratrol is a natural product found in Blasia pusilla, Dioscorea dumetorum, and other organisms with data available. A stilbenol that is 1,1-ethane-1,2-diyldibenzene with hydroxy groups at positions 1, 3 and 4. Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1]. Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1].

4\\%27,7-Dihydroxyflavone

C15H10O4 (254.0579)

4,7-dihydroxyflavone is a dihydroxyflavone in which the two hydroxy substituents are located at positions 4 and 7. It has a role as a metabolite. 7,4-Dihydroxyflavone is a natural product found in Dracaena cinnabari, Thermopsis macrophylla, and other organisms with data available. See also: Glycyrrhiza uralensis Root (part of); Glycyrrhiza inflata root (part of). A dihydroxyflavone in which the two hydroxy substituents are located at positions 4 and 7. 7,4'-Dihydroxyflavone (7,4'-DHF) is a flavonoid isolated from Glycyrrhiza uralensis, the eotaxin/CCL11 inhibitor, has the ability to consistently suppress eotaxin production and prevent dexamethasone (Dex)‐paradoxical adverse effects on eotaxin production[1]. 7,4'-Dihydroxyflavone (7,4'-DHF) inhibits MUC5AC gene expression, mucus production and secretion via regulation of NF-κB, STAT6 and HDAC2. 7,4'-Dihydroxyflavone (7,4'-DHF) decreases phorbol 12-myristate 13-acetate (PMA) stimulated NCI-H292 human airway epithelial cell MUC5AC gene expression and mucus production with IC50 value of 1.4 μM[1]. 7,4'-Dihydroxyflavone (7,4'-DHF) is a flavonoid isolated from Glycyrrhiza uralensis, the eotaxin/CCL11 inhibitor, has the ability to consistently suppress eotaxin production and prevent dexamethasone (Dex)‐paradoxical adverse effects on eotaxin production[1]. 7,4'-Dihydroxyflavone (7,4'-DHF) inhibits MUC5AC gene expression, mucus production and secretion via regulation of NF-κB, STAT6 and HDAC2. 7,4'-Dihydroxyflavone (7,4'-DHF) decreases phorbol 12-myristate 13-acetate (PMA) stimulated NCI-H292 human airway epithelial cell MUC5AC gene expression and mucus production with IC50 value of 1.4 μM[1].

Syringetin

C17H14O8 (346.0689)

Syringetin is a dimethoxyflavone that is myricetin in which the hydroxy groups at positions 3 and 5 have been replaced by methoxy groups. It has a role as a platelet aggregation inhibitor and a metabolite. It is a tetrahydroxyflavone, a dimethoxyflavone, a 7-hydroxyflavonol, a member of 3-methoxyflavones and a 3,5-dimethoxyflavone. It is functionally related to a myricetin. It is a conjugate acid of a syringetin(1-). Syringetin is a natural product found in Lysimachia congestiflora, Chondropetalum, and other organisms with data available. A dimethoxyflavone that is myricetin in which the hydroxy groups at positions 3 and 5 have been replaced by methoxy groups. Syringetin,?a flavonoid derivative, is associated with increased BMP-2 production. Syringetin stimulates osteoblast differentiation at various stages, from maturation to terminally differentiated osteoblasts[1]. Syringetin,?a flavonoid derivative, is associated with increased BMP-2 production. Syringetin stimulates osteoblast differentiation at various stages, from maturation to terminally differentiated osteoblasts[1].

16b-Hydroxyestrone

C18H22O3 (286.1569)

16b-Hydroxyestrone is an aromatized C18 steroid with a 3-hydroxyl group and a 17-ketone, a major mammalian estrogen. It is converted from androstenedione directly, or from testosterone via estradiol. In humans, it is produced primarily by the cyclic ovaries, placenta, and the adipose tissue of men and postmenopausal women. An aromatized C18 steroid with a 3-hydroxyl group and a 17-ketone, a major mammalian estrogen. It is converted from androstenedione directly, or from testosterone via estradiol. In humans, it is produced primarily by the cyclic ovaries, placenta, and the adipose tissue of men and postmenopausal women. [HMDB] C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

Dexfenfluramine

C12H16F3N (231.1235)

Dexfenfluramine, also marketed under the name Redux, is a serotoninergic anorectic drug. It was for some years in the mid-1990s approved by the United States Food and Drug Administration for the purposes of weight loss. However, following multiple concerns about the cardiovascular side-effects of the drug, such approval was withdrawn. A - Alimentary tract and metabolism > A08 - Antiobesity preparations, excl. diet products > A08A - Antiobesity preparations, excl. diet products > A08AA - Centrally acting antiobesity products D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017367 - Selective Serotonin Reuptake Inhibitors D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors C78272 - Agent Affecting Nervous System > C47794 - Serotonin Agonist N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics C78272 - Agent Affecting Nervous System > C29728 - Anorexiant D049990 - Membrane Transport Modulators

3-Nitrobenzanthrone

C17H9NO3 (275.0582)

ascomycin

C43H69NO12 (791.482)

[(1S,2R,3S,4S,6R,7R,14R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate

C22H34O5 (378.2406)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents Pleuromutilin (Drosophilin B) inhibits bacterial protein synthesis by binding to the 50S ribosomal subunit of bacteria.

Lonol

C19H23N3O (309.1841)

M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use G - Genito urinary system and sex hormones > G02 - Other gynecologicals > G02C - Other gynecologicals > G02CC - Antiinflammatory products for vaginal administration M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic R - Respiratory system > R02 - Throat preparations > R02A - Throat preparations D000893 - Anti-Inflammatory Agents

Bufadienolide

C24H34O2 (354.2559)

D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002018 - Bufanolides

Abbott-195773

C42H59N3O10 (765.42)

Gelsemin

C20H22N2O2 (322.1681)

Gelsemine, an alkaloid from the Chinese herb Gelsemium elegans, is effective in mitigating chronic pain. Antinociceptive effects. Gelsemine, an alkaloid from the Chinese herb Gelsemium elegans, is effective in mitigating chronic pain. Antinociceptive effects.

Alkaloid C from cephalotaxus

C28H37NO9 (531.2468)

D000970 - Antineoplastic Agents > D000972 - Antineoplastic Agents, Phytogenic > D006248 - Harringtonines Harringtonine is a natural Cephalotaxus alkaloid that inhibits protein synthesis. Harringtonine has anti-chikungunya virus (CHIKV) activities with an EC50 of 0.24 μM. Harringtonine is a natural Cephalotaxus alkaloid that inhibits protein synthesis. Harringtonine has anti-chikungunya virus (CHIKV) activities with an EC50 of 0.24 μM.

Maitansine

C34H46ClN3O10 (691.2872)

Methysticin

C15H14O5 (274.0841)

11,17beta-Dihydroxyandrost-4-en-3-one

C19H28O3 (304.2038)

Rifampicin

C43H58N4O12 (822.4051)

parathion

C10H14NO5PS (291.033)

D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor CONFIDENCE standard compound; EAWAG_UCHEM_ID 3115 D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals

fexofenadine

C32H39NO4 (501.2879)

R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist CONFIDENCE standard compound; EAWAG_UCHEM_ID 3019 D018926 - Anti-Allergic Agents Fexofenadine (MDL-16455) is an orally active and nonsedative H1 receptor antagonist. Fexofenadine can be used in allergic rhinitis and chronic idiopathic urticarial research[1][2][3].

Atorvastatin

C33H35FN2O5 (558.253)

C - Cardiovascular system > C10 - Lipid modifying agents > C10A - Lipid modifying agents, plain > C10AA - Hmg coa reductase inhibitors D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D000924 - Anticholesteremic Agents D004791 - Enzyme Inhibitors > D019161 - Hydroxymethylglutaryl-CoA Reductase Inhibitors C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C471 - Enzyme Inhibitor > C1655 - HMG-CoA Reductase Inhibitor CONFIDENCE standard compound; EAWAG_UCHEM_ID 2810 D009676 - Noxae > D000963 - Antimetabolites Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Atorvastatin is an orally active HMG-CoA reductase inhibitor, has the ability to effectively decrease blood lipids. Atorvastatin inhibits human SV-SMC proliferation and invasion with IC50s of 0.39 μM and 2.39 μM, respectively[1][2][3].

bupropion

C13H18ClNO (239.1077)

D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065690 - Cytochrome P-450 CYP2D6 Inhibitors D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018765 - Dopamine Uptake Inhibitors D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 2803 D049990 - Membrane Transport Modulators D000077444 - Smoking Cessation Agents

pantoprazole

C16H15F2N3O4S (383.0751)

A - Alimentary tract and metabolism > A02 - Drugs for acid related disorders > A02B - Drugs for peptic ulcer and gastro-oesophageal reflux disease (gord) > A02BC - Proton pump inhibitors C78276 - Agent Affecting Digestive System or Metabolism > C29701 - Anti-ulcer Agent > C29723 - Proton Pump Inhibitor D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents D004791 - Enzyme Inhibitors > D054328 - Proton Pump Inhibitors CONFIDENCE standard compound; EAWAG_UCHEM_ID 644

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

metoprolol

C15H25NO3 (267.1834)

C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AB - Beta blocking agents, selective C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 172 Metoprolol is an orally active, selective β1-adrenoceptor antagonist. Metoprolol shows anti-inflammation, antitumor and anti-angiogenic properties[1][2][3].

Gomisin

C30H32O9 (536.2046)

Schisantherin A is a tannin. Schisantherin A is a natural product found in Kadsura heteroclita, Schisandra henryi, and other organisms with data available. See also: Schisandra chinensis fruit (part of). Gomisin G is an ethanolic extract of the stems of Kadsura interior; exhibits potent anti-HIV activity with EC50 and therapeutic index (TI) values of 0.006 microgram/mL and 300, respectively. Gomisin G is an ethanolic extract of the stems of Kadsura interior; exhibits potent anti-HIV activity with EC50 and therapeutic index (TI) values of 0.006 microgram/mL and 300, respectively. Schisantherin A is a dibenzocyclooctadiene lignan. Schisantherin A inhibits p65-NF-κB translocation into the nucleus by IκBα degradation. Schisantherin A is a dibenzocyclooctadiene lignan. Schisantherin A inhibits p65-NF-κB translocation into the nucleus by IκBα degradation.

methylselenocysteine

C4H9NO2Se (182.9798)

D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D000970 - Antineoplastic Agents Se-Methylselenocysteine, a precursor of Methylselenol, has potent cancer chemopreventive activity and anti-oxidant activity. Se-Methylselenocysteine is orally bioavailable, and induces apoptosis[1][2]. Se-Methylselenocysteine, a precursor of Methylselenol, has potent cancer chemopreventive activity and anti-oxidant activity. Se-Methylselenocysteine is orally bioavailable, and induces apoptosis[1][2].

4,7-Dihydroxyflavone

C15H10O4 (254.0579)

7,4'-Dihydroxyflavone (7,4'-DHF) is a flavonoid isolated from Glycyrrhiza uralensis, the eotaxin/CCL11 inhibitor, has the ability to consistently suppress eotaxin production and prevent dexamethasone (Dex)‐paradoxical adverse effects on eotaxin production[1]. 7,4'-Dihydroxyflavone (7,4'-DHF) inhibits MUC5AC gene expression, mucus production and secretion via regulation of NF-κB, STAT6 and HDAC2. 7,4'-Dihydroxyflavone (7,4'-DHF) decreases phorbol 12-myristate 13-acetate (PMA) stimulated NCI-H292 human airway epithelial cell MUC5AC gene expression and mucus production with IC50 value of 1.4 μM[1]. 7,4'-Dihydroxyflavone (7,4'-DHF) is a flavonoid isolated from Glycyrrhiza uralensis, the eotaxin/CCL11 inhibitor, has the ability to consistently suppress eotaxin production and prevent dexamethasone (Dex)‐paradoxical adverse effects on eotaxin production[1]. 7,4'-Dihydroxyflavone (7,4'-DHF) inhibits MUC5AC gene expression, mucus production and secretion via regulation of NF-κB, STAT6 and HDAC2. 7,4'-Dihydroxyflavone (7,4'-DHF) decreases phorbol 12-myristate 13-acetate (PMA) stimulated NCI-H292 human airway epithelial cell MUC5AC gene expression and mucus production with IC50 value of 1.4 μM[1].

Glycyrol

C21H18O6 (366.1103)

Neoglycyrol is isolated from the root of Glycyrrhiza uralensis Fisch[1]. Neoglycyrol is a potential myocardial protection active compound screened from traditional patent medicine Tongmai Yangxin pill (TMYXP)[2]. Neoglycyrol is isolated from the root of Glycyrrhiza uralensis Fisch[1]. Neoglycyrol is a potential myocardial protection active compound screened from traditional patent medicine Tongmai Yangxin pill (TMYXP)[2].

Syringetin

C17H14O8 (346.0689)

Syringetin,?a flavonoid derivative, is associated with increased BMP-2 production. Syringetin stimulates osteoblast differentiation at various stages, from maturation to terminally differentiated osteoblasts[1]. Syringetin,?a flavonoid derivative, is associated with increased BMP-2 production. Syringetin stimulates osteoblast differentiation at various stages, from maturation to terminally differentiated osteoblasts[1].

BENZYDAMINE

C19H23N3O (309.1841)

M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use G - Genito urinary system and sex hormones > G02 - Other gynecologicals > G02C - Other gynecologicals > G02CC - Antiinflammatory products for vaginal administration M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic R - Respiratory system > R02 - Throat preparations > R02A - Throat preparations D000893 - Anti-Inflammatory Agents

clozapine

C18H19ClN4 (326.1298)

N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AH - Diazepines, oxazepines, thiazepines and oxepines D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents C78272 - Agent Affecting Nervous System > C66885 - Serotonin Antagonist > C94726 - 5-HT3 Receptor Antagonist D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018756 - GABA Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent CONFIDENCE standard compound; INTERNAL_ID 8610 CONFIDENCE standard compound; INTERNAL_ID 1600 Clozapine (HF 1854) is an antipsychotic used for the research of schizophrenia. Clozapine has high affinity for a number of neuroreceptors. Clozapine is a potent antagonist of dopamine D2 with a Ki of 75 nM. Clozapine inhibits the muscarinic M1 receptor and serotonin 5HT2A receptor with Kis of 9.5 nM and 4 nM, respectively[1][2][3]. Clozapine is also a potent and selective agonist at the muscarinic M4 receptor (EC50=11 nM)[4].

Rifampicin

C43H58N4O12 (822.4051)

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

Gelsemine

C20H22N2O2 (322.1681)

CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2295 Annotation level-1 Gelsemine, an alkaloid from the Chinese herb Gelsemium elegans, is effective in mitigating chronic pain. Antinociceptive effects. Gelsemine, an alkaloid from the Chinese herb Gelsemium elegans, is effective in mitigating chronic pain. Antinociceptive effects.

Digoxin

C41H64O14 (780.4296)

C - Cardiovascular system > C01 - Cardiac therapy > C01A - Cardiac glycosides > C01AA - Digitalis glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D004071 - Digitalis Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides C274 - Antineoplastic Agent > C1931 - Antineoplastic Plant Product > C823 - Saponin C78274 - Agent Affecting Cardiovascular System > C78322 - Cardiotonic Agent D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2 C1907 - Drug, Natural Product D004791 - Enzyme Inhibitors relative retention time with respect to 9-anthracene Carboxylic Acid is 1.276 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.282 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.275

Lasiocarpine

C21H33NO7 (411.2257)

Lasiocarpine appears as colorless plates or beige crystalline solid. (NTP, 1992) Lasiocarpine is a natural product found in Heliotropium arbainense, Heliotropium suaveolens, and other organisms with data available. See also: Comfrey Leaf (part of); Comfrey Root (part of).

Renardin

C19H27NO6 (365.1838)

Senkirkine is a macrolide. Senkirkine is a natural product found in Tussilago farfara, Senecio gallicus, and other organisms with data available. See also: Petasites hybridus root (part of); Tussilago farfara flower (part of); Tussilago farfara leaf (part of).

Ethylumbelliferone

C11H10O3 (190.063)

7-ethoxycoumarin is a member of the class of coumarins that is umbelliferone in which the hydroxy group at position 7 is replaced by an ethoxy group. It is an aromatic ether and a member of coumarins. It is functionally related to an umbelliferone. A member of the class of coumarins that is umbelliferone in which the hydroxy group at position 7 is replaced by an ethoxy group. 7-Ethoxycoumarin is a substrate for cytochrome P450(CYP450) and has been used in the functional characterization of various CYPs[1]. 7-Ethoxycoumarin is a substrate for cytochrome P450(CYP450) and has been used in the functional characterization of various CYPs[1].

Maitansine

C34H46ClN3O10 (691.2872)

Maytansine is an organic heterotetracyclic compound and 19-membered macrocyclic lactam antibiotic originally isolated from the Ethiopian shrub Maytenus serrata but also found in other Maytenus species. It exhibits cytotoxicity against many tumour cell lines. It has a role as a plant metabolite, an antimicrobial agent, an antineoplastic agent, a tubulin modulator and an antimitotic. It is an epoxide, a carbamate ester, an organochlorine compound, an alpha-amino acid ester, an organic heterotetracyclic compound and a maytansinoid. Maytansine is a natural product found in Putterlickia verrucosa and Gymnosporia diversifolia with data available. Maytansine is an ansamycin antibiotic originally isolated from the Ethiopian shrub Maytenus serrata. Maytansine binds to tubulin at the rhizoxin binding site, thereby inhibiting microtubule assembly, inducing microtubule disassembly, and disrupting mitosis. Maytansine exhibits cytotoxicity against many tumor cell lines and may inhibit tumor growth in vivo. (NCI04) An ansa macrolide isolated from the MAYTENUS genus of East African shrubs. An organic heterotetracyclic compound and 19-membered macrocyclic lactam antibiotic originally isolated from the Ethiopian shrub Maytenus serrata but also found in other Maytenus species. It exhibits cytotoxicity against many tumour cell lines. C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C273 - Antimitotic Agent D050258 - Mitosis Modulators > D050256 - Antimitotic Agents > D050257 - Tubulin Modulators C274 - Antineoplastic Agent > C1931 - Antineoplastic Plant Product D000970 - Antineoplastic Agents > D050256 - Antimitotic Agents C1907 - Drug, Natural Product Same as: D04864 Maytansine is a highly potent microtubule-targeted compound that induces mitotic arrest and kills tumor cells at subnanomolar concentrations[1].

Hydrastinine

C11H13NO3 (207.0895)

Hydrastinine is a natural product found in Hydrastis canadensis, Dactylicapnos torulosa, and Chelidonium majus with data available. Hydrastinine is a major alkaloid constituent in goldenseal (Hydrastis canadensis). Hydrastinine can be used as a haemostatic agent[1].

Clarithromycin

C38H69NO13 (747.4769)

The 6-O-methyl ether of erythromycin A, clarithromycin is a macrolide antibiotic used in the treatment of respiratory-tract, skin and soft-tissue infections. It is also used to eradicate Helicobacter pylori in the treatment of peptic ulcer disease. It prevents bacteria from growing by interfering with their protein synthesis. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01F - Macrolides, lincosamides and streptogramins > J01FA - Macrolides D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065692 - Cytochrome P-450 CYP3A Inhibitors COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C784 - Protein Synthesis Inhibitor > C261 - Macrolide Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Origin: Microbe CONFIDENCE standard compound; INTERNAL_ID 1053 CONFIDENCE standard compound; INTERNAL_ID 4085

Erythromycin

C37H67NO13 (733.4612)

J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01F - Macrolides, lincosamides and streptogramins > J01FA - Macrolides D - Dermatologicals > D10 - Anti-acne preparations > D10A - Anti-acne preparations for topical use > D10AF - Antiinfectives for treatment of acne S - Sensory organs > S01 - Ophthalmologicals > S01A - Antiinfectives > S01AA - Antibiotics D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C784 - Protein Synthesis Inhibitor > C261 - Macrolide Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic D005765 - Gastrointestinal Agents Origin: Microbe CONFIDENCE standard compound; INTERNAL_ID 1054 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.021 CONFIDENCE standard compound; INTERNAL_ID 4074 Acquisition and generation of the data is financially supported by the Max-Planck-Society IPB_RECORD: 2341; CONFIDENCE confident structure CONFIDENCE standard compound; EAWAG_UCHEM_ID 189 Erythromycin is a macrolide antibiotic produced by actinomycete?Streptomyces erythreus?with a broad spectrum of antimicrobial activity. Erythromycin binds to bacterial 50S ribosomal subunits and inhibits?RNA-dependent protein synthesis?by blockage of transpeptidation and/or translocation reactions, without affecting synthesis of nucleic acid[1][2]. Erythromycin also exhibits antitumor and neuroprotective effect in different fields of research[3][4]. Erythromycin is a macrolide antibiotic produced by actinomycete?Streptomyces erythreus?with a broad spectrum of antimicrobial activity. Erythromycin binds to bacterial 50S ribosomal subunits and inhibits?RNA-dependent protein synthesis?by blockage of transpeptidation and/or translocation reactions, without affecting synthesis of nucleic acid[1][2]. Erythromycin also exhibits antitumor and neuroprotective effect in different fields of research[3][4].

metoprolol

C15H25NO3 (267.1834)

C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AB - Beta blocking agents, selective C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents Metoprolol is a selective beta1 receptor blocker used in treatment of several diseases of the cardiovascular system. It is marketed under the brand name Lopressor by Novartis, and Toprol (in the USA); Seleken or Selokeen (elsewhere); A selective adrenergic beta-1-blocking agent with no stimulatory action. Its binding to plasma albumin is weaker than alprenolol and it may be useful in the treatment of several diseases of the cardiovascular system; Metoprolol is a selective beta1 receptor blocker used in treatment of several diseases of the cardiovascular system. It is marketed under the brand name Lopressor by Novartis, and Toprol (in the USA); Seleken or Selokeen (elsewhere); as Minax by Alphapharm (in Australia), as Betaloc by AstraZeneca and as Corvitol by Berlin-Chemie AG; A selective adrenergic beta-1-blocking agent with no stimulatory action. Its binding to plasma albumin is weaker than alprenolol and it may be useful in angina pectoris, hypertension, or cardiac arrhythmias; as Minax by Alphapharm (in Australia), as Betaloc by AstraZeneca and as Corvitol by Berlin-Chemie AG. [HMDB] CONFIDENCE standard compound; INTERNAL_ID 1107 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 81 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1080 CONFIDENCE standard compound; INTERNAL_ID 4072 CONFIDENCE Reference Standard (Level 1) Metoprolol is an orally active, selective β1-adrenoceptor antagonist. Metoprolol shows anti-inflammation, antitumor and anti-angiogenic properties[1][2][3].

omeprazole

C17H19N3O3S (345.1147)

A - Alimentary tract and metabolism > A02 - Drugs for acid related disorders > A02B - Drugs for peptic ulcer and gastro-oesophageal reflux disease (gord) > A02BC - Proton pump inhibitors C78276 - Agent Affecting Digestive System or Metabolism > C29701 - Anti-ulcer Agent > C29723 - Proton Pump Inhibitor COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents D004791 - Enzyme Inhibitors > D054328 - Proton Pump Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 8334 CONFIDENCE standard compound; INTERNAL_ID 1113 Omeprazole (H 16868), a proton pump inhibitor (PPI), is available for treatment of acid-related gastrointestinal disorders. Omeprazole shows competitive inhibition of CYP2C19 activity with a Ki of 2 to 6 μM[1]. Omeprazole also inhibits growth of Gram-positive and Gram-negative bacteria[2].Omeprazole is a potent brain penetrant neutral sphingomyelinase (N-SMase) inhibitor (exosome inhibitor)[3].

amlodipine

C20H25ClN2O5 (408.1452)

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

Paliperidone

C23H27FN4O3 (426.2067)

D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C66883 - Dopamine Antagonist N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics CONFIDENCE standard compound; INTERNAL_ID 1568 Paliperidone (9-Hydroxyrisperidone), the major active metabolite of Risperidone, is a dopamine D2 antagonist and 5-HT2A antagonist. Paliperidone is also active as an antagonist at α1 and α2 adrenergic receptors and H1-histaminergic receptors. Paliperidone, a antipsychotic agent, shows efficacy against schizophrenia[1]. Paliperidone (9-Hydroxyrisperidone), the major active metabolite of Risperidone, is a dopamine D2 antagonist and 5-HT2A antagonist. Paliperidone is also active as an antagonist at α1 and α2 adrenergic receptors and H1-histaminergic receptors. Paliperidone, a antipsychotic agent, shows efficacy against schizophrenia[1].

alprazolam

C17H13ClN4 (308.0829)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05B - Anxiolytics > N05BA - Benzodiazepine derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent CONFIDENCE standard compound; INTERNAL_ID 1570

oxycodone

C18H21NO4 (315.1471)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AA - Natural opium alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics CONFIDENCE standard compound; INTERNAL_ID 1602 IPB_RECORD: 1423; CONFIDENCE confident structure

EDDP

C20H23N (277.183)

CONFIDENCE standard compound; INTERNAL_ID 1615

Repaglinide

C27H36N2O4 (452.2675)

C78276 - Agent Affecting Digestive System or Metabolism > C29711 - Anti-diabetic Agent > C98079 - Meglitinide Antidiabetic Agent A - Alimentary tract and metabolism > A10 - Drugs used in diabetes > A10B - Blood glucose lowering drugs, excl. insulins D007004 - Hypoglycemic Agents CONFIDENCE standard compound; INTERNAL_ID 2189 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3349

Ritonavir

C37H48N6O5S2 (720.3127)

J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AE - Protease inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065692 - Cytochrome P-450 CYP3A Inhibitors COVID info from Guide to PHARMACOLOGY, DrugBank, clinicaltrial, clinicaltrials, clinical trial, clinical trials 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 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 2192 CONFIDENCE standard compound; EAWAG_UCHEM_ID 2580 EAWAG_UCHEM_ID 2580; CONFIDENCE standard compound

praziquantel

C19H24N2O2 (312.1838)

P - Antiparasitic products, insecticides and repellents > P02 - Anthelmintics > P02B - Antitrematodals > P02BA - Quinoline derivatives and related substances D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent CONFIDENCE standard compound; INTERNAL_ID 164; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8927; ORIGINAL_PRECURSOR_SCAN_NO 8925 CONFIDENCE standard compound; INTERNAL_ID 164; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8934; ORIGINAL_PRECURSOR_SCAN_NO 8932 CONFIDENCE standard compound; INTERNAL_ID 164; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8954; ORIGINAL_PRECURSOR_SCAN_NO 8953 CONFIDENCE standard compound; INTERNAL_ID 164; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8977; ORIGINAL_PRECURSOR_SCAN_NO 8976 CONFIDENCE standard compound; INTERNAL_ID 164; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8993; ORIGINAL_PRECURSOR_SCAN_NO 8991 CONFIDENCE standard compound; INTERNAL_ID 2202 [Raw Data] CB144_Praziquantel_pos_50eV_CB000054.txt [Raw Data] CB144_Praziquantel_pos_40eV_CB000054.txt [Raw Data] CB144_Praziquantel_pos_30eV_CB000054.txt [Raw Data] CB144_Praziquantel_pos_20eV_CB000054.txt [Raw Data] CB144_Praziquantel_pos_10eV_CB000054.txt CONFIDENCE standard compound; EAWAG_UCHEM_ID 3272

fenfluramine

C12H16F3N (231.1235)

A - Alimentary tract and metabolism > A08 - Antiobesity preparations, excl. diet products > A08A - Antiobesity preparations, excl. diet products > A08AA - Centrally acting antiobesity products D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017367 - Selective Serotonin Reuptake Inhibitors D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics C78272 - Agent Affecting Nervous System > C29728 - Anorexiant D049990 - Membrane Transport Modulators CONFIDENCE Parent Substance with Reference Standard (Level 1); INTERNAL_ID 600 CONFIDENCE standard compound; INTERNAL_ID 2248

fenthion

C10H15O3PS2 (278.02)

D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals CONFIDENCE standard compound; INTERNAL_ID 3155 CONFIDENCE standard compound; INTERNAL_ID 8480

fluconazole

C13H12F2N6O (306.1041)

J - Antiinfectives for systemic use > J02 - Antimycotics for systemic use > J02A - Antimycotics for systemic use > J02AC - Triazole and tetrazole derivatives 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 > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065689 - Cytochrome P-450 CYP2C19 Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065688 - Cytochrome P-450 CYP2C9 Inhibitors D004791 - Enzyme Inhibitors > D065088 - Steroid Synthesis Inhibitors > D058888 - 14-alpha Demethylase Inhibitors COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 542; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3238; ORIGINAL_PRECURSOR_SCAN_NO 3236 CONFIDENCE standard compound; INTERNAL_ID 542; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3247; ORIGINAL_PRECURSOR_SCAN_NO 3245 CONFIDENCE standard compound; INTERNAL_ID 542; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3228; ORIGINAL_PRECURSOR_SCAN_NO 3225 CONFIDENCE standard compound; INTERNAL_ID 542; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3241; ORIGINAL_PRECURSOR_SCAN_NO 3237 CONFIDENCE standard compound; INTERNAL_ID 542; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3236; ORIGINAL_PRECURSOR_SCAN_NO 3231 CONFIDENCE standard compound; INTERNAL_ID 542; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3230; ORIGINAL_PRECURSOR_SCAN_NO 3229 CONFIDENCE standard compound; INTERNAL_ID 542; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6761; ORIGINAL_PRECURSOR_SCAN_NO 6759 CONFIDENCE standard compound; INTERNAL_ID 542; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6801; ORIGINAL_PRECURSOR_SCAN_NO 6798 CONFIDENCE standard compound; INTERNAL_ID 542; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6803; ORIGINAL_PRECURSOR_SCAN_NO 6800 CONFIDENCE standard compound; INTERNAL_ID 542; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6824; ORIGINAL_PRECURSOR_SCAN_NO 6823 CONFIDENCE standard compound; INTERNAL_ID 542; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6831; ORIGINAL_PRECURSOR_SCAN_NO 6829 CONFIDENCE standard compound; INTERNAL_ID 542; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6836; ORIGINAL_PRECURSOR_SCAN_NO 6832 CONFIDENCE standard compound; INTERNAL_ID 2352 CONFIDENCE Parent Substance (Level 1); INTERNAL_ID 2300 CONFIDENCE standard compound; INTERNAL_ID 8598 INTERNAL_ID 8598; CONFIDENCE standard compound CONFIDENCE standard compound; EAWAG_UCHEM_ID 328 EAWAG_UCHEM_ID 328; CONFIDENCE standard compound

Codeine

C18H21NO3 (299.1521)

R - Respiratory system > R05 - Cough and cold preparations > R05D - Cough suppressants, excl. combinations with expectorants > R05DA - Opium alkaloids and derivatives A morphinane alkaloid found in the opium poppy, Papaver somniferum var. album; has analgesic, anti-tussive and anti-diarrhoeal properties. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist > C1657 - Opiate D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D019141 - Respiratory System Agents > D000996 - Antitussive Agents D002491 - Central Nervous System Agents > D000700 - Analgesics relative retention time with respect to 9-anthracene Carboxylic Acid is 0.308 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.294 IPB_RECORD: 924; CONFIDENCE confident structure CONFIDENCE standard compound; EAWAG_UCHEM_ID 2780

Mycophenolic acid

C17H20O6 (320.126)

A member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one which is substituted at positions 4, 5, 6, and 7 by methyl, methoxy, (2E)-5-carboxy-3-methylpent-2-en-1-yl, and hydroxy groups, respectively. It is an antibiotic produced by Penicillium brevi-compactum, P. stoloniferum, P. echinulatum and related species. An immunosuppressant, it is widely used (partiularly as its sodium salt and as the 2-(morpholin-4-yl)ethyl ester prodrug, mycophenolate mofetil) to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. L - Antineoplastic and immunomodulating agents > L04 - Immunosuppressants > L04A - Immunosuppressants > L04AA - Selective immunosuppressants D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents C471 - Enzyme Inhibitor > C2087 - Inosine Monophosphate Dehydrogenase Inhibitor C308 - Immunotherapeutic Agent > C574 - Immunosuppressant COVID info from COVID-19 Disease Map D000970 - Antineoplastic Agents D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE isolated standard relative retention time with respect to 9-anthracene Carboxylic Acid is 1.096 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.098 CONFIDENCE standard compound; EAWAG_UCHEM_ID 2808 Mycophenolic acid is a potent uncompetitive inosine monophosphate dehydrogenase (IMPDH) inhibitor with an EC50 of 0.24 μM.?Mycophenolic acid demonstrates antiviral effects against a wide range of RNA viruses including influenza. Mycophenolic acid is an immunosuppressive agent. Antiangiogenic and antitumor effects[1][2].

Dextromethorphan

C18H25NO (271.1936)

A 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the sterocenters at positions 4a, 10 and 10a have S-configuration. It is a prodrug of dextrorphan and used as an antitussive drug for suppressing cough. R - Respiratory system > R05 - Cough and cold preparations > R05D - Cough suppressants, excl. combinations with expectorants > R05DA - Opium alkaloids and derivatives D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2199 - Adjuvant Analgesic D019141 - Respiratory System Agents > D000996 - Antitussive Agents D002491 - Central Nervous System Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 2824

Fk-506

C44H69NO12 (803.482)

D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents > D016559 - Tacrolimus D004791 - Enzyme Inhibitors > D065095 - Calcineurin Inhibitors CONFIDENCE standard compound; EAWAG_UCHEM_ID 2807

Diltiazem

C22H26N2O4S (414.1613)

C - Cardiovascular system > C08 - Calcium channel blockers > C08D - Selective calcium channel blockers with direct cardiac effects > C08DB - Benzothiazepine derivatives C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AE - Muscle relaxants C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker CONFIDENCE standard compound; EAWAG_UCHEM_ID 3017

gemfibrozil

C15H22O3 (250.1569)

C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent > C98150 - Fibrate Antilipidemic Agent D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065687 - Cytochrome P-450 CYP2C8 Inhibitors C - Cardiovascular system > C10 - Lipid modifying agents > C10A - Lipid modifying agents, plain > C10AB - Fibrates D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents D009676 - Noxae > D000963 - Antimetabolites CONFIDENCE standard compound; EAWAG_UCHEM_ID 3071 Gemfibrozil is an activator of PPAR-α, used as a lipid-lowering agent; Gemfibrozil is also a nonselective inhibitor of several P450 isoforms, with Ki values for CYP2C9, 2C19, 2C8, and 1A2 of 5.8, 24, 69, and 82 μM, respectively.

meperidine

C15H21NO2 (247.1572)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AB - Phenylpiperidine derivatives D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics CONFIDENCE standard compound; EAWAG_UCHEM_ID 3331 EAWAG_UCHEM_ID 3331; CONFIDENCE standard compound

Hydrocodone

C18H21NO3 (299.1521)

R - Respiratory system > R05 - Cough and cold preparations > R05D - Cough suppressants, excl. combinations with expectorants > R05DA - Opium alkaloids and derivatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist C78273 - Agent Affecting Respiratory System > C66917 - Antitussive Agent D019141 - Respiratory System Agents > D000996 - Antitussive Agents D002491 - Central Nervous System Agents > D000700 - Analgesics CONFIDENCE standard compound; EAWAG_UCHEM_ID 3332

Propoxyphene

C22H29NO2 (339.2198)

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

Paroxetine

C19H20FNO3 (329.1427)

D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065690 - Cytochrome P-450 CYP2D6 Inhibitors N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AB - Selective serotonin reuptake inhibitors D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017367 - Selective Serotonin Reuptake Inhibitors D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents C78272 - Agent Affecting Nervous System > C94725 - Selective Serotonin Reuptake Inhibitor D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent D049990 - Membrane Transport Modulators CONFIDENCE standard compound; INTERNAL_ID 1526 CONFIDENCE standard compound; INTERNAL_ID 4079 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3611 Paroxetine, a phenylpiperidine derivative, is a potent and selective serotonin reuptake inhibitor (SSRI). Paroxetine is a very weak inhibitor of norepinephrine (NE) uptake but it is still more potent at this site than the other SSRIs[1].

Norephedrine

C9H13NO (151.0997)

R - Respiratory system > R01 - Nasal preparations > R01B - Nasal decongestants for systemic use > R01BA - Sympathomimetics D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D019141 - Respiratory System Agents > D014663 - Nasal Decongestants D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents D019440 - Anti-Obesity Agents > D001067 - Appetite Depressants CONFIDENCE standard compound; EAWAG_UCHEM_ID 3684

Tramadol

C16H25NO2 (263.1885)

A racemate consisting of equal amounts of (R,R)- and (S,S)-tramadol. A centrally acting synthetic opioid analgesic, used (as the hydrochloride salt) to treat moderately severe pain. The (R,R)-enantiomer exhibits ten-fold higher analgesic potency than the (S,S)-enantiomer. Subsequently isolated from the root bark of Nauclea latifolia D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent D002491 - Central Nervous System Agents > D000700 - Analgesics N - Nervous system > N02 - Analgesics > N02A - Opioids Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE Reference Standard (Level 1)

Coumarin

C9H6O2 (146.0368)

Coumarin, also known as 1,2-benzopyrone or benzo-alpha-pyrone, belongs to coumarins and derivatives class of compounds. Those are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Coumarin is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Coumarin is a sweet, green, and new mown hay tasting compound and can be found in a number of food items such as malus (crab apple), sunburst squash (pattypan squash), european cranberry, and star anise, which makes coumarin a potential biomarker for the consumption of these food products. Coumarin can be found primarily in saliva. Coumarin is formally rated as an unfounded non-carcinogenic (IARC 3) potentially toxic compound. Coumarin was first synthesized in 1868. It is used in the pharmaceutical industry as a precursor reagent in the synthesis of a number of synthetic anticoagulant pharmaceuticals similar to dicoumarol, the notable ones being warfarin (brand name Coumadin) and some even more potent rodenticides that work by the same anticoagulant mechanism. 4-hydroxycoumarins are a type of vitamin K antagonist. Pharmaceutical (modified) coumarins were all developed from the study of sweet clover disease; see warfarin for this history. However, unmodified coumarin itself, as it occurs in plants, has no effect on the vitamin K coagulation system, or on the action of warfarin-type drugs . C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2337 COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS relative retention time with respect to 9-anthracene Carboxylic Acid is 0.657 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.654 IPB_RECORD: 3881; CONFIDENCE confident structure Coumarin is the primary bioactive ingredient in Radix Glehniae, named Beishashen in China, which possesses many pharmacological activities, including anticancer, anti-inflammation and antivirus activities. Coumarin is the primary bioactive ingredient in Radix Glehniae, named Beishashen in China, which possesses many pharmacological activities, including anticancer, anti-inflammation and antivirus activities.

mercaptopurine

C5H4N4S (152.0157)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BB - Purine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents C308 - Immunotherapeutic Agent > C574 - Immunosuppressant D009676 - Noxae > D000963 - Antimetabolites D000970 - Antineoplastic Agents CONFIDENCE standard compound; INTERNAL_ID 2786 KEIO_ID M054

Testosterone

C19H28O2 (288.2089)

G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03B - Androgens > G03BA - 3-oxoandrosten (4) derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D000728 - Androgens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone An androstanoid having 17beta-hydroxy and 3-oxo groups, together with unsaturation at C-4-C-5.. C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C2360 - Anabolic Steroid Origin: Animal; SubCategory_DNP: The sterols, Androstanes CONFIDENCE standard compound; INTERNAL_ID 2802 CONFIDENCE standard compound; INTERNAL_ID 4160 CONFIDENCE standard compound; INTERNAL_ID 8730 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.

ALFENTANIL

C21H32N6O3 (416.2536)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics N - Nervous system > N01 - Anesthetics > N01A - Anesthetics, general > N01AH - Opioid anesthetics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics

buprenorphine

C29H41NO4 (467.3035)

A morphinane alkaloid that is 7,8-dihydromorphine 6-O-methyl ether in which positions 6 and 14 are joined by a -CH2CH2- bridge, one of the hydrogens of the N-methyl group is substituted by cyclopropyl, and a hydrogen at position 7 is substituted by a 2-hydroxy-3,3-dimethylbutan-2-yl group. It is highly effective for the treatment of opioid use disorder and is also increasingly being used in the treatment of chronic pain. N - Nervous system > N07 - Other nervous system drugs > N07B - Drugs used in addictive disorders > N07BC - Drugs used in opioid dependence D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AE - Oripavine derivatives D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D009292 - Narcotic Antagonists D002491 - Central Nervous System Agents > D000700 - Analgesics

buspirone

C21H31N5O2 (385.2478)

D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05B - Anxiolytics > N05BE - Azaspirodecanedione derivatives D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent Buspirone is an orally active 5-HT1A receptor agonist, and a dopamine D2 autoreceptorsant antagonist. Buspirone is an anxiolytic agent, and can be used for the generalized anxiety disorder research[1].

dihydroergotamine

C33H37N5O5 (583.2795)

Ergotamine in which a single bond replaces the double bond between positions 9 and 10. A semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine, it is used (as the methanesulfonic or tartaric acid salts) for the treatment of migraine and orthostatic hypotension. N - Nervous system > N02 - Analgesics > N02C - Antimigraine preparations > N02CA - Ergot alkaloids C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018491 - Dopamine Agonists D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C66884 - Dopamine Agonist D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents D002491 - Central Nervous System Agents > D000700 - Analgesics relative retention time with respect to 9-anthracene Carboxylic Acid is 0.880 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.878 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.874

SUFENTANIL

C22H30N2O2S (386.2028)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics N - Nervous system > N01 - Anesthetics > N01A - Anesthetics, general > N01AH - Opioid anesthetics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics

terfenadine

C32H41NO2 (471.3137)

R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist Terfenadine ((±)-Terfenadine) is a potent open-channel blocker of hERG with an IC50 of 204 nM[1]. Terfenadine, an H1 histamine receptor antagonist, acts as a potent apoptosis inducer in melanoma cells through modulation of Ca2+ homeostasis. Terfenadine induces ROS-dependent apoptosis, simultaneously activates Caspase-4, -2, -9[2].

Resibufogenin

C24H32O4 (384.23)

Annotation level-1 Resibufogenin is a component of cinobufogenin and has the function of inhibiting oxidative stress and tumor regeneration. Resibufogenin is a component of cinobufogenin and has the function of inhibiting oxidative stress and tumor regeneration.

Schizandrin

C24H32O7 (432.2148)

Annotation level-1 Schisandrin (Schizandrin), a dibenzocyclooctadiene lignan, is isolated from the fruit of Schisandra chinensis Baill. Schisandrin exhibits antioxidant, hepatoprotective, anti-cancer and anti-inflammatory activities. Schisandrin also can reverses memory impairment in rats[1][2][3]. Schisandrin (Schizandrin), a dibenzocyclooctadiene lignan, is isolated from the fruit of Schisandra chinensis Baill. Schisandrin exhibits antioxidant, hepatoprotective, anti-cancer and anti-inflammatory activities. Schisandrin also can reverses memory impairment in rats[1][2][3].

Quinine

C20H24N2O2 (324.1838)

CONFIDENCE standard compound; INTERNAL_ID 270; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5966; ORIGINAL_PRECURSOR_SCAN_NO 5964 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 D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents D002491 - Central Nervous System Agents > D000700 - Analgesics CONFIDENCE standard compound; INTERNAL_ID 270; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5977; ORIGINAL_PRECURSOR_SCAN_NO 5975 CONFIDENCE standard compound; INTERNAL_ID 270; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5998; ORIGINAL_PRECURSOR_SCAN_NO 5996 CONFIDENCE standard compound; INTERNAL_ID 270; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5996; ORIGINAL_PRECURSOR_SCAN_NO 5994 CONFIDENCE standard compound; INTERNAL_ID 270; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6003; ORIGINAL_PRECURSOR_SCAN_NO 6001 CONFIDENCE standard compound; INTERNAL_ID 270; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6016; ORIGINAL_PRECURSOR_SCAN_NO 6013 Origin: Plant; SubCategory_DNP: Monoterpenoid indole alkaloids, Cinchona alkaloids, Indole alkaloids relative retention time with respect to 9-anthracene Carboxylic Acid is 0.728 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.722 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.721 Quinine is an alkaloid derived from the bark of the cinchona tree, acts as an anti-malaria agent. Quinine is a potassium channel inhibitor that inhibits WT mouse Slo3 (KCa5.1) channel currents evoked by voltage pulses to +100?mV with an IC50 of 169 μM[1][2]. Quinine is an alkaloid derived from the bark of the cinchona tree, acts as an anti-malaria agent. Quinine is a potassium channel inhibitor that inhibits WT mouse Slo3 (KCa5.1) channel currents evoked by voltage pulses to +100?mV with an IC50 of 169 μM[1][2].

Galantamine

C17H21NO3 (287.1521)

D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010277 - Parasympathomimetics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors N - Nervous system > N06 - Psychoanaleptics > N06D - Anti-dementia drugs > N06DA - Anticholinesterases Origin: Plant; SubCategory_DNP: Isoquinoline alkaloids, Amaryllidaceae alkaloids D002491 - Central Nervous System Agents > D018697 - Nootropic Agents C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D004791 - Enzyme Inhibitors Origin: Plant, Benzazepines CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 27 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.263 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.257 Galanthamine is a potent acetylcholinesterase (AChE) inhibitor with an IC50 of 500 nM. Galanthamine is a potent acetylcholinesterase (AChE) inhibitor with an IC50 of 500 nM.

isosafrole

C10H10O2 (162.0681)

relative retention time with respect to 9-anthracene Carboxylic Acid is 1.089

Lovastatin

C24H36O5 (404.2563)

C - Cardiovascular system > C10 - Lipid modifying agents > C10A - Lipid modifying agents, plain > C10AA - Hmg coa reductase inhibitors D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D000924 - Anticholesteremic Agents D004791 - Enzyme Inhibitors > D019161 - Hydroxymethylglutaryl-CoA Reductase Inhibitors C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent C471 - Enzyme Inhibitor > C1655 - HMG-CoA Reductase Inhibitor CONFIDENCE standard compound; INTERNAL_ID 2212 D009676 - Noxae > D000963 - Antimetabolites relative retention time with respect to 9-anthracene Carboxylic Acid is 1.415 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.416 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.421 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.419 Lovastatin is a cell-permeable HMG-CoA reductase inhibitor used to lower cholesterol. Lovastatin is a cell-permeable HMG-CoA reductase inhibitor used to lower cholesterol.

Anastrozole

C17H19N5 (293.164)

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

Irinotecan

C33H38N4O6 (586.2791)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01C - Plant alkaloids and other natural products > L01CE - Topoisomerase 1 (top1) inhibitors D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059004 - Topoisomerase I Inhibitors D004791 - Enzyme Inhibitors Same as: D08086

ifosfamide

C7H15Cl2N2O2P (260.0248)

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

Lopinavir

C37H48N4O5 (628.3625)

D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065692 - Cytochrome P-450 CYP3A Inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D000084762 - Viral Protease Inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D044966 - Anti-Retroviral Agents COVID info from DrugBank, clinicaltrial, clinicaltrials, clinical trial, clinical trials 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 Same as: D01425 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

OXCARBAZEPINE

C15H12N2O2 (252.0899)

D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers > D061567 - Voltage-Gated Sodium Channel Blockers N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AF - Carboxamide derivatives D065693 - Cytochrome P-450 Enzyme Inducers > D065701 - Cytochrome P-450 CYP3A Inducers C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D049990 - Membrane Transport Modulators CONFIDENCE standard compound; INTERNAL_ID 8583

Voriconazole

C16H14F3N5O (349.115)

J - Antiinfectives for systemic use > J02 - Antimycotics for systemic use > J02A - Antimycotics for systemic use > J02AC - Triazole and tetrazole derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D065088 - Steroid Synthesis Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065692 - Cytochrome P-450 CYP3A Inhibitors D004791 - Enzyme Inhibitors > D065088 - Steroid Synthesis Inhibitors > D058888 - 14-alpha Demethylase Inhibitors COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

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

Amprenavir

C25H35N3O6S (505.2246)

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 > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents 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

flurbiprofen

C15H13FO2 (244.09)

M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AE - Propionic acid derivatives S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BC - Antiinflammatory agents, non-steroids D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic R - Respiratory system > R02 - Throat preparations > R02A - Throat preparations D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C471 - Enzyme Inhibitor > C29577 - Carbonic Anhydrase Inhibitor D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors

carbamazepine

C15H12N2O (236.095)

D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D018692 - Antimanic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AF - Carboxamide derivatives D065693 - Cytochrome P-450 Enzyme Inducers > D065701 - Cytochrome P-450 CYP3A Inducers D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers D002491 - Central Nervous System Agents > D000700 - Analgesics D049990 - Membrane Transport Modulators Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

nevirapine

C15H14N4O (266.1168)

J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AG - Non-nucleoside reverse transcriptase inhibitors C471 - Enzyme Inhibitor > C1589 - Reverse Transcriptase Inhibitor > C97453 - Non-nucleoside Reverse Transcriptase Inhibitor D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D018894 - Reverse Transcriptase Inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D044966 - Anti-Retroviral Agents D065693 - Cytochrome P-450 Enzyme Inducers > D065701 - Cytochrome P-450 CYP3A Inducers D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors C254 - Anti-Infective Agent > C281 - Antiviral Agent

Oxybutynin

C22H31NO3 (357.2304)

G - Genito urinary system and sex hormones > G04 - Urologicals > G04B - Urologicals > G04BD - Drugs for urinary frequency and incontinence C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D000890 - Anti-Infective Agents > D000892 - Anti-Infective Agents, Urinary > D008333 - Mandelic Acids D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D000089162 - Genitourinary Agents > D064804 - Urological Agents CONFIDENCE standard compound; INTERNAL_ID 2516 CONFIDENCE standard compound; INTERNAL_ID 8497 Oxybutynin is an anticholinergic agent, which inhibits vascular Kv channels in a concentration-dependent manner, with an IC50 of 11.51 μM[1]. Oxybutynin is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.

nifedipine

C17H18N2O6 (346.1165)

C - Cardiovascular system > C08 - Calcium channel blockers > C08C - Selective calcium channel blockers with mainly vascular effects > C08CA - Dihydropyridine derivatives C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D012102 - Reproductive Control Agents > D015149 - Tocolytic Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

mirtazapine

C17H19N3 (265.1579)

D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants Mirtazapine (Org3770) is a potent and orally active noradrenergic and specific serotonergic antidepressant (NaSSA) agent. Mirtazapine is also a 5-HT2, 5-HT3, histamine H1 receptor and α2-adrenoceptor antagonist with pKi values of 8.05, 8.1, 9.3 and 6.95, respectively[1][2].

phenytoin

C15H12N2O2 (252.0899)

D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers > D061567 - Voltage-Gated Sodium Channel Blockers N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AB - Hydantoin derivatives D065693 - Cytochrome P-450 Enzyme Inducers > D065694 - Cytochrome P-450 CYP1A2 Inducers C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker

phenacetin

C10H13NO2 (179.0946)

N - Nervous system > N02 - Analgesics > N02B - Other analgesics and antipyretics > N02BE - Anilides D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics

mefenamic acid

C15H15NO2 (241.1103)

M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AG - Fenamates D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors

Tacrolimus

C44H69NO12 (803.482)

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

Aflatoxin B1

C17H12O6 (312.0634)

An aflatoxin having a tetrahydrocyclopenta[c]furo[3,2:4,5]furo[2,3-h]chromene skeleton with oxygen functionality at positions 1, 4 and 11. D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins D009676 - Noxae > D011042 - Poisons > D000348 - Aflatoxins CONFIDENCE standard compound; INTERNAL_ID 5962 CONFIDENCE Reference Standard (Level 1) Aflatoxin B1 (AFB1) is a Class 1A carcinogen, which is a secondary metabolite of Aspergillus flavus and A. parasiticus. Aflatoxin B1 (AFB1) mainly induces the transversion of G-->T in the third position of codon 249 of the p53 tumor suppressor gene, resulting in mutation[1][2].

paraxanthine

C7H8N4O2 (180.0647)

A dimethylxanthine having the two methyl groups located at positions 1 and 7. It is a metabolite of caffeine and theobromine in animals. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; QUNWUDVFRNGTCO-UHFFFAOYSA-N_STSL_0243_Paraxanthine_1000fmol_190413_S2_LC02MS02_060; 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. Paraxanthine, a caffeine metabolite, provides protection against Dopaminergic cell death via stimulation of Ryanodine Receptor Channels.

Piperidine

C5H11N (85.0891)

An azacycloalkane that is cyclohexane in which one of the carbons is replaced by a nitrogen. It is a metabolite of cadaverine, a polyamine found in the human intestine. D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators

Coumarin

C9H6O2 (146.0368)

Coumarin (/ˈkuːmərɪn/) or 2H-chromen-2-one is an aromatic organic chemical compound with formula C9H6O2. Its molecule can be described as a benzene molecule with two adjacent hydrogen atoms replaced by an unsaturated lactone ring −(CH)=(CH)−(C=O)−O−, forming a second six-membered heterocycle that shares two carbons with the benzene ring. It belongs to the benzopyrone chemical class and considered as a lactone.[1] Coumarin is a colorless crystalline solid with a sweet odor resembling the scent of vanilla and a bitter taste.[1] It is found in many plants, where it may serve as a chemical defense against predators. Coumarin inhibits synthesis of vitamin K, a key component in blood clotting. A related compound, the prescription drug anticoagulant warfarin, is used to inhibit formation of blood clots, deep vein thrombosis, and pulmonary embolism.[1][2] Coumarin is the primary bioactive ingredient in Radix Glehniae, named Beishashen in China, which possesses many pharmacological activities, including anticancer, anti-inflammation and antivirus activities. Coumarin is the primary bioactive ingredient in Radix Glehniae, named Beishashen in China, which possesses many pharmacological activities, including anticancer, anti-inflammation and antivirus activities.

Pravastatin

C23H36O7 (424.2461)

A carboxylic ester resulting from the formal condensation of (S)-2-methylbutyric acid with the hydroxy group adjacent to the ring junction of (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid. Derived from microbial transformation of mevastatin, pravastatin is a reversible inhibitor of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA). The sodium salt is used for lowering cholesterol and preventing cardiovascular disease. It is one of the lower potency statins, but has the advantage of fewer side effects compared with lovastatin and simvastatin. C - Cardiovascular system > C10 - Lipid modifying agents > C10A - Lipid modifying agents, plain > C10AA - Hmg coa reductase inhibitors D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D000924 - Anticholesteremic Agents D004791 - Enzyme Inhibitors > D019161 - Hydroxymethylglutaryl-CoA Reductase Inhibitors C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent C471 - Enzyme Inhibitor > C1655 - HMG-CoA Reductase Inhibitor D009676 - Noxae > D000963 - Antimetabolites CONFIDENCE standard compound; INTERNAL_ID 659; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4302; ORIGINAL_PRECURSOR_SCAN_NO 4300 CONFIDENCE standard compound; INTERNAL_ID 659; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4318; ORIGINAL_PRECURSOR_SCAN_NO 4317 CONFIDENCE standard compound; INTERNAL_ID 659; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4275; ORIGINAL_PRECURSOR_SCAN_NO 4273 CONFIDENCE standard compound; INTERNAL_ID 659; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4300; ORIGINAL_PRECURSOR_SCAN_NO 4298 CONFIDENCE standard compound; INTERNAL_ID 659; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4285; ORIGINAL_PRECURSOR_SCAN_NO 4283 CONFIDENCE standard compound; INTERNAL_ID 659; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4291; ORIGINAL_PRECURSOR_SCAN_NO 4289 CONFIDENCE standard compound; INTERNAL_ID 2342 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8558

Tamoxifen

C26H29NO (371.2249)

L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02B - Hormone antagonists and related agents > L02BA - Anti-estrogens D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D020847 - Estrogen Receptor Modulators D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1821 - Selective Estrogen Receptor Modulator C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor > C61074 - Serine/Threonine Kinase Inhibitor C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D050071 - Bone Density Conservation Agents D000970 - Antineoplastic Agents C1892 - Chemopreventive Agent CONFIDENCE standard compound; INTERNAL_ID 1073; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9057; ORIGINAL_PRECURSOR_SCAN_NO 9056 CONFIDENCE standard compound; INTERNAL_ID 1073; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9069; ORIGINAL_PRECURSOR_SCAN_NO 9068 CONFIDENCE standard compound; INTERNAL_ID 1073; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9071; ORIGINAL_PRECURSOR_SCAN_NO 9070 CONFIDENCE standard compound; INTERNAL_ID 1073; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9106; ORIGINAL_PRECURSOR_SCAN_NO 9105 CONFIDENCE standard compound; INTERNAL_ID 1073; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9127; ORIGINAL_PRECURSOR_SCAN_NO 9123 CONFIDENCE standard compound; INTERNAL_ID 1073; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9110; ORIGINAL_PRECURSOR_SCAN_NO 9109 CONFIDENCE standard compound; INTERNAL_ID 2715 CONFIDENCE standard compound; INTERNAL_ID 8612

carbofuran

C12H15NO3 (221.1052)

D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals

2-Hydroxyestradiol

C18H24O3 (288.1725)

C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

2-hydroxyestrone

C18H22O3 (286.1569)

C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones A 2-hydroxy steroid that is estrone substituted by a hydroxy group at position 2. D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D000970 - Antineoplastic Agents

Lauric acid

C12H24O2 (200.1776)

Lauric acid, systematically dodecanoic acid, is a saturated fatty acid with a 12-carbon atom chain, thus having many properties of medium-chain fatty acids.[6] It is a bright white, powdery solid with a faint odor of bay oil or soap. The salts and esters of lauric acid are known as laurates. Lauric acid, as a component of triglycerides, comprises about half of the fatty-acid content in coconut milk, coconut oil, laurel oil, and palm kernel oil (not to be confused with palm oil),[10][11] Otherwise, it is relatively uncommon. It is also found in human breast milk (6.2\\\\% of total fat), cow's milk (2.9\\\\%), and goat's milk (3.1\\\\%). Lauric acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=143-07-7 (retrieved 2024-07-01) (CAS RN: 143-07-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively. Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively.

o-cresol

C7H8O (108.0575)

A cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene.

1-Methyluric acid

C6H6N4O3 (182.044)

An oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by a methyl group at N-1. It is one of the metabolites of caffeine found in human urine.

1,7-Dimethyluric acid

C7H8N4O3 (196.0596)

An oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-1 and N-7. It is a metabolite of caffeine and is often found in human urine samples.

Adrenosterone

C19H24O3 (300.1725)

A 3-oxo Delta(4)-steroid that is androst-4-ene carrying three oxo-substituents at positions 3, 11 and 17. Adrenosterone ((+)-Adrenosterone) is a competitive hydroxysteroid (11-beta) dehydrogenase 1 (HSD11β1) inhibitor. Adrenosterone is a steroid hormone with weak androgenic effect. Adrenosterone is a dietary supplement that can decrease fat and increase muscle mass. Adrenosterone acts as a suppressor of metastatic progression of human cancer cells[1][2][3].

amiodarone

C25H29I2NO3 (645.0237)

C - Cardiovascular system > C01 - Cardiac therapy > C01B - Antiarrhythmics, class i and iii > C01BD - Antiarrhythmics, class iii D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065609 - Cytochrome P-450 CYP1A2 Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065688 - Cytochrome P-450 CYP2C9 Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065690 - Cytochrome P-450 CYP2D6 Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065692 - Cytochrome P-450 CYP3A Inhibitors C78274 - Agent Affecting Cardiovascular System > C47793 - Antiarrhythmic Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D026902 - Potassium Channel Blockers D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Aripiprazole

C23H27Cl2N3O2 (447.148)

An N-arylpiperazine that is piperazine substituted by a 4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butyl group at position 1 and by a 2,3-dichlorophenyl group at position 4. It is an antipsychotic drug used for the treatment of Schizophrenia, and other mood disorders. D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018491 - Dopamine Agonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics Aripiprazole (OPC-14597), an atypical antipsychotic, is a potent and high-affinity dopamine D2 receptor partial agonist. Aripiprazole is an inverse agonist at 5-HT2B and 5-HT2A receptors and displays partial agonist actions at 5-HT1A, 5-HT2C, D3, and D4 receptors. Aripiprazole can be used for the research of schizophrenia and COVID19[1][2][3][4].

bupropion

C13H18ClNO (239.1077)

D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065690 - Cytochrome P-450 CYP2D6 Inhibitors D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018765 - Dopamine Uptake Inhibitors D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents D049990 - Membrane Transport Modulators D000077444 - Smoking Cessation Agents Bupropion is a selective catecholamine (norepinephrine and dopamine) reuptake inhibitor. It has only a small effect on serotonin reuptake. It does not inhibit MAO. The antidepressant effect of bupropion is considered to be mediated by its dopaminergic and noradrenergic action. Bupropion has also been shown to act as a competitive alpha-3-beta-4- nicotinic antagonist, the alpha-3-beta-4-antagonism has been shown to interrupt addiction in studies of other drugs such as ibogaine. This alpha-3-beta-4-antagonism correlates quite well with the observed effect of interrupting addiction.; A unicyclic, aminoketone antidepressant. The mechanism of its therapeutic actions is not well understood, but it does appear to block dopamine uptake. The hydrochloride is available as an aid to smoking cessation treatment; Bupropion is a selective catecholamine (norepinephrine and dopamine) reuptake inhibitor. It has only a small effect on serotonin reuptake. It does not inhibit MAO. The antidepressant effect of bupropion is considered to be mediated by its dopaminergic and noradrenergic action. Bupropion has also been shown to act as a competitive alpha-3-beta-4-nicotinic antagonist, the alpha-3-beta-4-antagonism has been shown to interrupt addiction in studies of other drugs such as ibogaine. This alpha-3-beta-4-antagonism correlates quite well with the observed effect of interrupting addiction. Bupropion (amfebutamone) (brand names Wellbutrin and Zyban) is an antidepressant of the aminoketone class, chemically unrelated to tricyclics or selective serotonin reuptake inhibitors (SSRIs). It is similar in structure to the stimulant cathinone, and to phenethylamines in general. It is a chemical derivative of diethylpropion, an amphetamine-like substance used as an anorectic. Bupropion is both a dopamine reuptake inhibitor and a norepinephrine reuptake inhibitor. It is often used as a smoking cessation aid. [HMDB]. Bupropion is found in many foods, some of which are cardoon, mung bean, salmonberry, and climbing bean.

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

diclofenac

C14H11Cl2NO2 (295.0167)

M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AB - Acetic acid derivatives and related substances S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BC - Antiinflammatory agents, non-steroids D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors D - Dermatologicals

Docetaxel

C43H53NO14 (807.3466)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01C - Plant alkaloids and other natural products > L01CD - Taxanes 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 Docetaxel (RP-56976) is a microtubule?depolymerization inhibitor, with an IC50 of 0.2 μM. Docetaxel attenuates the effects of?bcl-2 and bcl-xL gene expression. Docetaxel arrests the cell cycle at G2/M and leads to cell apoptosis. Docetaxel has anti-cancer activity[1][3].

Fluvoxamine

C15H21F3N2O2 (318.1555)

D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065689 - Cytochrome P-450 CYP2C19 Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065609 - Cytochrome P-450 CYP1A2 Inhibitors N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AB - Selective serotonin reuptake inhibitors D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017367 - Selective Serotonin Reuptake Inhibitors D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents C78272 - Agent Affecting Nervous System > C94725 - Selective Serotonin Reuptake Inhibitor D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent D049990 - Membrane Transport Modulators Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 2740

hydromorphone

C17H19NO3 (285.1365)

A morphinane alkaloid that is a hydrogenated ketone derivative of morphine. A semi-synthetic drug, it is a centrally acting pain medication of the opioid class. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AA - Natural opium alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics

Indinavir

C36H47N5O4 (613.3628)

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

Lamivudine

C8H11N3O3S (229.0521)

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

methadone

C21H27NO (309.2093)

N - Nervous system > N07 - Other nervous system drugs > N07B - Drugs used in addictive disorders > N07BC - Drugs used in opioid dependence D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D019141 - Respiratory System Agents > D000996 - Antitussive Agents D002491 - Central Nervous System Agents > D000700 - Analgesics

midazolam

C18H13ClFN3 (325.0782)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CD - Benzodiazepine derivatives D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

nefazodone

C25H32ClN5O2 (469.2244)

D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D000068760 - Serotonin and Noradrenaline Reuptake Inhibitors D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants D049990 - Membrane Transport Modulators Nefazodone is an orally active phenylpiperazine antidepressant. Nefazodone can potently and selectively block postsynaptic 5-HT2A receptors, and moderately inhibit 5-HT and noradrenaline reuptake. Nefazodone can also relieve the adverse effects of stress on the the immune system of mice. Nefazodone has a high affinity for CYP3A4 isoenzyme, which indicates that it has certain risk of agent-agent interaction[1][2][3].

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

oxymorphone

C17H19NO4 (301.1314)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AA - Natural opium alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics

pantoprazole

C16H15F2N3O4S (383.0751)

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

quetiapine

C21H25N3O2S (383.1667)

N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AH - Diazepines, oxazepines, thiazepines and oxepines D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78272 - Agent Affecting Nervous System > C66885 - Serotonin Antagonist C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Quetiapine (ICI204636) is a 5-HT receptors agonist with a pEC50 of 4.77 for human 5-HT1A receptor. Quetiapine is a dopamine receptor antagonist with a pIC50 of 6.33 for human D2 receptor. Quetiapine has moderate to high affinity for the human D2, HT1A, 5-HT2A, 5-HT2C receptor with pKis of 7.25, 5.74, 7.54, 5.55. Antidepressant and anxiolytic effects[1].

rabeprazole

C18H21N3O3S (359.1304)

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

sibutramine

C17H26ClN (279.1754)

A - Alimentary tract and metabolism > A08 - Antiobesity preparations, excl. diet products > A08A - Antiobesity preparations, excl. diet products > A08AA - Centrally acting antiobesity products D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D019440 - Anti-Obesity Agents > D001067 - Appetite Depressants C78272 - Agent Affecting Nervous System > C29728 - Anorexiant

ticlopidine

C14H14ClNS (263.0535)

B - Blood and blood forming organs > B01 - Antithrombotic agents > B01A - Antithrombotic agents > B01AC - Platelet aggregation inhibitors excl. heparin D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065689 - Cytochrome P-450 CYP2C19 Inhibitors C78275 - Agent Affecting Blood or Body Fluid > C1327 - Antiplatelet Agent > C190801 - P2Y12 Inhibitor D018377 - Neurotransmitter Agents > D058905 - Purinergic Agents > D058914 - Purinergic Antagonists D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D006401 - Hematologic Agents > D005343 - Fibrinolytic Agents D050299 - Fibrin Modulating Agents D002317 - Cardiovascular Agents

trazodone

C19H22ClN5O (371.1513)

D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017367 - Selective Serotonin Reuptake Inhibitors D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants D049990 - Membrane Transport Modulators Trazodone (AF-1161 free base) is a serotonin receptor antagonist and reuptake inhibitor. Trazodone can be used for the research of major depressive disorder. Trazodone also has potential for sleep disorder research[1].

Efavirenz

C14H9ClF3NO2 (315.0274)

J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AG - Non-nucleoside reverse transcriptase inhibitors C471 - Enzyme Inhibitor > C1589 - Reverse Transcriptase Inhibitor > C97453 - Non-nucleoside Reverse Transcriptase Inhibitor D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065689 - Cytochrome P-450 CYP2C19 Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065688 - Cytochrome P-450 CYP2C9 Inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D018894 - Reverse Transcriptase Inhibitors D065693 - Cytochrome P-450 Enzyme Inducers > D065695 - Cytochrome P-450 CYP2B6 Inducers D065693 - Cytochrome P-450 Enzyme Inducers > D065701 - Cytochrome P-450 CYP3A Inducers D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors C254 - Anti-Infective Agent > C281 - Antiviral Agent CONFIDENCE standard compound; INTERNAL_ID 2357

Uridine diphosphate glucuronic acid

C15H22N2O18P2 (580.0343)

Methysticin

C15H14O5 (274.0841)

Methysticin is a member of 2-pyranones and an aromatic ether. Methysticin is a natural product found in Piper methysticum and Piper majusculum with data available. See also: Piper methysticum root (part of). Methylsticin is a kavalactone isolated from the Piper methysticum . Methylsticin exhibit osteoclast formation inhibitory activity[1]. Methylsticin is a kavalactone isolated from the Piper methysticum . Methylsticin exhibit osteoclast formation inhibitory activity[1].

1-Methylxanthine

C6H6N4O2 (166.0491)

MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; MVOYJPOZRLFTCP-UHFFFAOYSA-N_STSL_0033_1-Methylxanthine_0500fmol_180410_S2_LC02_MS02_41; 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. 1-Methylxanthine, a caffeine derivative, is an essential human urinary metabolite of caffeine and theophylline (1,3-dimethylxanthine, TP)[1]. 1-Methylxanthine enhances the radiosensitivity of tumor cells[2]. 1-Methylxanthine, a caffeine derivative, is an essential human urinary metabolite of caffeine and theophylline (1,3-dimethylxanthine, TP)[1]. 1-Methylxanthine enhances the radiosensitivity of tumor cells[2].

cannabinol

C21H26O2 (310.1933)

C308 - Immunotherapeutic Agent > C574 - Immunosuppressant

Carbamazepine-10,11-epoxide

C15H12N2O2 (252.0899)

An epoxide and metabolite of carbamazepine. CONFIDENCE standard compound; INTERNAL_ID 2038

Furathiocarb

C18H26N2O5S (382.1562)

flecainide

C17H20F6N2O3 (414.1378)

C - Cardiovascular system > C01 - Cardiac therapy > C01B - Antiarrhythmics, class i and iii > C01BC - Antiarrhythmics, class ic D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers > D061567 - Voltage-Gated Sodium Channel Blockers C78274 - Agent Affecting Cardiovascular System > C47793 - Antiarrhythmic Agent D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker

phenobarbital

C12H12N2O3 (232.0848)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AA - Barbiturates and derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C67084 - Barbiturate D065693 - Cytochrome P-450 Enzyme Inducers > D065695 - Cytochrome P-450 CYP2B6 Inducers D065693 - Cytochrome P-450 Enzyme Inducers > D065701 - Cytochrome P-450 CYP3A Inducers D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants

diflunisal

C13H8F2O3 (250.0441)

N - Nervous system > N02 - Analgesics > N02B - Other analgesics and antipyretics > N02BA - Salicylic acid and derivatives D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D004791 - Enzyme Inhibitors

Tienilic acid

C13H8Cl2O4S (329.952)

C - Cardiovascular system > C03 - Diuretics > C03C - High-ceiling diuretics > C03CC - Aryloxyacetic acid derivatives D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49184 - Loop Diuretic D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents C26170 - Protective Agent > C921 - Uricosuric Agent D045283 - Natriuretic Agents > D004232 - Diuretics

fenoprofen

C15H14O3 (242.0943)

M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AE - Propionic acid derivatives D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors

biperiden

C21H29NO (311.2249)

D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents N - Nervous system > N04 - Anti-parkinson drugs > N04A - Anticholinergic agents > N04AA - Tertiary amines C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists C78272 - Agent Affecting Nervous System > C38149 - Antiparkinsonian Agent Biperiden (KL 373) is a non-selective muscarinic receptor antagonist that competitively binds to M1 muscarinic receptors, thereby inhibiting acetylcholine and enhancing dopamine signaling in the central nervous system. Biperiden has the potential for the research of Parkinson's disease and other related psychiatric disorders[1][2].

Rifampin

C43H58N4O12 (822.4051)

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

Debrisoquin

C10H13N3 (175.1109)

C - Cardiovascular system > C02 - Antihypertensives > C02C - Antiadrenergic agents, peripherally acting > C02CC - Guanidine derivatives C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents COVID info from COVID-19 Disease Map ATC code: C02CC04 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

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

tolbutamide

C12H18N2O3S (270.1038)

A - Alimentary tract and metabolism > A10 - Drugs used in diabetes > A10B - Blood glucose lowering drugs, excl. insulins > A10BB - Sulfonylureas C78276 - Agent Affecting Digestive System or Metabolism > C29711 - Anti-diabetic Agent > C97936 - Sulfonylurea Antidiabetic Agent V - Various > V04 - Diagnostic agents > V04C - Other diagnostic agents > V04CA - Tests for diabetes An N-sulfonylurea that consists of 1-butylurea having a tosyl group attached at the 3-position. D007004 - Hypoglycemic Agents

nicardipine

C26H29N3O6 (479.2056)

C - Cardiovascular system > C08 - Calcium channel blockers > C08C - Selective calcium channel blockers with mainly vascular effects > C08CA - Dihydropyridine derivatives C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker

ethylmorphine

C19H23NO3 (313.1678)

R - Respiratory system > R05 - Cough and cold preparations > R05D - Cough suppressants, excl. combinations with expectorants > R05DA - Opium alkaloids and derivatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D019141 - Respiratory System Agents > D000996 - Antitussive Agents D002491 - Central Nervous System Agents > D000700 - Analgesics S - Sensory organs > S01 - Ophthalmologicals

Montelukast

C35H36ClNO3S (585.2104)

R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03D - Other systemic drugs for obstructive airway diseases > R03DC - Leukotriene receptor antagonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D020024 - Leukotriene Antagonists D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists D065693 - Cytochrome P-450 Enzyme Inducers > D065694 - Cytochrome P-450 CYP1A2 Inducers COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 2745

Purpurin

C14H8O5 (256.0372)

D004396 - Coloring Agents Origin: Plant, Organic chemicals, Polycyclic compounds, Anthracenes Purpurin is a natural anthraquinone compound from Rubia cordifolia L.. Purpurin has antidepressant-like effects[1]. Purpurin is a natural anthraquinone compound from Rubia cordifolia L.. Purpurin has antidepressant-like effects[1].

Prasterone

C19H28O2 (288.2089)

A - Alimentary tract and metabolism > A14 - Anabolic agents for systemic use > A14A - Anabolic steroids > A14AA - Androstan derivatives G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D007155 - Immunologic Factors

C12:0

C12H24O2 (200.1776)

Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively. Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively.

ST 18:3;O3

C18H24O3 (288.1725)

A 4-hydroxy steroid that consists of 17beta-estradiol having an additional hydroxy group at position 4. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen

ST 18:4;O3

C18H22O3 (286.1569)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D000970 - Antineoplastic Agents 4-Hydroxyestrone (4-OHE1), an estrone metabolite, has strong neuroprotective effect against oxidative neurotoxicity. 4-Hydroxyestrone increases cytoplasmic translocation of p53 resulting from SIRT1-mediated deacetylation of p53. 4-Hydroxyestrone has little estrogenic activity[1].

estrone sulfate

C18H22O5S (350.1188)

C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

ST 19:0

C19H32 (260.2504)

Sitafloxacin

C19H18ClF2N3O3 (409.1005)

J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01M - Quinolone antibacterials > J01MA - Fluoroquinolones D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic D004791 - Enzyme Inhibitors

2-Exo-hydroxy-1,8-cineole

C10H18O2 (170.1307)

A cineole in which the 1,8-cineole skeleton is substituted at C-2 with a hydroxy group oriented exo (S configuration).

Emtricitabine

C8H10FN3O3S (247.0427)

J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AF - Nucleoside and nucleotide reverse transcriptase inhibitors C471 - Enzyme Inhibitor > C1589 - Reverse Transcriptase Inhibitor > C97452 - Nucleoside Reverse Transcriptase Inhibitor D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D018894 - Reverse Transcriptase Inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D044966 - Anti-Retroviral Agents D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors C254 - Anti-Infective Agent > C281 - Antiviral Agent Same as: D01199

Triacetyloleandomycin

C41H67NO15 (813.451)

J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01F - Macrolides, lincosamides and streptogramins > J01FA - Macrolides D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C784 - Protein Synthesis Inhibitor > C261 - Macrolide Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic Same as: D01322

Ketobemidone

C15H21NO2 (247.1572)

D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AB - Phenylpiperidine derivatives D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics Same as: D08100

Temsirolimus

C56H87NO16 (1029.6025)

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

Droloxifene

C26H29NO2 (387.2198)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1821 - Selective Estrogen Receptor Modulator C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D020011 - Protective Agents > D000975 - Antioxidants D000970 - Antineoplastic Agents C1892 - Chemopreventive Agent Same as: D03911

C-1297

C12H24O2 (200.1776)

Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively. Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively.

Rattex

C9H6O2 (146.0368)

C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Coumarin is the primary bioactive ingredient in Radix Glehniae, named Beishashen in China, which possesses many pharmacological activities, including anticancer, anti-inflammation and antivirus activities. Coumarin is the primary bioactive ingredient in Radix Glehniae, named Beishashen in China, which possesses many pharmacological activities, including anticancer, anti-inflammation and antivirus activities.

Teslen

C19H28O2 (288.2089)

G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03B - Androgens > G03BA - 3-oxoandrosten (4) derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D000728 - Androgens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C2360 - Anabolic Steroid

Cypentil

C5H11N (85.0891)

D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators

Bergaptin

C21H22O4 (338.1518)

D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins Bergamottin is a potent and competitive CYP1A1 inhibitor with a Ki of 10.703 nM. Bergamottin is a potent and competitive CYP1A1 inhibitor with a Ki of 10.703 nM.

2196-14-7

C15H10O4 (254.0579)

7,4'-Dihydroxyflavone (7,4'-DHF) is a flavonoid isolated from Glycyrrhiza uralensis, the eotaxin/CCL11 inhibitor, has the ability to consistently suppress eotaxin production and prevent dexamethasone (Dex)‐paradoxical adverse effects on eotaxin production[1]. 7,4'-Dihydroxyflavone (7,4'-DHF) inhibits MUC5AC gene expression, mucus production and secretion via regulation of NF-κB, STAT6 and HDAC2. 7,4'-Dihydroxyflavone (7,4'-DHF) decreases phorbol 12-myristate 13-acetate (PMA) stimulated NCI-H292 human airway epithelial cell MUC5AC gene expression and mucus production with IC50 value of 1.4 μM[1]. 7,4'-Dihydroxyflavone (7,4'-DHF) is a flavonoid isolated from Glycyrrhiza uralensis, the eotaxin/CCL11 inhibitor, has the ability to consistently suppress eotaxin production and prevent dexamethasone (Dex)‐paradoxical adverse effects on eotaxin production[1]. 7,4'-Dihydroxyflavone (7,4'-DHF) inhibits MUC5AC gene expression, mucus production and secretion via regulation of NF-κB, STAT6 and HDAC2. 7,4'-Dihydroxyflavone (7,4'-DHF) decreases phorbol 12-myristate 13-acetate (PMA) stimulated NCI-H292 human airway epithelial cell MUC5AC gene expression and mucus production with IC50 value of 1.4 μM[1].

Androstane

C19H32 (260.2504)

CPD-109

C7H8O (108.0575)

Codein

C18H21NO3 (299.1521)

R - Respiratory system > R05 - Cough and cold preparations > R05D - Cough suppressants, excl. combinations with expectorants > R05DA - Opium alkaloids and derivatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist > C1657 - Opiate D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D019141 - Respiratory System Agents > D000996 - Antitussive Agents D002491 - Central Nervous System Agents > D000700 - Analgesics

Azole

C4H5N (67.0422)

Nemerol

C15H21NO2 (247.1572)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AB - Phenylpiperidine derivatives D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics

58436-28-5

C14H14O3 (230.0943)

Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1]. Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1].

trioxsalen

C14H12O3 (228.0786)

D - Dermatologicals > D05 - Antipsoriatics > D05B - Antipsoriatics for systemic use > D05BA - Psoralens for systemic use D - Dermatologicals > D05 - Antipsoriatics > D05A - Antipsoriatics for topical use > D05AD - Psoralens for topical use D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins C78284 - Agent Affecting Integumentary System > C29708 - Anti-psoriatic Agent D003879 - Dermatologic Agents Trioxsalen (Trisoralen), a psoralen derivative, is a photochemical DNA crosslinker. Trioxsalen only works after photoactivation with near ultraviolet light. Trioxsalen is a photosensitizer that can be used for the research of vitiligo and hand eczema. Trioxsalen is used for visualization of genomic interstrand cross-links localized by laser photoactivation[1][2][3].

fexofenadine

C32H39NO4 (501.2879)

R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D018926 - Anti-Allergic Agents Fexofenadine is an antihistamine drug used in the treatment of hayfever and similar allergy symptoms. It was developed as a successor of and alternative to terfenadine, an antihistamine with potentially fatal contraindications. Fexofenadine, like other second-generation antihistamines, does not readily enter the brain from the blood, and so causes less drowsiness than first generation histamine receptor antagonists; Fexofenadine hydrochloride (brand names include Allegra and Telfast) is an antihistamine drug used in the treatment of hayfever and similar allergy symptoms. It was developed as a successor of and alternative to terfenadine, an antihistamine with potentially fatal contraindications. Fexofenadine, like other second generation antihistamines, does not readily enter the brain from the blood, and so causes less drowsiness than first-generation histamine-receptor antagonists. [HMDB] Fexofenadine (MDL-16455) is an orally active and nonsedative H1 receptor antagonist. Fexofenadine can be used in allergic rhinitis and chronic idiopathic urticarial research[1][2][3].

Ginsenoside

C36H62O9 (638.4394)

Ginsenoside F1 is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite and an apoptosis inhibitor. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a ginsenoside, a tetracyclic triterpenoid, a 6alpha-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane. Ginsenoside F1 is a natural product found in Panax ginseng, Panax notoginseng, and Gynostemma yixingense with data available. A ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. Ginsenoside F1, an enzymatically modified derivative of Ginsenoside Rg1, demonstrates competitive inhibition of CYP3A4 activity and weaker inhibition of CYP2D6 activity. Ginsenoside F1, an enzymatically modified derivative of Ginsenoside Rg1, demonstrates competitive inhibition of CYP3A4 activity and weaker inhibition of CYP2D6 activity.

Nootkatone

C15H22O (218.1671)

(+)-nootkatone is a sesquiterpenoid that is 4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one which is substituted by methyl groups at positions 4 and 4a, and by an isopropenyl group at position 6 (the 4R,4aS,6R stereoisomer). It has a role as a plant metabolite, a fragrance and an insect repellent. It is a sesquiterpenoid, an enone and a carbobicyclic compound. Nootkatone is a natural product found in Teucrium asiaticum, Teucrium oxylepis, and other organisms with data available. A sesquiterpenoid that is 4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one which is substituted by methyl groups at positions 4 and 4a, and by an isopropenyl group at position 6 (the 4R,4aS,6R stereoisomer). Nootkatone, a neuroprotective agent from Vitis vinifera, has antioxidant and anti-inflammatory effects[1]. Nootkatone improves cognitive impairment in lipopolysaccharide-induced mouse model of Alzheimer's disease[2]. Nootkatone, a neuroprotective agent from Vitis vinifera, has antioxidant and anti-inflammatory effects[1]. Nootkatone improves cognitive impairment in lipopolysaccharide-induced mouse model of Alzheimer's disease[2].

Deoxyschizandrin

C24H32O6 (416.2199)

Deoxyschizandrin is a tannin. Deoxyschizandrin is a natural product found in Schisandra sphenanthera with data available. Schisandrin A inhibits CYP3A activity with an IC50 of 6.60 μM and Ki of 5.83 μM, respectively. Schisandrin A inhibits CYP3A activity with an IC50 of 6.60 μM and Ki of 5.83 μM, respectively.

epoxide

C15H24O (220.1827)

Caryophyllene oxide is an epoxide. It has a role as a metabolite. Caryophyllene oxide is a natural product found in Xylopia emarginata, Eupatorium altissimum, and other organisms with data available. See also: Cannabis sativa subsp. indica top (part of). A natural product found in Cupania cinerea. Caryophyllene oxide, isolated from from Hymenaea courbaril, possesses analgesic and anti-inflammatory activity[1]. Caryophyllene oxide, isolated from from Hymenaea courbaril, possesses analgesic and anti-inflammatory activity[1].

PPY 12

C4H5N (67.0422)

parathion

C10H14NO5PS (291.033)

D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals

astemizole

C28H31FN4O (458.2482)

R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D018926 - Anti-Allergic Agents Astemizole (R 43512), a second-generation antihistamine agent to diminish allergic symptoms with a long duration of action, is a histamine H1-receptor antagonist, with an IC50 of 4 nM. Astemizole also shows potent hERG K+ channel blocking activity with an IC50 of 0.9 nM. Astemizole has antipruritic effects[1][2].

Atorvastatin

C33H35FN2O5 (558.253)

C - Cardiovascular system > C10 - Lipid modifying agents > C10A - Lipid modifying agents, plain > C10AA - Hmg coa reductase inhibitors D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D000924 - Anticholesteremic Agents D004791 - Enzyme Inhibitors > D019161 - Hydroxymethylglutaryl-CoA Reductase Inhibitors C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C471 - Enzyme Inhibitor > C1655 - HMG-CoA Reductase Inhibitor D009676 - Noxae > D000963 - Antimetabolites Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Atorvastatin is an orally active HMG-CoA reductase inhibitor, has the ability to effectively decrease blood lipids. Atorvastatin inhibits human SV-SMC proliferation and invasion with IC50s of 0.39 μM and 2.39 μM, respectively[1][2][3].

Dienestrol

C18H18O2 (266.1307)

G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CC - Estrogens, combinations with other drugs G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CB - Synthetic estrogens, plain D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen

FENAMIPHOS

C13H22NO3PS (303.1058)

C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D016573 - Agrochemicals D010575 - Pesticides

zonisamide

C8H8N2O3S (212.0256)

C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002491 - Central Nervous System Agents > D000927 - Anticonvulsants N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators

trioxsalen

C14H12O3 (228.0786)

D - Dermatologicals > D05 - Antipsoriatics > D05B - Antipsoriatics for systemic use > D05BA - Psoralens for systemic use D - Dermatologicals > D05 - Antipsoriatics > D05A - Antipsoriatics for topical use > D05AD - Psoralens for topical use D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins C78284 - Agent Affecting Integumentary System > C29708 - Anti-psoriatic Agent D003879 - Dermatologic Agents Trioxsalen (Trisoralen), a psoralen derivative, is a photochemical DNA crosslinker. Trioxsalen only works after photoactivation with near ultraviolet light. Trioxsalen is a photosensitizer that can be used for the research of vitiligo and hand eczema. Trioxsalen is used for visualization of genomic interstrand cross-links localized by laser photoactivation[1][2][3].

thiotepa

C6H12N3PS (189.049)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AC - Ethylene imines C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D000970 - Antineoplastic Agents > D019653 - Myeloablative Agonists D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D009676 - Noxae > D000477 - Alkylating Agents

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

Tamsulosin

C20H28N2O5S (408.1719)

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

orphenadrine

C18H23NO (269.178)

D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065686 - Cytochrome P-450 CYP2B6 Inhibitors D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant

N-Nitrosopyrrolidine

C4H8N2O (100.0637)

1-Nitrosopiperidine

C5H10N2O (114.0793)

A nitrosamine that is piperidine in which the hydrogen attached to the nitrogen is replaced by a nitroso group. One of the many carcinogens detected in cigarette smoke, it is found in meat, cheese and spices that have been treated with the preservative sodium nitrite. D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens

hydroxyprogesterone caproate

C27H40O4 (428.2926)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D011372 - Progestins C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone

Propulsid

C23H29ClFN3O4 (465.1831)

A - Alimentary tract and metabolism > A03 - Drugs for functional gastrointestinal disorders > A03F - Propulsives > A03FA - Propulsives D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents Cisapride (R 51619) is an orally active 5-HT4 receptor agonist with an EC50 value of 140 nM. Cisapride is a hERG blocker with an IC50 value of 9.4 nM. Cisapride is a gastroprokinetic agent that stimulates gastrointestinal motor activity[1][2][3][4].

Mycophenolate Mofetil

C23H31NO7 (433.21)

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

tizanidine

C9H8ClN5S (253.0189)

M - Musculo-skeletal system > M03 - Muscle relaxants > M03B - Muscle relaxants, centrally acting agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D002491 - Central Nervous System Agents > D000700 - Analgesics Tizanidine is an α2-adrenergic receptor agonist and inhibits neurotransmitter release from CNS noradrenergic neurons. Target: α2-adrenergic receptor Tizanidine is a drug that is used as a muscle relaxant. It is a centrally acting α2 adrenergic agonist. It is used to treat the spasms, cramping, and tightness of muscles caused by medical problems such as multiple sclerosis, ALS, spastic diplegia, back pain, or certain other injuries to the spine or central nervous system. It is also prescribed off-label for migraine headaches, as a sleep aid, and as an anticonvulsant. It is also prescribed for some symptoms of fibromyalgia. Tizanidine has been found to be as effective as other antispasmodic drugs and has superior tolerability to that of baclofen and diazepam. Tizanidine can be very strong even at the 2 mg dose and may cause hypotension, so caution is advised when it is used in patients who have a history of orthostatic hypotension, or when switching from gel cap to tablet form and vice versa. Tizanidine can occasionally cause liver damage, generally the hepatocellular type. Clinical trials show that up to 5\% of patients treated with tizanidine had elevated liver function test values, though symptoms disappeared upon withdrawal of the drug. Care should be used when first beginning treatment with tizanidine with regular liver tests for the first 6 months of treatment.

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

Carbosulfan

C20H32N2O3S (380.2134)

C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor

Fosphenytoin

C16H15N2O6P (362.0668)

N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AB - Hydantoin derivatives C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers D049990 - Membrane Transport Modulators

N-Nitrosodipropylamine

C6H14N2O (130.1106)

D009676 - Noxae > D002273 - Carcinogens

N-Nitrosodibutylamine

C8H18N2O (158.1419)

D009676 - Noxae > D002273 - Carcinogens

(1R)-2-phenylcyclopropan-1-amine

C9H11N (133.0891)

N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AF - Monoamine oxidase inhibitors, non-selective D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors

Abacavir

C14H18N6O (286.1542)

J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AF - Nucleoside and nucleotide reverse transcriptase inhibitors C471 - Enzyme Inhibitor > C1589 - Reverse Transcriptase Inhibitor > C97452 - Nucleoside Reverse Transcriptase Inhibitor D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D018894 - Reverse Transcriptase Inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D044966 - Anti-Retroviral Agents D009676 - Noxae > D000963 - Antimetabolites > D015224 - Dideoxynucleosides D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors C254 - Anti-Infective Agent > C281 - Antiviral Agent

quazepam

C17H11ClF4N2S (386.0268)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CD - Benzodiazepine derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent

Afimoxifene

C26H29NO2 (387.2198)

A tertiary amino compound that is tamoxifen in which the phenyl group which is in a Z- relationship to the ethyl substituent is hydroxylated at the para- position. It is the active metabolite of tamoxifen. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D020847 - Estrogen Receptor Modulators D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1821 - Selective Estrogen Receptor Modulator C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D000970 - Antineoplastic Agents C1892 - Chemopreventive Agent

16α-Hydroxyestrone

C18H22O3 (286.1569)

C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones The 16alpha-hydroxy derivative of estrone; a minor estrogen metabolite.

QUINOXALINE

C8H6N2 (130.0531)

4-Chlorocatechol

C6H5ClO2 (143.9978)

A chlorocatechol that is catechol substituted by a chloro group at position 4.

Proguanil

C11H16ClN5 (253.1094)

P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01B - Antimalarials > P01BB - Biguanides D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent C471 - Enzyme Inhibitor > C2153 - Dihydrofolate Reductase Inhibitor D007004 - Hypoglycemic Agents > D001645 - Biguanides D009676 - Noxae > D000963 - Antimetabolites

Uridine-5-diphosphate

C9H14N2O12P2 (404.0022)

COVID info from COVID-19 Disease Map, WikiPathways Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

4-Hydroxycyclophosphamide

C7H15Cl2N2O3P (276.0197)

A phosphorodiamide that consists of 2-amino-1,3,2-oxazaphosphinan-4-ol 2-oxide having two 2-chloroethyl groups attached to the exocyclic nitrogen. D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards

7alpha-Hydroxydehydroepiandrosterone

C19H28O3 (304.2038)

An androstanoid that is dehydroepiandrosterone carrying an additional hydroxy substituent at the 7alpha-position. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

SN38 glucuronide

C28H28N2O11 (568.1693)

pregnane

C21H36 (288.2817)

Dihydroxycarbazepine

C15H14N2O3 (270.1004)

3-Hydroxyquinine

C20H24N2O3 (340.1787)

3-Chlorophenyl piperazine

C10H13ClN2 (196.0767)

A N-arylpiperazine that is piperazine carrying a 3-chlorophenyl substituent at position 1. It is a metabolite of the antidepressant drug trazodone. D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists

Ticrynafen

C13H8Cl2O4S (329.952)

C - Cardiovascular system > C03 - Diuretics > C03C - High-ceiling diuretics > C03CC - Aryloxyacetic acid derivatives D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49184 - Loop Diuretic D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents C26170 - Protective Agent > C921 - Uricosuric Agent D045283 - Natriuretic Agents > D004232 - Diuretics Same as: D02386

Bufuralol

C16H23NO2 (261.1729)

C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists Bufuralol (Ro 3-4787) is a potent non-selective, orally active β-adrenoreceptor antagonist with partial agonist activity. Bufuralol hydrochloride is a CYP2D6 probe substrate[1][2][3][4].

Ethylene dibromide

C2H4Br2 (185.868)

A bromoalkane that is ethane carrying bromo substituents at positions 1 and 2. It is produced by marine algae.

Methyl tert-butyl ether

C5H12O (88.0888)

An ether having methyl and tert-butyl as the two alkyl components. D004785 - Environmental Pollutants > D000393 - Air Pollutants D009676 - Noxae > D002273 - Carcinogens

Butylate

C11H23NOS (217.15)

16α-hydroxyprogesterone

C21H30O3 (330.2195)

Galangal acetate

C13H14O4 (234.0892)

An acetate ester that is chavicol acetate substituted by an acetoxy group at position 1.

AAMU

C7H10N4O3 (198.0753)

Endoxifen

C25H27NO2 (373.2042)

4-Hydroxyretinoic acid

C20H28O3 (316.2038)

A retinoid that consists of all-trans-retinoic acid bearing a hydroxy substituent at position 4 on the cyclohexenyl ring. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

2-Hydroxycarbamazepine

C15H12N2O2 (252.0899)

2-Dechloroethylifosfamide

C5H12ClN2O2P (198.0325)

D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards

Dechloroethylcyclophosphamide

C5H12ClN2O2P (198.0325)

D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards

bromoacetaldehyde

C2H3BrO (121.9367)

N-Desmethyltamoxifen

C25H27NO (357.2093)

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

3-Hydroxycarbamazepine

C15H12N2O2 (252.0899)

alpha-Hydroxytamoxifen

C26H29NO2 (387.2198)

(R)-Methysticin

C15H14O5 (274.0841)

7-Ethoxyresorufin

C14H11NO3 (241.0739)