Subcellular Location: cytosolic aryl hydrocarbon receptor complex
Found 500 associated metabolites.
1 associated genes.
AHR
Arenobufagin
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].
5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one
5,6-Dehydrokawain is an aromatic ether and a member of 2-pyranones. Desmethoxyyangonin is a natural product found in Alpinia blepharocalyx, Alpinia rafflesiana, and other organisms with data available. See also: Piper methysticum root (part of). 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one is found in beverages. 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one is found in kava (Piper methysticum). FDA advises against use of kava in food due to potential risk of severe liver damag Found in kava (Piper methysticum). FDA advises against use of kava in food due to potential risk of severe liver damage Desmethoxyyangonin is one of the six major kavalactones found in the Piper methysticum (kava) plant; reversible inhibitor of MAO-B. Desmethoxyyangonin is one of the six major kavalactones found in the Piper methysticum (kava) plant; reversible inhibitor of MAO-B.
(R)-Kawain
Kawain is a member of 2-pyranones and an aromatic ether. Kavain is a natural product found in Piper methysticum, Alnus sieboldiana, and Piper majusculum with data available. See also: Piper methysticum root (part of). (R)-Kawain is found in beverages. (R)-Kawain is found in the roots of kava (Piper methysticum). FDA advises against use of kava in food due to potential risk of severe liver damage (2002). Found in the roots of kava (Piper methysticum). FDA advises against use of kava in food due to potential risk of severe liver damage (2002) D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D002491 - Central Nervous System Agents > D000927 - Anticonvulsants (+)-Kavain, a main kavalactone extracted from Piper methysticum, has anticonvulsive properties, attenuating vascular smooth muscle contraction through interactions with voltage-dependent Na+ and Ca2+ channels[1]. (+)-Kavain is shown to bind at the α4β2δ GABAA receptor and potentiate GABA efficacy[2]. (+)-Kavain is used as a treatment for inflammatory diseases, its anti-inflammatory action has been widely studied[4]. (+)-Kavain, a main kavalactone extracted from Piper methysticum, has anticonvulsive properties, attenuating vascular smooth muscle contraction through interactions with voltage-dependent Na+ and Ca2+ channels[1]. (+)-Kavain is shown to bind at the α4β2δ GABAA receptor and potentiate GABA efficacy[2]. (+)-Kavain is used as a treatment for inflammatory diseases, its anti-inflammatory action has been widely studied[4]. (+)-Kavain, a main kavalactone extracted from Piper methysticum, has anticonvulsive properties, attenuating vascular smooth muscle contraction through interactions with voltage-dependent Na+ and Ca2+ channels[1]. (+)-Kavain is shown to bind at the α4β2δ GABAA receptor and potentiate GABA efficacy[2]. (+)-Kavain is used as a treatment for inflammatory diseases, its anti-inflammatory action has been widely studied[4]. (+)-Kavain, a main kavalactone extracted from Piper methysticum, has anticonvulsive properties, attenuating vascular smooth muscle contraction through interactions with voltage-dependent Na+ and Ca2+ channels[1]. (+)-Kavain is shown to bind at the α4β2δ GABAA receptor and potentiate GABA efficacy[2]. (+)-Kavain is used as a treatment for inflammatory diseases, its anti-inflammatory action has been widely studied[4]. (+)-Kavain, a main kavalactone extracted from Piper methysticum, has anticonvulsive properties, attenuating vascular smooth muscle contraction through interactions with voltage-dependent Na+ and Ca2+ channels[1]. (+)-Kavain is shown to bind at the α4β2δ GABAA receptor and potentiate GABA efficacy[2]. (+)-Kavain is used as a treatment for inflammatory diseases, its anti-inflammatory action has been widely studied[4]. (+)-Kavain, a main kavalactone extracted from Piper methysticum, has anticonvulsive properties, attenuating vascular smooth muscle contraction through interactions with voltage-dependent Na+ and Ca2+ channels[1]. (+)-Kavain is shown to bind at the α4β2δ GABAA receptor and potentiate GABA efficacy[2]. (+)-Kavain is used as a treatment for inflammatory diseases, its anti-inflammatory action has been widely studied[4]. Kavain is a class of kavalactone isolated from Piper methysticum, which has anxiolytic properties in animals and humans. Kavain positively modulated γ-Aminobutyric acid type A (GABAA) receptor[1]. Kavain is a class of kavalactone isolated from Piper methysticum, which has anxiolytic properties in animals and humans. Kavain positively modulated γ-Aminobutyric acid type A (GABAA) receptor[1]. Kavain is a class of kavalactone isolated from Piper methysticum, which has anxiolytic properties in animals and humans. Kavain positively modulated γ-Aminobutyric acid type A (GABAA) receptor[1].
Jatrorrhizine
Jatrorrhizine is an alkaloid.
Isopimpinellin
Isopimpinellin is a member of psoralens. Isopimpinellin is a natural product found in Zanthoxylum mayu, Zanthoxylum ovalifolium, and other organisms with data available. Isopimpinellin is found in angelica. Isopimpinellin is present in the seeds of Pastinaca sativa (parsnip) Isopimpinellin belongs to the family of Furanocoumarins. These are polycyclic aromatic compounds containing a furan ring fused to a coumarin moeity. See also: Angelica keiskei top (part of). Present in the seeds of Pastinaca sativa (parsnip). Isopimpinellin is found in many foods, some of which are carrot, anise, celery stalks, and fennel. Isopimpinellin is found in angelica. Isopimpinellin is present in the seeds of Pastinaca sativa (parsnip D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins Isopimpinellin, an orally active compound isolated from Glomerella cingulata. Isopimpinellin blocks DNA adduct formation and skin tumor initiation by 7,12-dimethylbenz[a]anthracene. Isopimpinellin possesses anti-leishmania effect[1]. Isopimpinellin, an orally active compound isolated from Glomerella cingulata. Isopimpinellin blocks DNA adduct formation and skin tumor initiation by 7,12-dimethylbenz[a]anthracene. Isopimpinellin possesses anti-leishmania effect[1].
Sudan_I
C.i. solvent yellow 14 appears as dark reddish-yellow leaflets or orange powder. Slight odor. (NTP, 1992) Sudan I is a monoazo compound. It has a role as a dye. It is functionally related to a 2-naphthol. D009676 - Noxae > D002273 - Carcinogens D004396 - Coloring Agents CONFIDENCE standard compound; INTERNAL_ID 5651
Bergamottin
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.
alpha-Allocryptopine
Alpha-allocryptopine, also known as alpha-fagarine or beta-homochelidonine, is a member of the class of compounds known as protopine alkaloids. Protopine alkaloids are alkaloids with a structure based on a tricyclic protopine formed by oxidative ring fission of protoberberine N-metho salts. Alpha-allocryptopine is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Alpha-allocryptopine can be found in barley, which makes alpha-allocryptopine a potential biomarker for the consumption of this food product. Allocryptopine is a dibenzazecine alkaloid, an organic heterotetracyclic compound, a tertiary amino compound, a cyclic ketone, a cyclic acetal and an aromatic ether. Allocryptopine is a natural product found in Zanthoxylum beecheyanum, Berberis integerrima, and other organisms with data available. See also: Sanguinaria canadensis root (part of). KEIO_ID A137; [MS2] KO008812 KEIO_ID A137; [MS3] KO008813 KEIO_ID A137 Allocryptopine, a derivative of tetrahydropalmatine, is extracted from Macleaya cordata (Thunb.) Pers. Papaveraceae. Allocryptopine has antiarrhythmic effects and potently blocks human ether-a-go-go related gene (hERG) current[1][2]. Allocryptopine, a derivative of tetrahydropalmatine, is extracted from Macleaya cordata (Thunb.) Pers. Papaveraceae. Allocryptopine has antiarrhythmic effects and potently blocks human ether-a-go-go related gene (hERG) current[1][2].
Aurantio-obtusin
Aurantio-obtusin is a trihydroxyanthraquinone that is 1,3,7-trihydroxy-9,10-anthraquinone which is by methoxy groups at positions 2 and 8, and by a methyl group at position 6. Aurantio-obtusin is a natural product found in Senna obtusifolia and Senna tora with data available. Aurantio-obtusin is an anthraquinone isolated from Semen Cassiae, with anti-Inflammatory, anti-oxidative, anti-coagulating and anti-hypertension activities[1][2][3]. Aurantio-obtusin relaxes systemic arteries through endothelial PI3K/AKT/eNOS-dependent signaling pathway in rats, thus acts as a new potential vasodilator[2]. Aurantio-obtusin inhibits allergic responses in IgE-mediated mast cells and anaphylactic models and is potential for treatment for allergy-related diseases[3]. Aurantio-obtusin is an anthraquinone isolated from Semen Cassiae, with anti-Inflammatory, anti-oxidative, anti-coagulating and anti-hypertension activities[1][2][3]. Aurantio-obtusin relaxes systemic arteries through endothelial PI3K/AKT/eNOS-dependent signaling pathway in rats, thus acts as a new potential vasodilator[2]. Aurantio-obtusin inhibits allergic responses in IgE-mediated mast cells and anaphylactic models and is potential for treatment for allergy-related diseases[3].
Liquiritigenin
Liquiritigenin is a dihydroxyflavanone compound having the two hydroxy substituents at the 4- and 7-positions. Isolated from the root of Glycyrrhizae uralensis, it is a selective agonist for oestrogen receptor beta. It has a role as a hormone agonist and a plant metabolite. 5-deoxyflavanone is a solid. This compound belongs to the flavanones. These are compounds containing a flavan-3-one moiety, whose structure is characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3. MF101 is a novel estrogen receptor beta (ERβ) selective agonist and unlike currently available hormone therapies, does not activate the estrogen receptor alpha (ERα), known to be implicated in tumor formation. MF101 is an oral drug designed for the treatment of hot flashes and night sweats in peri-menopausal and menopausal women. Liquiritigenin is a natural product found in Dracaena draco, Pterocarpus marsupium, and other organisms with data available. See also: Glycyrrhiza Glabra (part of); Glycyrrhiza uralensis Root (part of); Pterocarpus marsupium wood (part of). Isolated from Glycyrrhiza, Medicago, Myroxylon, Cicer and all Leguminosae subspecies Several glycosides, particularly the rutinoside and neohesperidoside, are important in influencing citrus fruit flavour [DFC]. Liquiritigenin is found in many foods, some of which are sorrel, roselle, pepper (c. annuum), and black crowberry. Liquiritigenin is found in alfalfa. Liquiritigenin is isolated from Glycyrrhiza, Medicago, Myroxylon, Cicer, and all Leguminosae species. Several glycosides, particularly rutinoside and neohesperidoside, are important in influencing citrus fruit flavour. A dihydroxyflavanone compound having the two hydroxy substituents at the 4- and 7-positions. Isolated from the root of Glycyrrhizae uralensis, it is a selective agonist for oestrogen receptor beta. Liquiritigenin, a flavanone isolated from Glycyrrhiza uralensis, is a highly selective estrogen receptor β (ERβ) agonist with an EC50 of 36.5 nM for activation of the ERE tk-Luc. Liquiritigenin, a flavanone isolated from Glycyrrhiza uralensis, is a highly selective estrogen receptor β (ERβ) agonist with an EC50 of 36.5 nM for activation of the ERE tk-Luc.
Vicine
Vicine is a glycoside. Vicine is a natural product found in Momordica charantia, Vicia faba, and Vicia narbonensis with data available. Isolated from Vicia faba and other legumes. Vicine is found in bitter gourd, pulses, and broad bean. Vicine is found in bitter gourd. Vicine is isolated from Vicia faba and other legumes. Vicine, an alkaloid glycoside found mainly in fava beans, is toxic in individuals and may cause haemolytic anaemia[1]. Vicine, an alkaloid glycoside found mainly in fava beans, is toxic in individuals and may cause haemolytic anaemia[1].
Dihydrosanguinarine
Dihydrosanguinarine is a benzophenanthridine alkaloid obtained by selective hydrogenation of the 13,14-position of sanguinarine. It has a role as a metabolite and an antifungal agent. It derives from a hydride of a sanguinarine. Dihydrosanguinarine is a natural product found in Sarcocapnos baetica, Sarcocapnos saetabensis, and other organisms with data available. A benzophenanthridine alkaloid obtained by selective hydrogenation of the 13,14-position of sanguinarine. Dihydrosanguinarine is a natural compound isolated from the leaves of Macleaya microcarpa; has antifungal and anticancer activity. IC50 value: Target: in vitro: Dihydrosanguinarine showed much less cytotoxicity than sanguinarine: at the highest concentration tested (20 microM) and 24h exposure, dihydrosanguinarine decreased viability only to 52\\% [1]. Dihydrosanguinarine showed the highest antifungal activity against B. cinerea Pers, with 95.16\\% mycelial growth inhibition at 50 μg/ml [2]. dihydrosanguinarine showed the most potent leishmanicidal activities (IC(50) value: 0.014 microg/ml, respectively) [4]. in vivo: Repeated dosing of DHSG for 90 days at up to 500 ppm in the diet (i.e. approximately 58 mg/kg/day) showed no evidence of toxicity in contrast to results published in the literature [3]. Dihydrosanguinarine is a natural compound isolated from the leaves of Macleaya microcarpa; has antifungal and anticancer activity. IC50 value: Target: in vitro: Dihydrosanguinarine showed much less cytotoxicity than sanguinarine: at the highest concentration tested (20 microM) and 24h exposure, dihydrosanguinarine decreased viability only to 52\% [1]. Dihydrosanguinarine showed the highest antifungal activity against B. cinerea Pers, with 95.16\% mycelial growth inhibition at 50 μg/ml [2]. dihydrosanguinarine showed the most potent leishmanicidal activities (IC(50) value: 0.014 microg/ml, respectively) [4]. in vivo: Repeated dosing of DHSG for 90 days at up to 500 ppm in the diet (i.e. approximately 58 mg/kg/day) showed no evidence of toxicity in contrast to results published in the literature [3].
Yangonin
Yangonin is a member of 2-pyranones and an aromatic ether. Yangonin is a natural product found in Piper methysticum, Ranunculus silerifolius, and Piper majusculum with data available. See also: Piper methysticum root (part of). Yangonin is found in beverages. Yangonin is found in kava root (Piper methysticum). FDA advises against use of kava in food due to potential risk of severe liver damage (2002). Found in kava root (Piper methysticum). FDA advises against use of kava in food due to potential risk of severe liver damage (2002) Yangonin exhibits affinity for the human recombinant cannabinoid CB1 receptor with an IC50 and a Ki of 1.79 μM and 0.72 μM, respectively. Yangonin exhibits affinity for the human recombinant cannabinoid CB1 receptor with an IC50 and a Ki of 1.79 μM and 0.72 μM, respectively.
Columbamine
Columbamine is a berberine alkaloid and an organic heterotetracyclic compound. Columbamine is a natural product found in Thalictrum podocarpum, Berberis thunbergii, and other organisms with data available.
Dicentrine
Dicentrine is an aporphine alkaloid. Dicentrine is a natural product found in Cissampelos pareira, Stephania abyssinica, and other organisms with data available. Dicentrine is an anticancer compound isolated from Lindera, a species of flowering plants. Dicentrine is a natural product isolated from the plant Stephania epigaea Lo with antihypertensive effect. Dicentrine is an α1-adrenoceptor antagonist which has effective against human hyperplastic prostates[1].
Swertisin
Swertisin is a flavone C-glycoside that is 7-O-methylapigenin in which the hydrogen at position 6 has been replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite, an adenosine A1 receptor antagonist, an anti-inflammatory agent, an antioxidant and a hypoglycemic agent. It is a flavone C-glycoside, a monosaccharide derivative, a polyphenol, a monomethoxyflavone and a dihydroxyflavone. It is functionally related to an apigenin. Swertisin is a natural product found in Carex fraseriana, Gentiana orbicularis, and other organisms with data available. A flavone C-glycoside that is 7-O-methylapigenin in which the hydrogen at position 6 has been replaced by a beta-D-glucosyl residue. Swertisin, a C-glucosylflavone isolated from Iris tectorum, is known to have antidiabetic, anti-inflammatory and antioxidant effects. Swertisin is an adenosine A1 receptor antagonist[1][2].
Cirsilineol
Cirsilineol, also known as 4,5-dihydroxy-3,6,7-trimethoxy-flavone or anisomelin, is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, cirsilineol is considered to be a flavonoid lipid molecule. Cirsilineol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cirsilineol can be found in a number of food items such as common thyme, tarragon, common sage, and hyssop, which makes cirsilineol a potential biomarker for the consumption of these food products. Cirsilineol is a bioactive flavone isolated from Artemisia and from Teucrium gnaphalodes . Cirsilineol is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3 and hydroxy groups at positions 5 and 4 respectively. It has a role as a plant metabolite and an antineoplastic agent. It is a trimethoxyflavone and a dihydroxyflavone. It is functionally related to a flavone. Cirsilineol is a natural product found in Thymus herba-barona, Salvia tomentosa, and other organisms with data available. See also: Tangerine peel (part of).
(-)-3-Isothujone
(-)-3-Isothujone is found in alcoholic beverages. Ingredient of absinthe. Presence in food and beverages regulated by legislation.Thujone is a ketone and a monoterpene that occurs naturally in two diastereomeric forms: (-)-alpha-thujone and (+)-beta-thujone. It has a menthol odor. In addition to (-)-alpha-thujone and (+)-beta-thujone, there are their enantiomeric forms, (+)-alpha-thujone and (-)-beta-thujone. (Wikipedia (-)-alpha-thujone is the (1S,4R,5R)-stereoisomer of alpha-thujone. It is an enantiomer of a (+)-alpha-thujone. alpha-Thujone is a natural product found in Xylopia sericea, Rhododendron mucronulatum, and other organisms with data available. See also: Artemisia absinthium whole (part of). A thujane monoterpenoid that is thujane substituted by an oxo group at position 3. Ingredient of absinthe. Presence in food and beverages regulated by legislation α-Thujone is a monoterpene isolated from Thuja occidentalis essential oil with potent anti-tumor activities. α-Thujone is a reversible modulator of the GABA type A receptor and the IC50 for α-Thujone is 21 μM in suppressing the GABA-induced currents. α-Thujone induces ROS accumulation-dependent cytotoxicity, also induces cell apoptosis and autophagy. α-Thujone has antinociceptive, insecticidal, and anthelmintic activity, and easily penetrates the blood-brain barrier[1][2][3]. α-Thujone is a monoterpene isolated from Thuja occidentalis essential oil with potent anti-tumor activities. α-Thujone is a reversible modulator of the GABA type A receptor and the IC50 for α-Thujone is 21 μM in suppressing the GABA-induced currents. α-Thujone induces ROS accumulation-dependent cytotoxicity, also induces cell apoptosis and autophagy. α-Thujone has antinociceptive, insecticidal, and anthelmintic activity, and easily penetrates the blood-brain barrier[1][2][3]. α-Thujone is a monoterpene isolated from Thuja occidentalis essential oil with potent anti-tumor activities. α-Thujone is a reversible modulator of the GABA type A receptor and the IC50 for α-Thujone is 21 μM in suppressing the GABA-induced currents. α-Thujone induces ROS accumulation-dependent cytotoxicity, also induces cell apoptosis and autophagy. α-Thujone has antinociceptive, insecticidal, and anthelmintic activity, and easily penetrates the blood-brain barrier[1][2][3].
Convicine
Convicine is a glycoside. Convicine is a natural product found in Vicia faba and Vicia narbonensis with data available.
Khellin
D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents Khellin is a furochromone that can be isolated from Ammi visnuga L.. Khellin is an EGFR inhibitor with an IC50 of 0.15 μM. Khelline has anti-proliferative activity in vitro. Khellin has antispasmodic and coronary vasodilator effects[1][2]. Khellin is a furochromone that can be isolated from Ammi visnuga L.. Khellin is an EGFR inhibitor with an IC50 of 0.15 μM. Khelline has anti-proliferative activity in vitro. Khellin has antispasmodic and coronary vasodilator effects[1][2].
Coptisine
Coptisine is an alkaloid. It has a role as a metabolite. Coptisine is a natural product found in Fumaria capreolata, Fumaria muralis, and other organisms with data available. See also: Sanguinaria canadensis root (part of); Chelidonium majus flowering top (part of). A natural product found in Coptis japonica.
(+)-Fargesin
Fargesin is a lignan. Planinin is a natural product found in Piper mullesua and Magnolia coco with data available. Constituent of Artemisia absinthium (wormwood). (+)-Fargesin is found in alcoholic beverages and herbs and spices. (+)-Spinescin is found in herbs and spices. (+)-Spinescin is a constituent of sassafras root. Fargesin is a bioactive neolignan isolated from magnolia plants, with antihypertensive and anti-inflammatory effects[1][2][3]. Fargesin is a bioactive neolignan isolated from magnolia plants, with antihypertensive and anti-inflammatory effects[1][2][3].
Visnagin
D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins Visnagin, an antioxidant furanocoumarin derivative, possess anti-inflammatory and analgesic properties. Visnagin has substantial potential to prevent Cerulein induced acute pancreatitis (AP). Visnagin possess promising vasodilator effects in vascular smooth muscles[1][2]. Visnagin, an antioxidant furanocoumarin derivative, possess anti-inflammatory and analgesic properties. Visnagin has substantial potential to prevent Cerulein induced acute pancreatitis (AP). Visnagin possess promising vasodilator effects in vascular smooth muscles[1][2].
Pinostilbene
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].
Maclurin
Maclurin is a member of benzophenones. Maclurin is a natural product found in Garcinia multiflora, Garcinia assugu, and other organisms with data available. Maclurin is found in fruits. Extract from heartwood of Garcinia mangostana (mangosteen). Also from Morus alba (white mulberry D007155 - Immunologic Factors > D000373 - Agglutinins > D037121 - Plant Lectins D007155 - Immunologic Factors > D000373 - Agglutinins > D037102 - Lectins Macurin is a xanthone that can be isolated from Garcinia lancilimba[1]. Macurin is a xanthone that can be isolated from Garcinia lancilimba[1].
Secoisolariciresinol
Secoisolariciresinol, also known as knotolan or secoisolariciresinol, (r*,s*)-isomer, is a member of the class of compounds known as dibenzylbutanediol lignans. Dibenzylbutanediol lignans are lignan compounds containing a 2,3-dibenzylbutane-1,4-diol moiety. Secoisolariciresinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Secoisolariciresinol can be found in a number of food items such as grape, saskatoon berry, asparagus, and sweet potato, which makes secoisolariciresinol a potential biomarker for the consumption of these food products. Secoisolariciresinol can be found primarily in urine. Secoisolariciresinol is a lignan, a type of phenylpropanoid. It is present in the water extract of silver fir wood, where its content is more than 5 \\\\% . (-)-secoisolariciresinol is an enantiomer of secoisolariciresinol having (-)-(2R,3R)-configuration. It has a role as an antidepressant, a plant metabolite and a phytoestrogen. It is an enantiomer of a (+)-secoisolariciresinol. Secoisolariciresinol has been used in trials studying the prevention of Breast Cancer. Secoisolariciresinol is a natural product found in Fitzroya cupressoides, Crossosoma bigelovii, and other organisms with data available. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens Secoisolariciresinol is a lignan, a type of phenylpropanoids. Secoisolariciresinol is a lignan, a type of phenylpropanoids. Secoisolariciresinol is a lignan, a type of phenylpropanoids.
Cirsimaritin
Cirsimaritin, also known as 4,5-dihydroxy-6,7-dimethoxyflavone or scrophulein, is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, cirsimaritin is considered to be a flavonoid lipid molecule. Cirsimaritin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cirsimaritin can be found in a number of food items such as italian oregano, lemon verbena, winter savory, and rosemary, which makes cirsimaritin a potential biomarker for the consumption of these food products.
1,7-dimethylurate
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).
Diethyl phthalic acid
Diethyl phthalic acid, also known as diethyl phthalate, 1,2-diethyl phthalic acid or 1,2-benzenedicarboxylic acid diethyl ester, is classified as a member of the benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Diethyl phthalic acid is considered to be practically insoluble (in water) and basic. This substance is commonly used to make plastics more flexible. Products in which it is found include toothbrushes, automobile parts, tools, toys, and food packaging. Diethyl phthalic acid can be released fairly easily from these products, as it is not part of the chain of chemicals (polymers) that makes up the plastic. Diethyl phthalic acid is also used in cosmetics, insecticides, and aspirin. Phthalate esters can cause reproductive and developmental toxicity. (L1900, A2883) It is a non-carcinogenic (not listed by IARC) potentially toxic compound. (ChemoSummarizer) CONFIDENCE standard compound; EAWAG_UCHEM_ID 3672 Same as: D03804
Diflufenican
CONFIDENCE standard compound; INTERNAL_ID 594; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5369; ORIGINAL_PRECURSOR_SCAN_NO 5368 CONFIDENCE standard compound; INTERNAL_ID 594; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5367; ORIGINAL_PRECURSOR_SCAN_NO 5365 CONFIDENCE standard compound; INTERNAL_ID 594; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5374; ORIGINAL_PRECURSOR_SCAN_NO 5371 CONFIDENCE standard compound; INTERNAL_ID 594; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5368; ORIGINAL_PRECURSOR_SCAN_NO 5365 CONFIDENCE standard compound; INTERNAL_ID 594; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5376; ORIGINAL_PRECURSOR_SCAN_NO 5375 CONFIDENCE standard compound; INTERNAL_ID 594; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5337; ORIGINAL_PRECURSOR_SCAN_NO 5333 CONFIDENCE standard compound; INTERNAL_ID 4010 CONFIDENCE standard compound; INTERNAL_ID 2315 CONFIDENCE standard compound; INTERNAL_ID 8384
Fenpropimorph
Fenpropimorph (CAS: 67564-91-4) belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Fenpropimorph is possibly neutral. Fenpropimorph is an agricultural fungicide used against powdery mildews on sugar beets, beans, and leek. Agricultural fungicide used against powdery mildews on sugar beet, beans and leeks CONFIDENCE standard compound; INTERNAL_ID 8406 CONFIDENCE standard compound; INTERNAL_ID 2573 D016573 - Agrochemicals D010575 - Pesticides
Flusilazole
Flusilazole is an organosilicon compound that is dimethylsilane in which the hydrogens attached to the silicon are replaced by p-fluorophenyl groups and a hydrogen attached to one of the methyl groups is replaced by a 1H-1,2,4-triazol-1-yl group. It is a broad-sepctrum fungicide used to protect a variety of crops. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of monofluorobenzenes, a member of triazoles, an organosilicon compound, a conazole fungicide and a triazole fungicide. CONFIDENCE standard compound; INTERNAL_ID 555; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9550; ORIGINAL_PRECURSOR_SCAN_NO 9549 CONFIDENCE standard compound; INTERNAL_ID 555; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9630; ORIGINAL_PRECURSOR_SCAN_NO 9627 CONFIDENCE standard compound; INTERNAL_ID 555; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9444; ORIGINAL_PRECURSOR_SCAN_NO 9441 CONFIDENCE standard compound; INTERNAL_ID 555; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9499; ORIGINAL_PRECURSOR_SCAN_NO 9497 CONFIDENCE standard compound; INTERNAL_ID 555; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9537; ORIGINAL_PRECURSOR_SCAN_NO 9535 Highly potent broad-spectrum fungicide. Controls broad spectrum of diseases on economically important crops. Flusilazole is found in cereals and cereal products. Flusilazole is found in cereals and cereal products. Highly potent broad-spectrum fungicide. Controls broad spectrum of diseases on economically important crops. CONFIDENCE standard compound; INTERNAL_ID 4011 CONFIDENCE standard compound; INTERNAL_ID 2564 CONFIDENCE standard compound; INTERNAL_ID 8385 D016573 - Agrochemicals D010575 - Pesticides
Irgarol
CONFIDENCE standard compound; INTERNAL_ID 55; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8830; ORIGINAL_PRECURSOR_SCAN_NO 8829 CONFIDENCE standard compound; INTERNAL_ID 55; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8893; ORIGINAL_PRECURSOR_SCAN_NO 8891 CONFIDENCE standard compound; INTERNAL_ID 55; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8806; ORIGINAL_PRECURSOR_SCAN_NO 8802 CONFIDENCE standard compound; INTERNAL_ID 55; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8852; ORIGINAL_PRECURSOR_SCAN_NO 8850 CONFIDENCE standard compound; INTERNAL_ID 55; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8811; ORIGINAL_PRECURSOR_SCAN_NO 8810 CONFIDENCE standard compound; INTERNAL_ID 55; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8878; ORIGINAL_PRECURSOR_SCAN_NO 8875 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1011 CONFIDENCE standard compound; EAWAG_UCHEM_ID 302 CONFIDENCE standard compound; INTERNAL_ID 4008 CONFIDENCE standard compound; INTERNAL_ID 8798 CONFIDENCE standard compound; INTERNAL_ID 4034
Pyrimethanil
CONFIDENCE standard compound; INTERNAL_ID 405; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8499; ORIGINAL_PRECURSOR_SCAN_NO 8497 CONFIDENCE standard compound; INTERNAL_ID 405; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8493; ORIGINAL_PRECURSOR_SCAN_NO 8491 CONFIDENCE standard compound; INTERNAL_ID 405; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8504; ORIGINAL_PRECURSOR_SCAN_NO 8502 CONFIDENCE standard compound; INTERNAL_ID 405; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8481; ORIGINAL_PRECURSOR_SCAN_NO 8479 CONFIDENCE standard compound; INTERNAL_ID 405; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8459; ORIGINAL_PRECURSOR_SCAN_NO 8457 CONFIDENCE standard compound; INTERNAL_ID 405; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8532; ORIGINAL_PRECURSOR_SCAN_NO 8531 CONFIDENCE standard compound; EAWAG_UCHEM_ID 2712 Pyrimethanil is a fungicide used on grape vines. COVID info from PDB, Protein Data Bank Fungicide used on grape vines. Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Simazine
CONFIDENCE standard compound; INTERNAL_ID 858; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8025; ORIGINAL_PRECURSOR_SCAN_NO 8021 CONFIDENCE standard compound; INTERNAL_ID 858; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8027; ORIGINAL_PRECURSOR_SCAN_NO 8026 CONFIDENCE standard compound; INTERNAL_ID 858; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7974; ORIGINAL_PRECURSOR_SCAN_NO 7973 CONFIDENCE standard compound; INTERNAL_ID 858; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8043; ORIGINAL_PRECURSOR_SCAN_NO 8040 CONFIDENCE standard compound; INTERNAL_ID 858; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7976; ORIGINAL_PRECURSOR_SCAN_NO 7974 CONFIDENCE standard compound; INTERNAL_ID 858; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8014; ORIGINAL_PRECURSOR_SCAN_NO 8012 This spectrum was originally uploaded as desethylterbutylazine and corrected to simazine upon expert review; CONFIDENCE standard compound; INTERNAL_ID 4041 CONFIDENCE standard compound; EAWAG_UCHEM_ID 262 CONFIDENCE standard compound; INTERNAL_ID 4041 CONFIDENCE standard compound; INTERNAL_ID 8419 CONFIDENCE standard compound; INTERNAL_ID 3141 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
Terbutryn
CONFIDENCE standard compound; INTERNAL_ID 47; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8639; ORIGINAL_PRECURSOR_SCAN_NO 8638 CONFIDENCE standard compound; INTERNAL_ID 47; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8575; ORIGINAL_PRECURSOR_SCAN_NO 8573 CONFIDENCE standard compound; INTERNAL_ID 47; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8603; ORIGINAL_PRECURSOR_SCAN_NO 8600 CONFIDENCE standard compound; INTERNAL_ID 47; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8657; ORIGINAL_PRECURSOR_SCAN_NO 8652 CONFIDENCE standard compound; INTERNAL_ID 47; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8686; ORIGINAL_PRECURSOR_SCAN_NO 8681 CONFIDENCE standard compound; INTERNAL_ID 47; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8611; ORIGINAL_PRECURSOR_SCAN_NO 8609 CONFIDENCE standard compound; INTERNAL_ID 2863 CONFIDENCE standard compound; INTERNAL_ID 8794 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
Terbuthylazine
CONFIDENCE standard compound; INTERNAL_ID 991; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9075; ORIGINAL_PRECURSOR_SCAN_NO 9073 CONFIDENCE standard compound; INTERNAL_ID 991; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9016; ORIGINAL_PRECURSOR_SCAN_NO 9014 CONFIDENCE standard compound; INTERNAL_ID 991; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9020; ORIGINAL_PRECURSOR_SCAN_NO 9018 CONFIDENCE standard compound; INTERNAL_ID 991; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9092; ORIGINAL_PRECURSOR_SCAN_NO 9087 CONFIDENCE standard compound; INTERNAL_ID 991; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9043; ORIGINAL_PRECURSOR_SCAN_NO 9041 CONFIDENCE standard compound; INTERNAL_ID 991; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9038; ORIGINAL_PRECURSOR_SCAN_NO 9037 CONFIDENCE standard compound; INTERNAL_ID 3676 CONFIDENCE standard compound; INTERNAL_ID 8413 CONFIDENCE standard compound; INTERNAL_ID 4032 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
1-Methyluric acid
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
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].
Tryptophol
Tryptophol, also known as indole-3-ethanol, is an indolyl alcohol that is ethanol substituted by a 1H-indol-3-yl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite, an auxin and a plant metabolite. Tryptophol is a catabolite of tryptophan converted by the gut microbiota. After absorption through the intestinal epithelium, tryptophan catabolites enter the bloodstream and are later excreted in the urine (PMID:30120222). Tryptophol production was negatively associated with interferon-gamma production (IFNγ) which suggests that tryptophol has anti-inflammatory properties (PMID:27814509). Tryptophol has also been identified as the hypnotic agent in trypanosomal sleeping sickness, and because it is formed in vivo after ethanol or disulfiram treatment, it is also associated with the study of alcoholism (PMID:7241135). Indole-3-ethanol is a dietary indole present in cruciferous vegetables that has been shown to influence estradiol metabolism in humans and may provide a new chemopreventive approach to estrogen-dependent diseases. (PMID 2342128) Tryptophol. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=526-55-6 (retrieved 2024-06-29) (CAS RN: 526-55-6). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Tryptophol (Indole-3-ethanol) is an endogenous metabolite. Tryptophol (Indole-3-ethanol) is an endogenous metabolite.
3-Hydroxyphenylacetic acid
3-Hydroxyphenylacetic acid is a rutin metabolite and an antioxidant. It has a protective biological activity in human. It is a substrate of enzyme 4-hydroxyphenylacetate 3-monooxygenase [EC 1.14.13.3] in the pathway tyrosine metabolism (KEGG, PMID 155437). 3-Hydroxyphenylacetic acid is found to be associated with phenylketonuria, which is an inborn error of metabolism. It is also a marker of gut Clostridium species. Higher levels are associated with higher levels of Clostridia (PMID: 27123458). 3-Hydroxyphenylacetic acid can also be found in Klebsiella (PMID: 1851804). 3-Hydroxyphenylacetic acid is a rutin metabolite and an antioxidant. It has a protective biological activity in human. It is a substrate of enzyme 4-hydroxyphenylacetate 3-monooxygenase [EC 1.14.13.3] in the pathway tyrosine metabolism. (KEGG, PMID 155437) [HMDB] CONFIDENCE standard compound; INTERNAL_ID 156 CONFIDENCE standard compound; INTERNAL_ID 45 COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS 3-Hydroxyphenylacetic acid is an endogenous metabolite.
6-HYDROXYMELATONIN
A member of the class of tryptamines that is melatonin with a hydroxy group substituent at position 6. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D020011 - Protective Agents > D002316 - Cardiotonic Agents D002317 - Cardiovascular Agents 6-Hydroxymelatonin is a primary metabolic of Melatonin, which is metabolized by cytochrome P450 (CYP) 1A2.
Acetyl-N-formyl-5-methoxykynurenamine
Acetyl-N-formyl-5-methoxykynurenamine (AFMK) results from the oxidative cleavage of the pyrrole ring during melatonin oxidation by myeloperoxidase (MPO), a superoxide anion (O)-dependent reaction. AFMK is also expected to be formed from oxidation catalyzed by the unspecific enzyme indoleamine-2,3-dioxygenase (IDO), found in a variety of cell types including monocyte/macrophage lineages. MPO- and IDO-catalyzed melatonin oxidation has the requirement of O in common, a species formed in large amounts in inflammatory conditions. The non-enzymatic formation of AFMK can also be expected by its direct reaction with highly reactive oxygen species, such as hydroxyl radical and singlet oxygen. Thus, we assume that AFMK is a product formed in a route of melatonin metabolism, especially active in inflammation. As AFMK is biologically more active on leukocytes than melatonin, the metabolizing of melatonin to AFMK at inflammatory sites possibly plays a role in immunomodulation. AFMK is found in the CSF of patients with meningitis, and in some samples at a remarkably high concentration, with AFMK found in some patients exceeding the concentration of melatonin normally found in serum. (PMID: 16150112) [HMDB] Acetyl-N-formyl-5-methoxykynurenamine (AFMK) results from the oxidative cleavage of the pyrrole ring during melatonin oxidation by myeloperoxidase (MPO), a superoxide anion (O)-dependent reaction. AFMK is also expected to be formed from oxidation catalyzed by the unspecific enzyme indoleamine-2,3-dioxygenase (IDO), found in a variety of cell types including monocyte/macrophage lineages. MPO- and IDO-catalyzed melatonin oxidation has the requirement of O in common, a species formed in large amounts in inflammatory conditions. The non-enzymatic formation of AFMK can also be expected by its direct reaction with highly reactive oxygen species, such as hydroxyl radical and singlet oxygen. Thus, we assume that AFMK is a product formed in a route of melatonin metabolism, especially active in inflammation. As AFMK is biologically more active on leukocytes than melatonin, the metabolizing of melatonin to AFMK at inflammatory sites possibly plays a role in immunomodulation. AFMK is found in the CSF of patients with meningitis, and in some samples at a remarkably high concentration. AFMK was also found in some patients to exceed the concentration of melatonin normally found in serum (PMID: 16150112).
5-Methoxytryptamine
5-Methoxytryptamine, also known as mexamine or 5-MT, belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine. It is biosynthesized via the deacetylation of melatonin in the pineal gland. 5-MT acts as a full agonist at the 5-HT1, 5-HT2, 5-HT4, 5-HT6, and 5-HT7 receptors. 5-Methoxytryptamine exists in all living organisms, ranging from bacteria to humans. Its affinity for the 5-HT5A receptor is unknown. It has no affinity for the 5-HT3 receptor and is affinity for the 5-HT1E receptor is very weak in comparison to the other 5-HT1 receptors. 5-MT has been shown to occur naturally in the body in low levels. Serotonin derivative proposed as potentiator for hypnotics and sedatives. [HMDB] KEIO_ID M040
Dimethomorph
D000890 - Anti-Infective Agents > D000935 - Antifungal Agents CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1085 CONFIDENCE standard compound; EAWAG_UCHEM_ID 2944
S-Lactoylglutathione
S-Lactoylglutathione is a substrate of lactoylglutathione lyase [EC 4.4.1.5] in pyruvate metabolism (KEGG). Another enzyme, glyoxalase I, synthesizes this compound by converting methylglyoxal and reduced glutathione to S-lactoylglutathione. S-D-lactoylglutathione can be hydrolysed by thiolesterases to reduced glutathione and D-lactate but also converted to N-D-lactoylcysteinylglycine and N-D-lactoylcysteine by gamma-glutamyl transferase and dipeptidase (PMID: 8632674). S-lactoylglutathione has also been shown to modulate microtubule assembly (PMID: 690442). [HMDB]. S-Lactoylglutathione is found in many foods, some of which are blackcurrant, oat, pomegranate, and brussel sprouts. S-Lactoylglutathione is a substrate of lactoylglutathione lyase [EC 4.4.1.5] in pyruvate metabolism (KEGG). Another enzyme, glyoxalase I, synthesizes this compound by converting methylglyoxal and reduced glutathione to S-lactoylglutathione. S-D-lactoylglutathione can be hydrolysed by thiolesterases to reduced glutathione and D-lactate but also converted to N-D-lactoylcysteinylglycine and N-D-lactoylcysteine by gamma-glutamyl transferase and dipeptidase (PMID: 8632674). S-lactoylglutathione has also been shown to modulate microtubule assembly (PMID: 690442). Acquisition and generation of the data is financially supported in part by CREST/JST. D000970 - Antineoplastic Agents KEIO_ID L016; [MS3] KO009026 KEIO_ID L016; [MS2] KO009024 KEIO_ID L016
2,4-Dihydroxybenzophenone
CONFIDENCE standard compound; INTERNAL_ID 1342; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4541; ORIGINAL_PRECURSOR_SCAN_NO 4540 CONFIDENCE standard compound; INTERNAL_ID 1342; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4551; ORIGINAL_PRECURSOR_SCAN_NO 4547 CONFIDENCE standard compound; INTERNAL_ID 1342; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4529; ORIGINAL_PRECURSOR_SCAN_NO 4528 CONFIDENCE standard compound; INTERNAL_ID 1342; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4560; ORIGINAL_PRECURSOR_SCAN_NO 4559 CONFIDENCE standard compound; INTERNAL_ID 1342; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4583; ORIGINAL_PRECURSOR_SCAN_NO 4581 CONFIDENCE standard compound; INTERNAL_ID 1342; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4585; ORIGINAL_PRECURSOR_SCAN_NO 4582 ORIGINAL_PRECURSOR_SCAN_NO 4528; CONFIDENCE standard compound; INTERNAL_ID 1342; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4529 CONFIDENCE standard compound; INTERNAL_ID 8332
Bufotenin
A hallucinogenic serotonin analog found in frog or toad skins, mushrooms, higher plants, and mammals, especially in the brains, plasma, and urine of schizophrenics. Bufotenin has been used as a tool in CNS studies and misused as a psychedelic. Bufotenin (5-OH-DMT), is a tryptamine related to the neurotransmitter serotonin. It is an alkaloid found in the skin of some species of toads; in mushrooms, higher plants, and mammals. Bufotenin is a chemical constituent in the venom and eggs of several species of toads belonging to the Bufo genus, but most notably in the Colorado River toad (Bufo alvarius) as it is the only toad species in which bufotenin is present in large enough quantities for a psychoactive effect. Extracts of toad venom, containing bufotenin and other bioactive compounds, have been used in some traditional medicines (probably derived from Bufo gargarizans), which has been used medicinally for centuries in China. Bufotenin is a constituent of the seeds of Anadenanthera colubrina and Anadenanthera peregrina trees. Anadenanthera seeds have been used as an ingredient in psychedelic snuff preparations by indigenous cultures of the Caribbean, Central and South America. D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D006213 - Hallucinogens D009676 - Noxae > D011042 - Poisons > D014688 - Venoms
Urocanic acid
Urocanic acid (CAS: 104-98-3) is a breakdown (deamination) product of histidine. In the liver, urocanic acid is an intermediate in the conversion of histidine to glutamic acid, whereas, in the epidermis, it accumulates and may be both a UV protectant and an immunoregulator. Urocanic acid (UA) exists as a trans isomer (t-UA, approximately 30 mg/cm2) in the uppermost layer of the skin (stratum corneum). t-UA is formed as the cells of the second layer of the skin become metabolically inactive. During this process, proteins and membranes degrade, histidine is released, and histidase (histidine ammonia lyase) catalyzes the deamination of histidine to form t-UA. t-UA accumulates in the epidermis until removal by either the monthly skin renewal cycle or sweat. Upon absorption of UV light, the naturally occurring t-UA isomerizes to its cis form, c-UA. Because DNA lesions (e.g., pyrimidine dimers) in the lower epidermis can result from UV-B absorption, initial research proposed that t-UA acted as a natural sunscreen absorbing UV-B in the stratum corneum before the damaging rays could penetrate into lower epidermal zones. Researchers have found that c-UA also suppresses contact hypersensitivity and delayed hypersensitivity, reduces the Langerhans cell count in the epidermis, prolongs skin-graft survival time, and affects natural killer cell activity. (E)-Urocanic acid is found in mushrooms. It has been isolated from Coprinus atramentarius (common ink cap) and Phallus impudicus (common stinkhorn). Trans-urocanic acid, also known as 4-imidazoleacrylic acid or urocanate, belongs to imidazolyl carboxylic acids and derivatives class of compounds. Those are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring. Trans-urocanic acid is soluble (in water) and a weakly acidic compound (based on its pKa). Trans-urocanic acid can be found in mung bean, which makes trans-urocanic acid a potential biomarker for the consumption of this food product. Trans-urocanic acid can be found primarily in most biofluids, including sweat, feces, blood, and urine, as well as in human liver and skin tissues. Trans-urocanic acid exists in all living organisms, ranging from bacteria to humans. In humans, trans-urocanic acid is involved in the histidine metabolism. Trans-urocanic acid is also involved in a couple of metabolic disorders, which include ammonia recycling and histidinemia. Urocanic acid, produced in the upper layers of mammalian skin, is a major absorber of ultraviolet radiation (UVR). Urocanic acid, produced in the upper layers of mammalian skin, is a major absorber of ultraviolet radiation (UVR).
N-Acetyltryptophan
N-Acetyl-L-tryptophan or N-Acetyltryptophan, belongs to the class of organic compounds known as N-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-Acetyltryptophan can also be classified as an alpha amino acid or a derivatized alpha amino acid. Technically, N-Acetyltryptophan is a biologically available N-terminal capped form of the proteinogenic alpha amino acid L-tryptophan. N-acetyl amino acids can be produced either via direct synthesis of specific N-acetyltransferases or via the proteolytic degradation of N-acetylated proteins by specific hydrolases. N-terminal acetylation of proteins is a widespread and highly conserved process in eukaryotes that is involved in protection and stability of proteins (PMID: 16465618). About 85\\\\\% of all human proteins and 68\\\\\% of all yeast proteins are acetylated at their N-terminus (PMID: 21750686). Several proteins from prokaryotes and archaea are also modified by N-terminal acetylation. The majority of eukaryotic N-terminal-acetylation reactions occur through N-acetyltransferase enzymes or NAT’s (PMID: 30054468). These enzymes consist of three main oligomeric complexes NatA, NatB, and NatC, which are composed of at least a unique catalytic subunit and one unique ribosomal anchor. The substrate specificities of different NAT enzymes are mainly determined by the identities of the first two N-terminal residues of the target protein. The human NatA complex co-translationally acetylates N-termini that bear a small amino acid (A, S, T, C, and occasionally V and G) (PMID: 30054468). NatA also exists in a monomeric state and can post-translationally acetylate acidic N-termini residues (D-, E-). NatB and NatC acetylate N-terminal methionine with further specificity determined by the identity of the second amino acid. N-acetylated amino acids, such as N-acetyltryptophan can be released by an N-acylpeptide hydrolase from peptides generated by proteolytic degradation (PMID: 16465618). In addition to the NAT enzymes and protein-based acetylation, N-acetylation of free tryptophan can also occur. Many N-acetylamino acids, including N-acetyltryptophan are classified as uremic toxins if present in high abundance in the serum or plasma (PMID: 26317986; PMID: 20613759). Uremic toxins are a diverse group of endogenously produced molecules that, if not properly cleared or eliminated by the kidneys, can cause kidney damage, cardiovascular disease and neurological deficits (PMID: 18287557). N-Acetyltryptophan has also been used as a protein stabilizer. It prevents protein molecules from oxidative degradation by scavenging oxygen dissolved in protein solutions (PMID: 21903216 ). N-Acetyltryptophan has been identified as a catabolite of tryptophan generated by the gut microbiota. After absorption through the intestinal epithelium, tryptophan catabolites enter the bloodstream and are later excreted in the urine (PMID: 28916042). N-Acetyltryptophan is an inhibitor of cytochrome c release and an antagonist of the neurokinin 1 receptor (NK-1R). These inhibitory effects are thought have a useful role in neuroprotection. For instance, in mouse models of amyotrophic lateral sclerosis (ALS) the administration of N-Acetyltryptophan has been shown delay disease onset, extend survival, and ameliorate deterioration in motor performance ALS transgenic mice (PMID: 25986728). N-acetyltryptophan has been shown to significantly reduce blood-brain barrier permeability and improve functional outcome in rat models of traumatic brain injury (PMID: 29256408). N-Acetyltryptophan has also been shown to have a role in preventing hepatic ischemia-reperfusion injury. This is thought to occur through de-activation of the RIP2/caspase/IL-1beta signaling pathway (PMID: 31184936). D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors Ac-DL-Trp-OH is an endogenous metabolite. Ac-DL-Trp-OH is an endogenous metabolite. N-Acetyl-L-tryptophan is an endogenous metabolite.
Nitrazepam
Nitrazepam is only found in individuals that have used or taken this drug. It is a benzodiazepine derivative used as an anticonvulsant and hypnotic.Nitrazepam belongs to a group of medicines called benzodiazepines. It acts on benzodiazepine receptors in the brain which are associated with the GABA receptors causing an enhanced binding of GABA (gamma amino butyric acid) to GABAA receptors. GABA is a major inhibitory neurotransmitter in the brain, involved in inducing sleepiness, muscular relaxation and control of anxiety and fits, and slows down the central nervous system. The anticonvulsant properties of nitrazepam and other benzodiazepines may be in part or entirely due to binding to voltage-dependent sodium channels rather than benzodiazepine receptors. Sustained repetitive firing seems to be limited by benzodiazepines effect of slowing recovery of sodium channels from inactivation. 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 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 C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants CONFIDENCE standard compound; EAWAG_UCHEM_ID 3683
Oxymorphone
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
Tris(2-butoxyethyl) phosphate
CONFIDENCE standard compound; INTERNAL_ID 610; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10134; ORIGINAL_PRECURSOR_SCAN_NO 10129 CONFIDENCE standard compound; INTERNAL_ID 610; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10034; ORIGINAL_PRECURSOR_SCAN_NO 10029 CONFIDENCE standard compound; INTERNAL_ID 610; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10135; ORIGINAL_PRECURSOR_SCAN_NO 10134 CONFIDENCE standard compound; INTERNAL_ID 610; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10156; ORIGINAL_PRECURSOR_SCAN_NO 10155 CONFIDENCE standard compound; INTERNAL_ID 610; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10080; ORIGINAL_PRECURSOR_SCAN_NO 10079 CONFIDENCE standard compound; INTERNAL_ID 610; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10078; ORIGINAL_PRECURSOR_SCAN_NO 10077 CONFIDENCE standard compound; INTERNAL_ID 2467 CONFIDENCE standard compound; INTERNAL_ID 8244 CONFIDENCE standard compound; INTERNAL_ID 8806
Metsulfuron-methyl
CONFIDENCE standard compound; EAWAG_UCHEM_ID 128
Rimsulfuron
CONFIDENCE standard compound; EAWAG_UCHEM_ID 130 EAWAG_UCHEM_ID 130; CONFIDENCE standard compound
4-Hydroxyphenylpyruvic acid
3-(4-hydroxy-phenyl)pyruvic acid, also known as 4-hydroxy a-oxobenzenepropanoate or 3-(p-hydroxyphenyl)-2-oxopropanoate, belongs to phenylpyruvic acid derivatives class of compounds. Those are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. 3-(4-hydroxy-phenyl)pyruvic acid is slightly soluble (in water) and a moderately acidic compound (based on its pKa). 3-(4-hydroxy-phenyl)pyruvic acid can be synthesized from pyruvic acid. 3-(4-hydroxy-phenyl)pyruvic acid can also be synthesized into 4-hydroxyphenylpyruvic acid oxime. 3-(4-hydroxy-phenyl)pyruvic acid can be found in a number of food items such as garden onion (variety), rose hip, sourdough, and horseradish tree, which makes 3-(4-hydroxy-phenyl)pyruvic acid a potential biomarker for the consumption of these food products. 3-(4-hydroxy-phenyl)pyruvic acid can be found primarily in blood and urine, as well as in human prostate tissue. 3-(4-hydroxy-phenyl)pyruvic acid exists in all eukaryotes, ranging from yeast to humans. In humans, 3-(4-hydroxy-phenyl)pyruvic acid is involved in few metabolic pathways, which include disulfiram action pathway, phenylalanine and tyrosine metabolism, and tyrosine metabolism. 3-(4-hydroxy-phenyl)pyruvic acid is also involved in several metabolic disorders, some of which include tyrosinemia type I, phenylketonuria, tyrosinemia, transient, of the newborn, and alkaptonuria. Moreover, 3-(4-hydroxy-phenyl)pyruvic acid is found to be associated with hawkinsinuria and phenylketonuria. 4-Hydroxyphenylpyruvic acid (4-HPPA) is a keto acid that is involved in the tyrosine catabolism pathway. It is a product of the enzyme (R)-4-hydroxyphenyllactate dehydrogenase (EC 1.1.1.222) and is formed during tyrosine metabolism. The conversion from tyrosine to 4-HPPA is catalyzed by tyrosine aminotransferase. Additionally, 4-HPPA can be converted to homogentisic acid which is one of the precursors to ochronotic pigment. The enzyme 4-hydroxyphenylpyruvic acid dioxygenase (HPD) catalyzes the reaction that converts 4-hydroxyphenylpyruvic acid to homogentisic acid. A deficiency in the catalytic activity of HPD is known to lead to tyrosinemia type III, an autosomal recessive disorder characterized by elevated levels of blood tyrosine and massive excretion of tyrosine derivatives into urine. It has been shown that hawkinsinuria, an autosomal dominant disorder characterized by the excretion of hawkinsin, may also be a result of HPD deficiency (PMID: 11073718). Moreover, 4-hydroxyphenylpyruvic acid is also found to be associated in phenylketonuria, which is also an inborn error of metabolism. There are two isomers of HPPA, specifically 4HPPA and 3HPPA, of which 4HPPA is the most common. 4-HPPA has been found to be a microbial metabolite in Escherichia (ECMDB). KEIO_ID H007 4-Hydroxyphenylpyruvic acid is an intermediate in the metabolism of the amino acid phenylalanine. 4-Hydroxyphenylpyruvic acid is an intermediate in the metabolism of the amino acid phenylalanine.
Cyclamic acid
Cyclamic acid is an artificial sweetening agent, usually employed as Na or Ca salt (cyclamate). Use suspended in some countries, including USA, because of possible weak carcinogenic activity (disputed). Cyclamic acid is a permitted in EU at levels of 250-1600 ppm in food products.Cyclamic acid is a compound with formula C6H11NHSO2OH D000074385 - Food Ingredients > D005503 - Food Additives D010592 - Pharmaceutic Aids > D005421 - Flavoring Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 2813
2,4,5-Trichlorophenoxyacetic acid
CONFIDENCE standard compound; INTERNAL_ID 325; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5072; ORIGINAL_PRECURSOR_SCAN_NO 5067 CONFIDENCE standard compound; INTERNAL_ID 325; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5010; ORIGINAL_PRECURSOR_SCAN_NO 5009 CONFIDENCE standard compound; INTERNAL_ID 325; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4998; ORIGINAL_PRECURSOR_SCAN_NO 4994 CONFIDENCE standard compound; INTERNAL_ID 325; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4994; ORIGINAL_PRECURSOR_SCAN_NO 4991 CONFIDENCE standard compound; INTERNAL_ID 325; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4980; ORIGINAL_PRECURSOR_SCAN_NO 4977 CONFIDENCE standard compound; INTERNAL_ID 325; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4981; ORIGINAL_PRECURSOR_SCAN_NO 4979 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals KEIO_ID T113
(±)-2-(1-Methylpropyl)-4,6-dinitrophenol
CONFIDENCE standard compound; INTERNAL_ID 838; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5273; ORIGINAL_PRECURSOR_SCAN_NO 5272 CONFIDENCE standard compound; INTERNAL_ID 838; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5303; ORIGINAL_PRECURSOR_SCAN_NO 5302 CONFIDENCE standard compound; INTERNAL_ID 838; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5259; ORIGINAL_PRECURSOR_SCAN_NO 5256 CONFIDENCE standard compound; INTERNAL_ID 838; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4695; ORIGINAL_PRECURSOR_SCAN_NO 4691 CONFIDENCE standard compound; INTERNAL_ID 838; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4674; ORIGINAL_PRECURSOR_SCAN_NO 4673 CONFIDENCE standard compound; INTERNAL_ID 838; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5235; ORIGINAL_PRECURSOR_SCAN_NO 5234 D010575 - Pesticides > D005659 - Fungicides, Industrial > D004140 - Dinitrophenols CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8186 CONFIDENCE standard compound; EAWAG_UCHEM_ID 257 CONFIDENCE standard compound; INTERNAL_ID 2330 D010575 - Pesticides > D007306 - Insecticides D010575 - Pesticides > D006540 - Herbicides Acaricide and weed kille D016573 - Agrochemicals
Ioxynil
CONFIDENCE standard compound; INTERNAL_ID 696; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4634; ORIGINAL_PRECURSOR_SCAN_NO 4633 CONFIDENCE standard compound; INTERNAL_ID 696; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4614; ORIGINAL_PRECURSOR_SCAN_NO 4611 CONFIDENCE standard compound; INTERNAL_ID 696; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4621; ORIGINAL_PRECURSOR_SCAN_NO 4618 CONFIDENCE standard compound; INTERNAL_ID 696; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4593; ORIGINAL_PRECURSOR_SCAN_NO 4590 CONFIDENCE standard compound; INTERNAL_ID 696; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4618; ORIGINAL_PRECURSOR_SCAN_NO 4615 CONFIDENCE standard compound; INTERNAL_ID 696; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4633; ORIGINAL_PRECURSOR_SCAN_NO 4631
mecoprop-p
D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals CONFIDENCE standard compound; EAWAG_UCHEM_ID 308
Zoxazolamine
D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant C26170 - Protective Agent > C921 - Uricosuric Agent D002491 - Central Nervous System Agents
Chlorzoxazone
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
Astemizole
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].
Azatadine
Antihistamines such as azatadine appear to compete with histamine for histamine H1- receptor sites on effector cells. The antihistamines antagonize those pharmacological effects of histamine which are mediated through activation of H1- receptor sites and thereby reduce the intensity of allergic reactions and tissue injury response involving histamine release. R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist
Brompheniramine
Brompheniramine (also known as Bromfed, Bromfenex, and Dimetane) is an antihistamine drug of the propylamine class. It is commonly available over the counter and is indicated for the treatment of the symptoms of the common cold and allergic rhinitis, such as runny nose, itchy eyes, watery eyes, and sneezing. It is a first-generation antihistamine; Brompheniramine (also known as Bromfed, Bromfenex, and Dimetane) is an antihistamine drug of the propylamine class. It is commonly available over the counter and is indicated for the treatment of the symptoms of the common cold and allergic rhinitis, such as runny nose, itchy eyes, watery eyes, and sneezing. It is a first-generation antihistamine. -- Wikipedia; Histamine H1 antagonist used in treatment of allergies, rhinitis, and urticaria. [HMDB] Brompheniramine (also known as Bromfed, Bromfenex, and Dimetane) is an antihistamine drug of the propylamine class. It is commonly available over the counter and is indicated for the treatment of the symptoms of the common cold and allergic rhinitis, such as runny nose, itchy eyes, watery eyes, and sneezing. It is a first-generation antihistamine; Brompheniramine (also known as Bromfed, Bromfenex, and Dimetane) is an antihistamine drug of the propylamine class. It is commonly available over the counter and is indicated for the treatment of the symptoms of the common cold and allergic rhinitis, such as runny nose, itchy eyes, watery eyes, and sneezing. It is a first-generation antihistamine. -- Wikipedia; Histamine H1 antagonist used in treatment of allergies, rhinitis, and urticaria. R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AB - Substituted alkylamines D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D018926 - Anti-Allergic Agents
Dobutamine
Dobutamine is only found in individuals that have used or taken this drug. It is a beta-2 agonist catecholamine that has cardiac stimulant action without evoking vasoconstriction or tachycardia. It is proposed as a cardiotonic after myocardial infarction or open heart surgery. [PubChem]Dobutamine directly stimulates beta-1 receptors of the heart to increase myocardial contractility and stroke volume, resulting in increased cardiac output. C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CA - Adrenergic and dopaminergic agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists C78274 - Agent Affecting Cardiovascular System > C78322 - Cardiotonic Agent D020011 - Protective Agents > D002316 - Cardiotonic Agents D002317 - Cardiovascular Agents KEIO_ID D185; [MS2] KO008933 KEIO_ID D185
Azocene
CONFIDENCE standard compound; INTERNAL_ID 741; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9290; ORIGINAL_PRECURSOR_SCAN_NO 9289 CONFIDENCE standard compound; INTERNAL_ID 741; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9319; ORIGINAL_PRECURSOR_SCAN_NO 9317 INTERNAL_ID 8442; CONFIDENCE standard compound CONFIDENCE standard compound; INTERNAL_ID 8442 CONFIDENCE standard compound; INTERNAL_ID 2582 D016573 - Agrochemicals D010575 - Pesticides
Terfenadine
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].
Ekalux
C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
nalorphine
V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AB - Antidotes 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 D002491 - Central Nervous System Agents > D009292 - Narcotic Antagonists
4-Chlorophenoxyacetic acid
CONFIDENCE standard compound; INTERNAL_ID 1191; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3757; ORIGINAL_PRECURSOR_SCAN_NO 3752 CONFIDENCE standard compound; INTERNAL_ID 1191; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3829; ORIGINAL_PRECURSOR_SCAN_NO 3825 CONFIDENCE standard compound; INTERNAL_ID 1191; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4159; ORIGINAL_PRECURSOR_SCAN_NO 4154 CONFIDENCE standard compound; INTERNAL_ID 1191; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3737; ORIGINAL_PRECURSOR_SCAN_NO 3736 CONFIDENCE standard compound; INTERNAL_ID 1191; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4074; ORIGINAL_PRECURSOR_SCAN_NO 4072 CONFIDENCE standard compound; INTERNAL_ID 1191; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4080; ORIGINAL_PRECURSOR_SCAN_NO 4076 KEIO_ID C151
Nilutamide
Nilutamide is an antineoplastic hormonal agent primarily used in the treatment of prostate cancer. Nilutamide is a pure, nonsteroidal anti-androgen with affinity for androgen receptors (but not for progestogen, estrogen, or glucocorticoid receptors). Consequently, Nilutamide blocks the action of androgens of adrenal and testicular origin that stimulate the growth of normal and malignant prostatic tissue. Prostate cancer is mostly androgen-dependent and can be treated with surgical or chemical castration. To date, antiandrogen monotherapy has not consistently been shown to be equivalent to castration. CONFIDENCE standard compound; INTERNAL_ID 279; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4399; ORIGINAL_PRECURSOR_SCAN_NO 4395 CONFIDENCE standard compound; INTERNAL_ID 279; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4426; ORIGINAL_PRECURSOR_SCAN_NO 4421 CONFIDENCE standard compound; INTERNAL_ID 279; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4395; ORIGINAL_PRECURSOR_SCAN_NO 4393 CONFIDENCE standard compound; INTERNAL_ID 279; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4406; ORIGINAL_PRECURSOR_SCAN_NO 4401 CONFIDENCE standard compound; INTERNAL_ID 279; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4403; ORIGINAL_PRECURSOR_SCAN_NO 4401 CONFIDENCE standard compound; INTERNAL_ID 279; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4490; ORIGINAL_PRECURSOR_SCAN_NO 4487 L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02B - Hormone antagonists and related agents > L02BB - Anti-androgens D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D000726 - Androgen Antagonists C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C146993 - Androgen Receptor Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C242 - Anti-Androgen D000970 - Antineoplastic Agents
Diethylhexyl adipate
Diethylhexyl adipate (DEHA) is an indirect food additive arising from contact with polymers and adhesives. DEHA is a plasticizer. DEHA is an ester of 2-ethylhexanol and adipic acid. Its chemical formula is C22H42O4. Indirect food additive arising from contact with polymers and adhesives
Chlorpyrifos-methyl
C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor CONFIDENCE standard compound; EAWAG_UCHEM_ID 2951
(R)-Myclobutanil
CONFIDENCE standard compound; INTERNAL_ID 705; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9239; ORIGINAL_PRECURSOR_SCAN_NO 9237 CONFIDENCE standard compound; INTERNAL_ID 705; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9258; ORIGINAL_PRECURSOR_SCAN_NO 9257 CONFIDENCE standard compound; INTERNAL_ID 705; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9204; ORIGINAL_PRECURSOR_SCAN_NO 9201 CONFIDENCE standard compound; INTERNAL_ID 705; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9323; ORIGINAL_PRECURSOR_SCAN_NO 9321 CONFIDENCE standard compound; INTERNAL_ID 705; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9296; ORIGINAL_PRECURSOR_SCAN_NO 9295 CONFIDENCE standard compound; INTERNAL_ID 705; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9303; ORIGINAL_PRECURSOR_SCAN_NO 9300 CONFIDENCE standard compound; INTERNAL_ID 8383 CONFIDENCE standard compound; INTERNAL_ID 2563 D016573 - Agrochemicals D010575 - Pesticides
Propazine
CONFIDENCE standard compound; INTERNAL_ID 842; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8960; ORIGINAL_PRECURSOR_SCAN_NO 8958 INTERNAL_ID 842; 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 8960; ORIGINAL_PRECURSOR_SCAN_NO 8958 CONFIDENCE standard compound; INTERNAL_ID 842; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9098; ORIGINAL_PRECURSOR_SCAN_NO 9096 CONFIDENCE standard compound; INTERNAL_ID 842; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8923; ORIGINAL_PRECURSOR_SCAN_NO 8922 CONFIDENCE standard compound; INTERNAL_ID 842; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8943; ORIGINAL_PRECURSOR_SCAN_NO 8941 CONFIDENCE standard compound; INTERNAL_ID 842; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9124; ORIGINAL_PRECURSOR_SCAN_NO 9123 CONFIDENCE standard compound; INTERNAL_ID 842; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8882; ORIGINAL_PRECURSOR_SCAN_NO 8880 CONFIDENCE standard compound; EAWAG_UCHEM_ID 2741 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
o-Aminoazotoluene
COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D004396 - Coloring Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 1221; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9258; ORIGINAL_PRECURSOR_SCAN_NO 9257 CONFIDENCE standard compound; INTERNAL_ID 1221; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9761; ORIGINAL_PRECURSOR_SCAN_NO 9760 CONFIDENCE standard compound; INTERNAL_ID 1221; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9293; ORIGINAL_PRECURSOR_SCAN_NO 9292 CONFIDENCE standard compound; INTERNAL_ID 1221; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9314; ORIGINAL_PRECURSOR_SCAN_NO 9312 CONFIDENCE standard compound; INTERNAL_ID 1221; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9340; ORIGINAL_PRECURSOR_SCAN_NO 9339 CONFIDENCE standard compound; INTERNAL_ID 1221; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9313; ORIGINAL_PRECURSOR_SCAN_NO 9312
Hexythiazox
Tetraconazole
CONFIDENCE standard compound; INTERNAL_ID 1352; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9343; ORIGINAL_PRECURSOR_SCAN_NO 9342 CONFIDENCE standard compound; INTERNAL_ID 1352; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9319; ORIGINAL_PRECURSOR_SCAN_NO 9317 CONFIDENCE standard compound; INTERNAL_ID 1352; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9334; ORIGINAL_PRECURSOR_SCAN_NO 9331 CONFIDENCE standard compound; INTERNAL_ID 1352; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9370; ORIGINAL_PRECURSOR_SCAN_NO 9366 CONFIDENCE standard compound; INTERNAL_ID 1352; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9361; ORIGINAL_PRECURSOR_SCAN_NO 9360 CONFIDENCE standard compound; INTERNAL_ID 1352; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9358; ORIGINAL_PRECURSOR_SCAN_NO 9356 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3723 D016573 - Agrochemicals D010575 - Pesticides
Procymidone
CONFIDENCE standard compound; EAWAG_UCHEM_ID 3102 CONFIDENCE standard compound; INTERNAL_ID 8485 D016573 - Agrochemicals D010575 - Pesticides
Flumioxazin
Flumioxazin is a herbicide used on soybeans, peanuts, orchard fruits and other crop Herbicide used on soybeans, peanuts, orchard fruits and other crops CONFIDENCE standard compound; EAWAG_UCHEM_ID 3167 CONFIDENCE standard compound; INTERNAL_ID 2631 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
Tripelennamine
Tripelennamine is only found in individuals that have used or taken this drug. It is a histamine H1 antagonist with low sedative action but frequent gastrointestinal irritation. It is used to treat asthma; HAY fever; urticaria; and rhinitis; and also in veterinary applications. Tripelennamine is administered by various routes, including topically. [PubChem]Tripelennamine binds to the histamine H1 receptor. This blocks the action of endogenous histamine, which subsequently leads to temporary relief of the negative symptoms brought on by histamine. D - Dermatologicals > D04 - Antipruritics, incl. antihistamines, anesthetics, etc. > D04A - Antipruritics, incl. antihistamines, anesthetics, etc. > D04AA - Antihistamines for topical use R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AC - Substituted ethylene diamines D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D018926 - Anti-Allergic Agents
Tolclofos-methyl
CONFIDENCE standard compound; INTERNAL_ID 461; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9291; ORIGINAL_PRECURSOR_SCAN_NO 9287 CONFIDENCE standard compound; INTERNAL_ID 461; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9271; ORIGINAL_PRECURSOR_SCAN_NO 9267 CONFIDENCE standard compound; INTERNAL_ID 461; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9337; ORIGINAL_PRECURSOR_SCAN_NO 9333 CONFIDENCE standard compound; INTERNAL_ID 461; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9322; ORIGINAL_PRECURSOR_SCAN_NO 9318 CONFIDENCE standard compound; INTERNAL_ID 461; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9241; ORIGINAL_PRECURSOR_SCAN_NO 9237
Dantron
Danthron is an orange crystalline powder. Almost odorless and tasteless. (NTP, 1992) Chrysazin is a dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 8. It has a role as an apoptosis inducer and a plant metabolite. Withdrawn from the Canadian, US, and UK markets in 1998 due to genotoxicity. Danthron is a natural product found in Didemnum albopunctatum, Asphodelus tenuifolius, and other organisms with data available. Danthron is a reddish, synthetic anthraquinone derivative. Danthron has been widely used as a laxative, but is no longer used to treat constipation and is currently used as an antioxidant in synthetic lubricants, in the synthesis of experimental antitumor agents, as a fungicide and as an intermediate for making dyes. This substance is a suspected mutagen and is reasonably anticipated to be a human carcinogen based on evidence of carcinogenicity in experimental animals. (NCI05) A - Alimentary tract and metabolism > A06 - Drugs for constipation > A06A - Drugs for constipation > A06AB - Contact laxatives A dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 8. Dantron is found in green vegetables. Dantron occurs in roots of Rheum palmatum (Turkey rhubarb Occurs in roots of Rheum palmatum (Turkey rhubarb). Dantron is found in green vegetables. D005765 - Gastrointestinal Agents > D002400 - Cathartics D009676 - Noxae > D009153 - Mutagens [Raw Data] CB120_Laxapur_neg_20eV_000028.txt [Raw Data] CB120_Laxapur_neg_40eV_000028.txt [Raw Data] CB120_Laxapur_neg_30eV_000028.txt [Raw Data] CB120_Laxapur_neg_10eV_000028.txt [Raw Data] CB120_Laxapur_neg_50eV_000028.txt Danthron is a natural product extracted from the traditional Chinese medicine Salvia miltiorrhiza Bunge. Danthron functions in regulating glucose and lipid metabolism by activating AMPK. Danthron is a natural product extracted from the traditional Chinese medicine Salvia miltiorrhiza Bunge. Danthron functions in regulating glucose and lipid metabolism by activating AMPK. Danthron is a natural product extracted from the traditional Chinese medicine Salvia miltiorrhiza Bunge. Danthron functions in regulating glucose and lipid metabolism by activating AMPK.
Indole-3-carboxylic acid
Indole-3-carboxylic acid, also known as 3-carboxyindole or 3-indolecarboxylate, belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Naphthylmethylindoles: Any compound containing a 1H-indol-3-yl-(1-naphthyl)methane structure with substitution at the nitrogen atom of the indole ring by an alkyl, haloalkyl, alkenyl, cycloalkylmethyl, cycloalkylethyl, 1-(N-methyl-2-piperidinyl)methyl, or 2-(4-morpholinyl)ethyl group whether or not further substituted in the indole ring to any extent and whether or not substituted in the naphthyl ring to any extent. One example given is JWH-250. Outside of the human body, indole-3-carboxylic acid has been detected, but not quantified in several different foods, such as brassicas, broccoli, pulses, common beets, and barley. This could make indole-3-carboxylic acid a potential biomarker for the consumption of these foods. Notice the pentyl group substituted onto the nitrogen atom of the indole ring. Note that this definition encompasses only those compounds that have OH groups attached to both the phenyl and the cyclohexyl rings, and so does not include compounds such as O-1871 which lacks the cyclohexyl OH group, or compounds such as JWH-337 or JWH-344 which lack the phenolic OH group. Present in plants, e.g. apple (Pyrus malus), garden pea (Pisum sativum) and brassicas Indole-3-carboxylic acid is a normal urinary indolic tryptophan metabolite and has been found elevated in patients with liver diseases[1][2]. Indole-3-carboxylic acid is a normal urinary indolic tryptophan metabolite and has been found elevated in patients with liver diseases[1][2].
Dichlorophen
CONFIDENCE standard compound; INTERNAL_ID 1137; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5088; ORIGINAL_PRECURSOR_SCAN_NO 5083 CONFIDENCE standard compound; INTERNAL_ID 1137; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5049; ORIGINAL_PRECURSOR_SCAN_NO 5048 CONFIDENCE standard compound; INTERNAL_ID 1137; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5109; ORIGINAL_PRECURSOR_SCAN_NO 5106 CONFIDENCE standard compound; INTERNAL_ID 1137; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5084; ORIGINAL_PRECURSOR_SCAN_NO 5079 CONFIDENCE standard compound; INTERNAL_ID 1137; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5069; ORIGINAL_PRECURSOR_SCAN_NO 5064 CONFIDENCE standard compound; INTERNAL_ID 1137; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5046; ORIGINAL_PRECURSOR_SCAN_NO 5041 P - Antiparasitic products, insecticides and repellents > P02 - Anthelmintics > P02D - Anticestodals D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent D000890 - Anti-Infective Agents > D000935 - Antifungal Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3648 CONFIDENCE standard compound; INTERNAL_ID 2375
Fenthion
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
Methidathion
C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor CONFIDENCE standard compound; EAWAG_UCHEM_ID 3096 D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
OXADIXYL
CONFIDENCE standard compound; EAWAG_UCHEM_ID 3100 CONFIDENCE standard compound; INTERNAL_ID 525; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7509; ORIGINAL_PRECURSOR_SCAN_NO 7506 CONFIDENCE standard compound; INTERNAL_ID 525; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7589; ORIGINAL_PRECURSOR_SCAN_NO 7585 CONFIDENCE standard compound; INTERNAL_ID 525; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7575; ORIGINAL_PRECURSOR_SCAN_NO 7571 CONFIDENCE standard compound; INTERNAL_ID 525; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7572; ORIGINAL_PRECURSOR_SCAN_NO 7568 CONFIDENCE standard compound; INTERNAL_ID 525; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7583; ORIGINAL_PRECURSOR_SCAN_NO 7581 CONFIDENCE standard compound; INTERNAL_ID 525; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7621; ORIGINAL_PRECURSOR_SCAN_NO 7618
Oxybutynin
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.
pramoxine
D - Dermatologicals > D04 - Antipruritics, incl. antihistamines, anesthetics, etc. > D04A - Antipruritics, incl. antihistamines, anesthetics, etc. > D04AB - Anesthetics for topical use C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AD - Local anesthetics D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 3273
Propyzamide
CONFIDENCE standard compound; INTERNAL_ID 1234; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4824; ORIGINAL_PRECURSOR_SCAN_NO 4823 CONFIDENCE standard compound; INTERNAL_ID 1234; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4820; ORIGINAL_PRECURSOR_SCAN_NO 4819 CONFIDENCE standard compound; INTERNAL_ID 1234; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9401; ORIGINAL_PRECURSOR_SCAN_NO 9399 CONFIDENCE standard compound; INTERNAL_ID 1234; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4852; ORIGINAL_PRECURSOR_SCAN_NO 4849 CONFIDENCE standard compound; INTERNAL_ID 1234; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9371; ORIGINAL_PRECURSOR_SCAN_NO 9366 CONFIDENCE standard compound; INTERNAL_ID 1234; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4851; ORIGINAL_PRECURSOR_SCAN_NO 4850 CONFIDENCE standard compound; INTERNAL_ID 1234; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4792; ORIGINAL_PRECURSOR_SCAN_NO 4790 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3175 CONFIDENCE standard compound; INTERNAL_ID 2321 CONFIDENCE standard compound; INTERNAL_ID 8467
Triflusulfuron-methyl
Ronilan
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D000726 - Androgen Antagonists CONFIDENCE standard compound; EAWAG_UCHEM_ID 3119 D016573 - Agrochemicals D010575 - Pesticides
19(S)-HETE
19(S)-HETE is an intermediate in Arachidonic acid metabolism. 19(S)-HETE is converted from Arachidonic acid via the enzyme CYP2U and Unspecific. Monooxygenase. (EC:1.14.14.1). 19(S)-HETE is an intermediate in Arachidonic acid metabolism. 19(S)-HETE is converted from Arachidonic acid via the enzyme CYP2U and Unspecific
Coumesterol
Cumoesterol (or coumestrol), a coumestan isoflavone, has estrogenic properties (phytoestrogens are compounds structurally and functionally similar to 17-estradiol) and is an isoflavonoid phytoalexin produced by soybeans, a low molecular weight antimicrobial compound that is synthesized de novo and accumulates in plants after exposure to microorganisms (i.e.: phytoalexin induction and accumulation in soybean cotyledon tissue is observed with four species of Aspergillus: A. sojae, A. oryzae, A. niger, and A. flavus) (PMID: 10888516). Coumestrol is a naturally occurring plant coumarin that displays high affinity for the hormone-binding site of the human estrogen receptor (hER), for which it serves as a potent non-steroidal agonist. Coumestrol emits intense blue fluorescence when bound to this protein, making it ideally suited for use as a cytological stain to detect ER in fixed and intact cells. Such observations illustrate the potential for using coumestrol to investigate real-time effects of a variety of physiological stimuli on the subcellular distribution of hER in living cells (PMID: 8315272). Coumestrol is a member of the class of coumestans that is coumestan with hydroxy substituents at positions 3 and 9. It has a role as an anti-inflammatory agent, an antioxidant and a plant metabolite. It is a member of coumestans, a delta-lactone and a polyphenol. It is functionally related to a coumestan. Coumestrol is a natural product found in Campylotropis hirtella, Melilotus messanensis, and other organisms with data available. A daidzein derivative occurring naturally in forage crops which has some estrogenic activity. See also: Medicago sativa whole (part of). Isolated from Medicago subspecies, Glycine max (soybean), Pisum sativum (pea), Spinacia oleracea (spinach), Brassica oleracea (cabbage), Dolichos biflorus (papadi), Melilotus alba (white melilot), Phaseolus subspecies (inc. lima beans, pinto beans) and Vigna unguiculata (all Leguminosae). Potential nutriceutical D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens A member of the class of coumestans that is coumestan with hydroxy substituents at positions 3 and 9. Coumestrol, a phytoestrogen present in soybean products, exhibits activities against cancers, neurological disorders, and autoimmune diseases. It suppresses proliferation of ES2 cells with an IC50 of 50 μM. Coumestrol, a phytoestrogen present in soybean products, exhibits activities against cancers, neurological disorders, and autoimmune diseases. It suppresses proliferation of ES2 cells with an IC50 of 50 μM.
Aflatoxin M1
D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins D009676 - Noxae > D011042 - Poisons > D000348 - Aflatoxins
Tetrahydrocorticosterone
Tetrahydrocorticosterone belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Thus, tetrahydrocorticosterone is considered to be a steroid lipid molecule. Tetrahydrocorticosterone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Tetrahydrocorticosterone is one of the major urinary metabolites from corticosterone. Premenopausal patients with early breast cancer excrete subnormal amounts of tetrahydrocorticosterone as compared with the normal subjects of corresponding ages (PMID: 1133844). D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
12,13-DiHOME
12,13-DHOME (CAS: 263399-35-5), also known as 12,13-dihydroxy-9-octadecenoic acid or 12,13-DiHOME, is the epoxide hydrolase metabolite of the leukotoxin 12,13-EpOME. 12,13-EpOME acts as a protoxin, with the corresponding epoxide hydrolase 12,13-DHOME specifically exerting toxicity. Both the EpOME and the DHOME are shown to have neutrophil chemotactic activity. 12,13-DHOME suppress the neutrophil respiratory burst by a mechanism distinct from that of respiratory burst inhibitors such as cyclosporin H or lipoxin A4, which inhibit multiple aspects of neutrophil activation. 12,13-DHOME is a derivative of the linoleic acid diol that has been reported to be toxic in human tissue preparations. 12,13-DHOME is a naturally occurring proliferator-activated receptor (PPAR) gamma2 ligand, which stimulates adipocytes and inhibits osteoblast differentiation (PMID: 17435320, 12021203, 12127265). 12,13-DHOME is the epoxide hydrolase metabolite of the leukotoxin12,13-EpOME. 12,13-EpOMEs act as a protoxin, with the corresponding epoxide hydrolase 12,13-DiHOME specifically exerting toxicity. Both the EpOME and the DiHOME are shown to have neutrophil chemotactic activity. 12,13-DiHOME suppress the neutrophil respiratory burst by a mechanism distinct from that of respiratory burst inhibitors such as cyclosporin H or lipoxin A4,which inhibit multiple aspects of neutrophil activation. 12,13-DHOME is a derivative of linoleic acid diol that have been reported to be toxic in humans tissue preparations. 12,13-DHOME is a naturally occurring proliferator-activated receptor (PPAR) gamma2 ligand, which stimulates adipocytes and inhibits osteoblast differentiation. (PMID: 17435320, 12021203, 12127265) [HMDB]
Adrenic acid
Adrenic acid, also known as 7,10,13,16-docosatetraenoic acid or adrenate, is a member of the class of compounds known as very long-chain fatty acids. Very long-chain fatty acids are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Adrenic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Adrenic acid can be found in blood and in human myelin tissue. Within the cell, adrenic acid is primarily located in the cytoplasm, in the membrane (predicted from logP), and in the peroxisome. It can also be found in the extracellular space. In humans, adrenic acid is involved in alpha-linolenic acid and linoleic acid metabolism. Docosatetraenoic acid designates any straight chain 22:4 fatty acid. In particular, all-cis-7,10,13,16-docosatetraenoic acid is an ω-6 fatty acid with the trivial name adrenic acid (AdA). This is a naturally occurring polyunsaturated fatty acid formed through a 2-carbon chain elongation of arachidonic acid. It is one of the most abundant fatty acids in the early human brain. This unsaturated fatty acid is also metabolized by cells into biologically active products, such as dihomoprostaglandins and dihomo-epoxyeicosatrienoic acids (dihomo-EETs) (Wikipedia). Adrenic acid, which is a prostacyclin inhibitor, appears to be a potential prothrombotic agent (PMID: 1642692). Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692) [HMDB]
Docosatrienoate (22:3n3)
Docosatrienoic acid, also known as docosatrienoate, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Docosatrienoic acid is a very hydrophobic molecule, is practically insoluble (in water), and is relatively neutral. Application of docosatrienoic acid was shown to dose-dependently decrease the peak K+ current amplitude and accelerate the potassium activation and inactivation kinetics at all membrane potentials.
2-Naphthol
2-Naphthol is a colorless crystalline solid and an isomer of 1-naphthol, differing by the location of the hydroxyl group on naphthalene. The naphthols are naphthalene homologues of phenol, with the hydroxyl group being more reactive than in the phenols. 2-Naphthol has several different uses including dyes, pigments, fats, oils, insecticides, pharmaceuticals, perfumes, antiseptics, synthesis of fungicides, and antioxidants for rubber. Detection of 2-Naphthol in urine usually results from long-term persistent exposure to pesticides such as chlorpyrifos, but also due to exposure to naphthalene in older types of mothballs, fires that produce polyaromatic hydrocarbons (PAHs), and tobacco smoke. CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4804; ORIGINAL_PRECURSOR_SCAN_NO 4799 CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8253; ORIGINAL_PRECURSOR_SCAN_NO 8251 CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4807; ORIGINAL_PRECURSOR_SCAN_NO 4806 CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4717; ORIGINAL_PRECURSOR_SCAN_NO 4715 CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8227; ORIGINAL_PRECURSOR_SCAN_NO 8225 CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8267; ORIGINAL_PRECURSOR_SCAN_NO 8265 CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4779; ORIGINAL_PRECURSOR_SCAN_NO 4777 ORIGINAL_ACQUISITION_NO 8267; CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_PRECURSOR_SCAN_NO 8265 CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8261; ORIGINAL_PRECURSOR_SCAN_NO 8259 ORIGINAL_PRECURSOR_SCAN_NO 4731; CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4732 CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4732; ORIGINAL_PRECURSOR_SCAN_NO 4731 CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8211; ORIGINAL_PRECURSOR_SCAN_NO 8209 CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8287; ORIGINAL_PRECURSOR_SCAN_NO 8285 CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4771; ORIGINAL_PRECURSOR_SCAN_NO 4767 C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent Trace constituent of essential oils 2-Naphthol is a metabolite of naphthalene, catalyzed by cytochrome P450 (CYP) isozymes (CYP 1A1, CYP 1A2, CYP 2A1, CYP 2E1 and CYP 2F2).
Dioxybenzone
C1892 - Chemopreventive Agent > C851 - Sunscreen Same as: D03853
3,3'-Dichlorobenzidine
CONFIDENCE standard compound; INTERNAL_ID 2424 CONFIDENCE standard compound; INTERNAL_ID 49 D009676 - Noxae > D002273 - Carcinogens
7-Hydroxyflavone
[Raw Data] CB049_7-Hydroxyflavone_pos_10eV_CB000023.txt [Raw Data] CB049_7-Hydroxyflavone_pos_30eV_CB000023.txt [Raw Data] CB049_7-Hydroxyflavone_pos_50eV_CB000023.txt [Raw Data] CB049_7-Hydroxyflavone_pos_20eV_CB000023.txt [Raw Data] CB049_7-Hydroxyflavone_pos_40eV_CB000023.txt [Raw Data] CB049_7-Hydroxyflavone_neg_20eV_000015.txt [Raw Data] CB049_7-Hydroxyflavone_neg_10eV_000015.txt [Raw Data] CB049_7-Hydroxyflavone_neg_40eV_000015.txt [Raw Data] CB049_7-Hydroxyflavone_neg_30eV_000015.txt [Raw Data] CB049_7-Hydroxyflavone_neg_50eV_000015.txt 7-Hydroxyflavone is a flavonoid isolated from Clerodendrum phlomidis, with anti-inflammatory activity. 7-Hydroxyflavone protects renal cells from nicotine (NIC)-associated cytotoxicity via the ERK/Nrf2/HO-1 pathway[1][2]. 7-Hydroxyflavone is a flavonoid isolated from Clerodendrum phlomidis, with anti-inflammatory activity. 7-Hydroxyflavone protects renal cells from nicotine (NIC)-associated cytotoxicity via the ERK/Nrf2/HO-1 pathway[1][2]. 7-Hydroxyflavone is a flavonoid isolated from Clerodendrum phlomidis, with anti-inflammatory activity. 7-Hydroxyflavone protects renal cells from nicotine (NIC)-associated cytotoxicity via the ERK/Nrf2/HO-1 pathway[1][2].
Uridine diphosphate glucuronic acid
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.
Dihomo-alpha-linolenic acid
Dihomolinolenic acid, also known as 11,14,17-eicosatrienoic acid or (11z,14z,17z)-eicosa-11,14,17-trienoic acid, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, dihomolinolenic acid is considered to be a fatty acid lipid molecule. Dihomolinolenic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Dihomolinolenic acid can be found in evening primrose, which makes dihomolinolenic acid a potential biomarker for the consumption of this food product. Dihomolinolenic acid can be found primarily in blood and feces. Dihomo-alpha-linolenic acid, also known as 11,14,17-eicosatrienoic acid, is a rare polyunsaturated fatty acid of the omega-3 series. In normal humans, it represents less than 0.25\\% of serum phospholipid fatty acids. However, it is one of the most active essential fatty acids when assayed for the inhibition of fatty acid elongation/desaturation reactions which convert dietary C-18 fatty acids to C-20 eicosanoid precursors. (http://www.caymanchem.com)
2-Aminobenzimidazole
CONFIDENCE standard compound; INTERNAL_ID 1067; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2161; ORIGINAL_PRECURSOR_SCAN_NO 2159 CONFIDENCE standard compound; INTERNAL_ID 1067; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2163; ORIGINAL_PRECURSOR_SCAN_NO 2161 CONFIDENCE standard compound; INTERNAL_ID 1067; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4547; ORIGINAL_PRECURSOR_SCAN_NO 4545 CONFIDENCE standard compound; INTERNAL_ID 1067; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4569; ORIGINAL_PRECURSOR_SCAN_NO 4568 CONFIDENCE standard compound; INTERNAL_ID 1067; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4534; ORIGINAL_PRECURSOR_SCAN_NO 4533 CONFIDENCE standard compound; INTERNAL_ID 1067; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2155; ORIGINAL_PRECURSOR_SCAN_NO 2153 CONFIDENCE standard compound; INTERNAL_ID 1067; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4517; ORIGINAL_PRECURSOR_SCAN_NO 4515 CONFIDENCE standard compound; INTERNAL_ID 1067; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4544; ORIGINAL_PRECURSOR_SCAN_NO 4543 CONFIDENCE standard compound; INTERNAL_ID 1067; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4549; ORIGINAL_PRECURSOR_SCAN_NO 4547 CONFIDENCE standard compound; INTERNAL_ID 1067; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2165; ORIGINAL_PRECURSOR_SCAN_NO 2163 CONFIDENCE standard compound; EAWAG_UCHEM_ID 138 CONFIDENCE standard compound; INTERNAL_ID 2003 CONFIDENCE standard compound; INTERNAL_ID 4008 KEIO_ID A042
4-Methoxybenzaldehyde
4-Methoxybenzaldehyde, also known as 4-anisaldehyde or p-formylanisole, belongs to the class of organic compounds known as benzoyl derivatives, with the chemical formula CH3OC6H4CHO. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). Anisaldehyde is prepared commercially by oxidation of 4-methoxytoluene (p-cresyl methyl ether) using manganese dioxide to convert a methyl group to the aldehyde group. 4-Methoxybenzaldehyde is a sweet, almond, and anise tasting compound. 4-Methoxybenzaldehyde can be found, on average, in the highest concentration within a few different foods, such as cumins, star anises, and fennels. 4-Methoxybenzaldehyde has also been detected, but not quantified, in several different foods, such as cornmints, anises, herbs and spices, tarragons, and tea. The related ortho isomer has a scent of licorice. It is a colorless liquid with a strong aroma. A solution of para-anisaldehyde in acid and ethanol is a useful stain in thin layer chromatography. Different chemical compounds on the plate can give different colors, allowing easy distinction. It is used as an intermediate in the synthesis of other compounds important in pharmaceuticals and perfumery. Found in anise oil, fennel and vanilla. Flavouring ingredient 4-Methoxybenzaldehyde is a naturally occurring fragrant phenolic compound. 4-Methoxybenzaldehyde has been found in many plant species including horseradish, anise, star anise. 4-Methoxybenzaldehyde is a possible neurotoxicant and it has shown effects that include mortality, attractancy, and interference with host seeking [1]. 4-Methoxybenzaldehyde is a naturally occurring fragrant phenolic compound. 4-Methoxybenzaldehyde has been found in many plant species including horseradish, anise, star anise. 4-Methoxybenzaldehyde is a possible neurotoxicant and it has shown effects that include mortality, attractancy, and interference with host seeking [1].
3-(4-hydroxyphenyl)lactate
Hydroxyphenyllactic acid or 4-hydroxyphenyllactate (the L-form) is a tyrosine metabolite. The level of L-hydroxyphenyllactic acid is elevated in patients with a deficiency of the enzyme p-hydroxyphenylpyruvate oxidase (EC 1.14.2.2) (PMID: 4720815). L-hydroxyphenyllactate is present in relatively higher concentrations in the cerebrospinal fluid and urine of patients with phenylketonuria (PKU) and tyrosinemia (PMID: 3126358). However, the D-form of hydroxyphenyllactate is of bacterial origin and is also found in individuals with bacterial overgrowth or unusual gut microflora (PMID: 3126358). Microbial hydroxyphenyllactate is likely derived from phenolic or polyphenolic compounds in the diet. Bifidobacteria and lactobacilli produce considerable amounts of phenyllactic and p-hydroxyphenyllactic acids (PMID: 23061754). It has also been shown that hydroxyphenyllactate decreases ROS (reactive oxygen species) production in both mitochondria and neutrophils and so hydroxyphenyllactate may function as a natural anti-oxidant (PMID: 23061754). Hydroxyphenyllactic acid is a microbial metabolite found in Acinetobacter, Bacteroides, Bifidobacteria, Bifidobacterium, Clostridium, Enterococcus, Escherichia, Eubacterium, Klebsiella, Lactobacillus, Pseudomonas and Staphylococcus (PMID: 19961416). Acquisition and generation of the data is financially supported in part by CREST/JST. Hydroxyphenyllactic acid is an antifungal metabolite.
Bentazone
CONFIDENCE standard compound; INTERNAL_ID 1204; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3883; ORIGINAL_PRECURSOR_SCAN_NO 3880 CONFIDENCE standard compound; INTERNAL_ID 1204; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3853; ORIGINAL_PRECURSOR_SCAN_NO 3852 CONFIDENCE standard compound; INTERNAL_ID 1204; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3872; ORIGINAL_PRECURSOR_SCAN_NO 3871 CONFIDENCE standard compound; INTERNAL_ID 1204; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3882; ORIGINAL_PRECURSOR_SCAN_NO 3878 CONFIDENCE standard compound; INTERNAL_ID 1204; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3897; ORIGINAL_PRECURSOR_SCAN_NO 3895 CONFIDENCE standard compound; INTERNAL_ID 1204; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3872; ORIGINAL_PRECURSOR_SCAN_NO 3868 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8380 CONFIDENCE standard compound; EAWAG_UCHEM_ID 253 CONFIDENCE standard compound; INTERNAL_ID 2313 CONFIDENCE standard compound; INTERNAL_ID 3258 D010575 - Pesticides > D006540 - Herbicides KEIO_ID B072; [MS2] KO008894 D016573 - Agrochemicals KEIO_ID B072
4-Hydroxysphinganine
Phytosphingosine is a phospholipid. Phospholipids are a class of lipids and a major component of all biological membranes; sphingolipid metabolites, such as sphingosine and ceramide, are highly bioactive compounds and are involved in diverse cell processes, including cell-cell interaction, cell proliferation, differentiation, and apoptosis. Phytosphingosine is also one of the most widely distributed natural sphingoid bases, which is abundant in fungi and plants, and also found in animals including humans. Phytosphingosine is structurally similar to sphingosine; phytosphingosine possesses a hydroxyl group at C-4 of the sphingoid long-chain base. The physiological roles of phytosphingosine are largely unknown. Phytosphingosine induces apoptosis in human T-cell lymphoma and non-small cell lung cancer cells, and induces caspase-independent cytochrome c release from mitochondria. In the presence of caspase inhibitors, phytosphingosine-induced apoptosis is almost completely suppressed, suggesting that phytosphingosine-induced apoptosis is largely dependent on caspase activities. (PMID: 12576463, 12531554, 8046331, 8048941,8706124) [HMDB] Phytosphingosine is a phospholipid. Phospholipids are a class of lipids and a major component of all biological membranes; sphingolipid metabolites, such as sphingosine and ceramide, are highly bioactive compounds and are involved in diverse cell processes, including cell-cell interaction, cell proliferation, differentiation, and apoptosis. Phytosphingosine is also one of the most widely distributed natural sphingoid bases, which is abundant in fungi and plants, and also found in animals including humans. Phytosphingosine is structurally similar to sphingosine; phytosphingosine possesses a hydroxyl group at C-4 of the sphingoid long-chain base. The physiological roles of phytosphingosine are largely unknown. Phytosphingosine induces apoptosis in human T-cell lymphoma and non-small cell lung cancer cells, and induces caspase-independent cytochrome c release from mitochondria. In the presence of caspase inhibitors, phytosphingosine-induced apoptosis is almost completely suppressed, suggesting that phytosphingosine-induced apoptosis is largely dependent on caspase activities. (PMID: 12576463, 12531554, 8046331, 8048941,8706124). Phytosphingosine is a?phospholipid and has anti-cancer activities. Phytosphingosine induces cell apoptosis via caspase 8 activation and Bax translocation in cancer cells[1].
2-(Methylthio)benzothiazole
2-(methylthio)benzothiazole, also known as mtbt, is a member of the class of compounds known as benzothiazoles. Benzothiazoles are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). 2-(methylthio)benzothiazole is practically insoluble (in water) and a moderately basic compound (based on its pKa). 2-(methylthio)benzothiazole can be found in guava, which makes 2-(methylthio)benzothiazole a potential biomarker for the consumption of this food product. CONFIDENCE standard compound; EAWAG_UCHEM_ID 3646 CONFIDENCE standard compound; INTERNAL_ID 4198 CONFIDENCE standard compound; INTERNAL_ID 4058 CONFIDENCE standard compound; INTERNAL_ID 8817 KEIO_ID M150
6beta-Hydroxytestosterone
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.
benz(a)acridine
CONFIDENCE standard compound; INTERNAL_ID 8030 CONFIDENCE standard compound; INTERNAL_ID 10
4-Chloroaniline
CONFIDENCE standard compound; INTERNAL_ID 1361; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3539; ORIGINAL_PRECURSOR_SCAN_NO 3535 CONFIDENCE standard compound; INTERNAL_ID 1361; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3530; ORIGINAL_PRECURSOR_SCAN_NO 3527 CONFIDENCE standard compound; INTERNAL_ID 1361; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3546; ORIGINAL_PRECURSOR_SCAN_NO 3542 CONFIDENCE standard compound; INTERNAL_ID 1361; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3544; ORIGINAL_PRECURSOR_SCAN_NO 3541 CONFIDENCE standard compound; INTERNAL_ID 4138 CONFIDENCE standard compound; INTERNAL_ID 8258 CONFIDENCE standard compound; INTERNAL_ID 8115
Benz[c]acridine
CONFIDENCE standard compound; INTERNAL_ID 8306 CONFIDENCE standard compound; INTERNAL_ID 8119
Anthraflavin
A dihydroxyanthraquinone that is anthracene substituted by hydroxy groups at C-3 and C-7 and oxo groups at C-9 and C-10. CONFIDENCE standard compound; INTERNAL_ID 8171
N-Phenyl-2-naphthylamine
CONFIDENCE standard compound; INTERNAL_ID 1105; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10025; ORIGINAL_PRECURSOR_SCAN_NO 10023 CONFIDENCE standard compound; INTERNAL_ID 1105; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10038; ORIGINAL_PRECURSOR_SCAN_NO 10033 CONFIDENCE standard compound; INTERNAL_ID 1105; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10043; ORIGINAL_PRECURSOR_SCAN_NO 10042 CONFIDENCE standard compound; INTERNAL_ID 1105; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9976; ORIGINAL_PRECURSOR_SCAN_NO 9974 CONFIDENCE standard compound; INTERNAL_ID 1105; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9984; ORIGINAL_PRECURSOR_SCAN_NO 9980 CONFIDENCE standard compound; INTERNAL_ID 1105; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9994; ORIGINAL_PRECURSOR_SCAN_NO 9992 N-Phenyl-2-naphthylamine is found in root vegetables. N-Phenyl-2-naphthylamine is a constituent of Daucus carota (carrot). Constituent of Daucus carota (carrot). N-Phenyl-2-naphthylamine is found in root vegetables. CONFIDENCE standard compound; INTERNAL_ID 8366 CONFIDENCE standard compound; INTERNAL_ID 28
2,8-Quinolinediol
2,8-Quinolinediol, also known as quinoline-2,8-diol or 8-hydroxycarbostyril, belongs to the class of organic compounds known as quinolones and derivatives. Quinolones and derivatives are compounds containing a quinoline moiety that bears a ketone group. 2,8-Quinolinediol has been identified in urine (PMID: 30089834).
Biliverdin
Biliverdin is a green pigment formed as a byproduct of hemoglobin breakdown. It consists of four linearly connected pyrrole rings (a tetrapyrrole). Biliverdin is formed when the heme group in hemoglobin is cleaved at its alpha-methene bridge. The resulting biliverdin is then reduced to bilirubin, a yellow pigment, by the enzyme biliverdin reductase. The changing color of a bruise from deep purple to yellow over time is a graphical indicator of this reaction. Biosynthesized from hemoglobin as a precursor of bilirubin. Occurs in the bile of amphibia and of birds, but not in normal human bile or serum. [HMDB] Biliverdin is a green pigment formed as a byproduct of hemoglobin breakdown. It consists of four linearly connected pyrrole rings (a tetrapyrrole). Biliverdin is formed when the heme group in hemoglobin is cleaved at its alpha-methene bridge. The resulting biliverdin is then reduced to bilirubin, a yellow pigment, by the enzyme biliverdin reductase. The changing color of a bruise from deep purple to yellow over time is a graphical indicator of this reaction. Biliverdin occurs in the bile of amphibia and of birds, but not in normal human bile or serum. Biliverdin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=114-25-0 (retrieved 2024-07-01) (CAS RN: 114-25-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
Clofazimine
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
Geranic acid
Geranic acid, also known as 3,7-dimethylocta-2,6-dienoate or geranate, is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle. Thus, geranic acid is considered to be a fatty acid lipid molecule. Geranic acid is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Geranic acid, or 3,7-dimethyl-2,6-octadienoic acid, is a pheromone used by some organisms. It is a double bond isomer of nerolic acid . Geranic acid is found in cardamom. Geranic acid is present in petitgrain, lemongrass and other essential oil
Lumazine
Lumazine, also known as pteridine-2,4-dione or 2,4(3h,8h)-pteridinedione, belongs to pteridines and derivatives class of compounds. Those are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. Lumazine is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Lumazine can be found in soy bean, which makes lumazine a potential biomarker for the consumption of this food product. KEIO_ID L024 Pteridine-2,4(1H,3H)-dione is an endogenous metabolite.
Glucoerucin
Glucoerucin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Outside of the human body, glucoerucin has been detected, but not quantified in, several different foods, such as cabbages and Brassicas. This could make glucoerucin a potential biomarker for the consumption of these foods. Glucoerucin is isolated from the seeds of salad rocket (Eruca sativa) and Brussels sprouts (Brassica oleracea var. gemmifera). Isolated from seeds of salad rocket (Eruca sativa) and Brussels sprouts (Brassica oleracea variety gemmifera). Glucoerucin is found in many foods, some of which are brussel sprouts, turnip, brassicas, and common cabbage. D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D007096 - Imidoesters Acquisition and generation of the data is financially supported in part by CREST/JST.
Decachlorobiphenyl
D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls
4-Hydroxyphenyl-2-propionic acid
4-Hydroxyphenyl-2-propionic acid belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. 4-Hydroxyphenyl-2-propionic acid has been detected in multiple biofluids, such as urine and blood (PMID: 20428313). Within the cell, 4-hydroxyphenyl-2-propionic acid is primarily located in the cytoplasm. A polyphenol metabolite detected in biological fluids [PhenolExplorer] KEIO_ID H099
Vistamycin
J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01G - Aminoglycoside antibacterials C784 - Protein Synthesis Inhibitor > C2363 - Aminoglycoside Antibiotic D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C254 - Anti-Infective Agent > C258 - Antibiotic KEIO_ID R016
Undecylenic acid
Undecylenic acid, also known as 10-undecylenate or omega-undecenoic acid, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Undecylenic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Undecylenic acid is found in black elderberry. Undecylenic acid is a flavouring ingredient and is a sweet and woody-tasting compound. Undecylenic acid was identified as one of forty plasma metabolites that could be used to predict gut microbiome Shannon diversity (PMID:31477923). Shannon diversity is a metric that summarizes both species abundance and evenness, and it has been suggested as a marker for microbiome health. Undecylenic acid is used in the production of the bioplastic Nylon-11, in the treatment of fungal infections in the skin, and as a precursor in the manufacture of a wide assortment of pharmaceuticals, cosmetics, perfumes, and personal hygiene products. D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use Flavouring ingredient. Undecylenic acid is found in black elderberry. C254 - Anti-Infective Agent > C514 - Antifungal Agent Same as: D02159 10-Undecenoic acid is used as a starting agent in the synthesis of Pheromone (11Z)-hexadecenal. 10-Undecenoic acid is used as a starting agent in the synthesis of Pheromone (11Z)-hexadecenal.
Cyanidin-3,5-diglucoside
Cyanidin-3,5-diglucoside is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Cyanidin-3,5-diglucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin-3,5-diglucoside can be found in a number of food items such as winged bean, evening primrose, durian, and peppermint, which makes cyanidin-3,5-diglucoside a potential biomarker for the consumption of these food products. Cyanidin 3,5-diglucoside. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=2611-67-8 (retrieved 2024-09-27) (CAS RN: 2611-67-8). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
Ginkgolide A
Ginkgolide A is found in fats and oils. Ginkgolide A is a bitter principle from Ginkgo biloba (ginkgo). Ginkgolide A (BN-52020) is an extract from in Ginkgo biloba and a g-aminobutyric acid (GABA) antagonist. Ginkgolide A (BN-52020) is an extract from in Ginkgo biloba and a g-aminobutyric acid (GABA) antagonist. Ginkgolide A (BN-52020) is an extract from in Ginkgo biloba and a g-aminobutyric acid (GABA) antagonist.
7,4'-Dihydroxyflavone
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].
4-Octylphenol
CONFIDENCE standard compound; INTERNAL_ID 938; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4924; ORIGINAL_PRECURSOR_SCAN_NO 4922 CONFIDENCE standard compound; INTERNAL_ID 938; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4929; ORIGINAL_PRECURSOR_SCAN_NO 4926 CONFIDENCE standard compound; INTERNAL_ID 938; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5507; ORIGINAL_PRECURSOR_SCAN_NO 5506 CONFIDENCE standard compound; INTERNAL_ID 938; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5486; ORIGINAL_PRECURSOR_SCAN_NO 5483 CONFIDENCE standard compound; INTERNAL_ID 938; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4941; ORIGINAL_PRECURSOR_SCAN_NO 4939 CONFIDENCE standard compound; INTERNAL_ID 938; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5519; ORIGINAL_PRECURSOR_SCAN_NO 5518 D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens
2-Amino-a-carboline
2-Amino-a-carboline is found in cooked foods as pyrolysis produced of tryptophan. Found in cooked foods as pyrol. production of tryptophan. CONFIDENCE standard compound; INTERNAL_ID 8
9,10-Phenanthrenequinone
CONFIDENCE standard compound; INTERNAL_ID 19 D009676 - Noxae > D009153 - Mutagens
Tamarixetin
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].
Lecanoricacid
D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates Lecanoric acid is a histidine-decarboxylase inhibitor isolated from fungus. The inhibition by lecanoric acid is competitive with histidineand noncompetitive with pyridoxal phosphate. Lecanoric acid did not inhibit aromatic amino acid decarboxylase[1].
Pinostrobin
A monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5 and a methoxy group at position 7 respectively. Pinostrobin is a natural product found in Uvaria chamae, Zuccagnia punctata, and other organisms with data available.
Bitertanol
D016573 - Agrochemicals D010575 - Pesticides
Vasicine
Annotation level-1 (±)-Vasicine is the racemate of Vasicine. Vasicine (Peganine) significantly inhibits H+-K+-ATPase activity?in vitro?with an IC50 of 73.47?μg/mL. Anti-ulcer activity. Vasicine shows significant anti-secretory, antioxidant and?cytoprotective?effect[1].
Dihydroresveratrol
A polyphenol metabolite detected in biological fluids [PhenolExplorer] Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1]. Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1].
5,6-Epoxy-8,11,14-eicosatrienoic acid
5,6-Epoxy-8,11,14-eicosatrienoic acid is an Epoxyeicosatrienoic acid (EET), a metabolite of arachidonic acid. The epoxyeicosatrienoic acids (EETs) are endogenous lipid mediators produced by P450 epoxygenases and metabolized through multiple pathways including soluble epoxide hydrolase (sEH). The cytochrome P-450 (P450) monooxygenase pathway includes enzymes of the CYP1A, CYP2B, CYP2C, CYP2E, and CYP2J subfamilies that catalyze the formation of four regioisomeric products, 5,6-, 8,9-, 11,12-, and 14,15-epoxyeicosatrienoic acid. EETs are produced in brain and perform important biological functions, including protection from ischemic injury. Both light flashes and direct glial stimulation produce vasodilatation mediated by EETs. EETs may be involved in the development of hypertension and endothelial dysfunction in DOCA-salt rats, but not in excessive collagen deposition or electrophysiological abnormalities. EETs have vasodilator and natriuretic effect. Blockade of EET formation is associated with salt-sensitive hypertension. (PMID: 17494091, 17468203, 17434916, 17406062, 17361113) [HMDB] 5,6-Epoxy-8,11,14-eicosatrienoic acid is an Epoxyeicosatrienoic acid (EET), a metabolite of arachidonic acid. The epoxyeicosatrienoic acids (EETs) are endogenous lipid mediators produced by P450 epoxygenases and metabolized through multiple pathways including soluble epoxide hydrolase (sEH). The cytochrome P-450 (P450) monooxygenase pathway includes enzymes of the CYP1A, CYP2B, CYP2C, CYP2E, and CYP2J subfamilies that catalyze the formation of four regioisomeric products, 5,6-, 8,9-, 11,12-, and 14,15-epoxyeicosatrienoic acid. EETs are produced in brain and perform important biological functions, including protection from ischemic injury. Both light flashes and direct glial stimulation produce vasodilatation mediated by EETs. EETs may be involved in the development of hypertension and endothelial dysfunction in DOCA-salt rats, but not in excessive collagen deposition or electrophysiological abnormalities. EETs have vasodilator and natriuretic effect. Blockade of EET formation is associated with salt-sensitive hypertension. (PMID: 17494091, 17468203, 17434916, 17406062, 17361113).
Licoisoflavone A
Constituent of Phaseolus vulgaris (kidney bean). Licoisoflavone A is found in many foods, some of which are yellow wax bean, common bean, white lupine, and green bean. Licoisoflavone A is found in common bean. Licoisoflavone A is a constituent of Phaseolus vulgaris (kidney bean). Licoisoflavone A is an isoflavone[1]. Licoisoflavone A inhibits lipid peroxidation with an IC50 of 7.2 μM[1]. Licoisoflavone A is an isoflavone[1]. Licoisoflavone A inhibits lipid peroxidation with an IC50 of 7.2 μM[1].
Flavoxate
A drug that has been used in various urinary syndromes and as an antispasmodic. Its therapeutic usefulness and its mechanism of action are not clear. It may have local anesthetic activity and direct relaxing effects on smooth muscle as well as some activity as a muscarinic antagonist. [PubChem] 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 D000089162 - Genitourinary Agents > D064804 - Urological Agents
2'-Hydroxygenistein
Isolated from Cajanus cajan (pigeon pea), Dolichos biflorus (papadi), Lablab niger (hyacinth bean), Phaseolus vulgaris (kidney bean) and Phaseolus coccineus (scarlet runner bean). 2-Hydroxygenistein is found in many foods, some of which are pulses, walnut, saskatoon berry, and garden tomato (variety). 2-Hydroxygenistein is found in adzuki bean. 2-Hydroxygenistein is isolated from Cajanus cajan (pigeon pea), Dolichos biflorus (papadi), Lablab niger (hyacinth bean), Phaseolus vulgaris (kidney bean) and Phaseolus coccineus (scarlet runner bean).
xi-2-Ethyl-1-hexanol
Xi-2-ethyl-1-hexanol, also known as 2-ethylhexyl alcohol or octyl alcohol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, xi-2-ethyl-1-hexanol is considered to be a fatty alcohol lipid molecule. Xi-2-ethyl-1-hexanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Xi-2-ethyl-1-hexanol can be found in a number of food items such as tea, cereals and cereal products, fats and oils, and alcoholic beverages, which makes xi-2-ethyl-1-hexanol a potential biomarker for the consumption of these food products. Xi-2-ethyl-1-hexanol can be found primarily in feces and saliva. Xi-2-ethyl-1-hexanol exists in all eukaryotes, ranging from yeast to humans. 2-Ethyl-1-hexanol, also known as 2-ethylhexyl alcohol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 2-ethyl-1-hexanol is considered to be a fatty alcohol lipid molecule. 2-ethyl-1-hexanol is practically insoluble in water. 2-Ethyl-1-hexanol can be found in a number of food items such as tea, cereals and cereal products, fats and oils, and alcoholic beverages. 2-Ethyl-1-hexanol exists in all eukaryotes, ranging from yeast to humans and in mammals it can be found primarily in feces and saliva.
Itaconyl-CoA
Itaconyl-CoA is an intermediate metabolite in the degradation pathway of itaconic acid, an unsaturated dicarbonic organic acid. Citramalyl coenzyme A (CoA) is found to be the intermediate in the conversion of itaconyl-Co-A to acetyl-CoA and pyruvate, catalyzed by methylglutaconase. Methylglutaconase catalyzes the interconversion of itaconyl-, mesaconyl-, and citramalyl-CoA. In liver mitochondria, methylglutaconase converts itaconate to pyruvate and acetyl coenzyme A. In this metabolic process, itaconate is first activated to itaconyl-CoA by a succinate activating enzyme, and a CoA derivative is cleaved to acetyl-CoA and pyruvate. (PMID: 13783048, 11548996) [HMDB]. Itaconyl-CoA is found in many foods, some of which are red algae, barley, garden rhubarb, and chestnut. Itaconyl-CoA is an intermediate metabolite in the degradation pathway of itaconic acid, an unsaturated dicarbonic organic acid. Citramalyl coenzyme A (CoA) is found to be the intermediate in the conversion of itaconyl-Co-A to acetyl-CoA and pyruvate, catalyzed by methylglutaconase. Methylglutaconase catalyzes the interconversion of itaconyl-, mesaconyl-, and citramalyl-CoA. In liver mitochondria, methylglutaconase converts itaconate to pyruvate and acetyl coenzyme A. In this metabolic process, itaconate is first activated to itaconyl-CoA by a succinate activating enzyme, and a CoA derivative is cleaved to acetyl-CoA and pyruvate. (PMID: 13783048, 11548996).
Phenol sulfate
Phenol sulphate, also known as phenylsulfate or aryl sulphate, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfate group conjugated to a phenyl group. In normal humans, phenol sulphate is primarily a gut-derived metabolite that arises from the activity of the bacterial enzyme tyrosine phenol-lyase, which is responsible for the synthesis of phenol from dietary tyrosine (PMID: 31015435). Phenol sulphate can also arise from the consumption of phenol or from phenol poisoning (PMID: 473790). Phenol sulphate is produced from the conjugation of phenol with sulphate in the liver. In particular, phenol sulphate can be biosynthesized from phenol and phosphoadenosine phosphosulfate through the action of the enzyme sulfotransferase 1A1 in the liver. Phenol sulphate can be found in most mammals (mice, rats, sheep, dogs, humans) and likely most animals. Phenol sulphate is a uremic toxin (PMID: 30068866). It is a protein-bound uremic solute that induces reactive oxygen species (ROS) production and decreases glutathione levels, rendering cells vulnerable to oxidative stress (PMID: 29474405). In experimental models of diabetes, phenol sulphate administration has been shown to induce albuminuria and podocyte damage. In a diabetic patient cohort, phenol sulphate levels were found to significantly correlate with basal and predicted 2-year progression of albuminuria in patients with microalbuminuria (PMID: 31015435).
Acrylyl-CoA
Acrylyl-CoA is involved in alternative pathways of propionate metabolism. [HMDB]. Acrylyl-CoA is found in many foods, some of which are custard apple, mexican oregano, coconut, and soy bean. Acrylyl-CoA is involved in alternative pathways of propionate metabolism.
Queuine
Queuine is a highly modified derivative of guanine found in the first position of the anticodon of the transfer RNAs for asp, asn, his and tyr. The original transcripts of these tRNAs contain guanine in this position. All organisms with the exception of yeast and mycoplasma contain queuine. Bacteria synthesize queuine but it cannot be synthesized by higher mammals. Significant amounts of free queuine are present in common plant and animal food products. (PMID 9016755) [HMDB] Queuine is a highly modified derivative of guanine found in the first position of the anticodon of the transfer RNAs for asp, asn, his and tyr. The original transcripts of these tRNAs contain guanine in this position. All organisms with the exception of yeast and mycoplasma contain queuine. Bacteria synthesize queuine but it cannot be synthesized by higher mammals. Significant amounts of free queuine are present in common plant and animal food products. (PMID 9016755).
Naphthazarin
A naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 5 and 8 are replaced by hydroxy groups. D000970 - Antineoplastic Agents
2-Aminonaphthalene
CONFIDENCE standard compound; INTERNAL_ID 516; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6383; ORIGINAL_PRECURSOR_SCAN_NO 6382 CONFIDENCE standard compound; INTERNAL_ID 516; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6382; ORIGINAL_PRECURSOR_SCAN_NO 6380 CONFIDENCE standard compound; INTERNAL_ID 516; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6375; ORIGINAL_PRECURSOR_SCAN_NO 6374 CONFIDENCE standard compound; INTERNAL_ID 516; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6368; ORIGINAL_PRECURSOR_SCAN_NO 6366 CONFIDENCE standard compound; INTERNAL_ID 516; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6328; ORIGINAL_PRECURSOR_SCAN_NO 6323 CONFIDENCE standard compound; INTERNAL_ID 516; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6403; ORIGINAL_PRECURSOR_SCAN_NO 6398 2-aminonaphthalene belongs to the family of Naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. D009676 - Noxae > D002273 - Carcinogens
Uroporphyrin III
Uroporphyrin is the porphyrin produced by oxidation of the methylene bridges in uroporphyrinogen. Uroporphyrins have four acetic acid and four propionic acid side chains attached to their pyrrole rings. The enzyme uroporphyrinogen I synthase catalyzes the formation of hydroxymethylbilane from four molecules of porphobilinogen. Uroporphyrinogen III cosynthase then catalyzes the conversion of hydroxymethylbilane into uroporphyrinogen III. Otherwise, hydroxymethylbilane cyclizes nonenzymatically to form uroporphyrinogen I. Uroporphyrinogen I and III yield their respective uroporphyrins via autooxidation or their respective coproporphyrinogens via decarboxylation. Excessive amounts of uroporphyrin I are excreted in congenital erythropoietic porphyria, and both uroporphyrin I and uroporphyrin III are excreted in porphyria cutanea tarda. Uroporphyrin I and III are the most common isomers. Under certain conditions, uroporphyrin III can act as a phototoxin, a neurotoxin, and a metabotoxin. A phototoxin leads to cell damage upon exposure to light. A neurotoxin causes damage to nerve cells and nerve tissues. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of porphyrins are associated with porphyrias such as porphyria variegate, acute intermittent porphyria, porphyria cutanea tarda, and hereditary coproporphyria (HCP). There are several types of porphyrias (most are inherited). Hepatic porphyrias are characterized by acute neurological attacks (seizures, psychosis, extreme back and abdominal pain, and an acute polyneuropathy), while the erythropoietic forms present with skin problems (usually a light-sensitive blistering rash and increased hair growth). The neurotoxicity of porphyrins may be due to their selective interactions with tubulin, which disrupt microtubule formation and cause neural malformations (PMID: 3441503). Occurs in urine in small amounts as by-product of haem biosynthesis, also in Rhodopseudomonas spheroides (CCD). Uroporphyrin III is found in soy bean.
Coproporphyrinogen III
Coproporphyrinogen III is a porphyrin metabolite arising from heme synthesis. Porphyrins are pigments found in both animal and plant life. Coproporphyrinogen III is a tetrapyrrole dead-end product resulting from the spontaneous oxidation of the methylene bridges of coproporphyrinogen arising from heme synthesis. It is secreted in feces and urine. Coproporphyrinogen III is biosynthesized from the tetrapyrrole hydroxymethylbilane, which is converted by the action of uroporphyrinogen III synthase to uroporphyrinogen III. Uroporphyrinogen III is subsequently converted into coproporphyrinogen III through a series of four decarboxylations. Increased levels of coproporphyrinogens can indicate congenital erythropoietic porphyria or sideroblastic anemia, which are inherited disorders. Porphyria is a pathological state characterized by abnormalities of porphyrin metabolism and results in the excretion of large quantities of porphyrins in the urine and in extreme sensitivity to light. A large number of factors are capable of increasing porphyrin excretion, owing to different and multiple causes and etiologies: (1) the main site of the chronic hepatic porphyria disease process concentrates on the liver, (2) a functional and morphologic liver injury is almost regularly associated with this chronic porphyria, and (3) the toxic form due to occupational and environmental exposure takes mainly a subclinical course. Hepatic factors include disturbance in coproporphyrinogen metabolism, which results from inhibition of coproporphyrinogen oxidase as well as from the rapid loss and diminished utilization of coproporphyrinogen in the hepatocytes. This may also explain why coproporphyrin, its autoxidation product, predominates physiologically in the urine. Decreased biliary excretion of coproporphyrin leading to a compensatory urinary excretion. Therefore, the coproporphyrin ring isomer ratio (1:III) becomes a sensitive index for impaired liver function, intrahepatic cholestasis, and disturbed activity of hepatic uroporphyrinogen decarboxylase. In itself, secondary coproporphyrinuria is not associated with porphyria symptoms of a hepatologic-gastroenterologic, neurologic, or dermatologic order, even though coproporphyrinuria can occur with such symptoms (PMID: 3327428). Under certain conditions, coproporphyrinogen III can act as a phototoxin, a neurotoxin, and a metabotoxin. A phototoxin leads to cell damage upon exposure to light. A neurotoxin causes damage to nerve cells and nerve tissues. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of porphyrins are associated with porphyrias such as porphyria variegate, acute intermittent porphyria, hereditary coproporphyria (HCP), congenital erythropoietic porphyria, and sideroblastic anemia. In particular, coproporphyrinogen III is accumulated and excreted excessively in the feces in acute intermittent porphyria, protoporphyria, and variegate porphyria. There are several types of porphyrias (most are inherited). Hepatic porphyrias are characterized by acute neurological attacks (seizures, psychosis, extreme back and abdominal pain, and an acute polyneuropathy), while the erythropoietic forms present with skin problems (usually a light-sensitive blistering rash and increased hair growth). The neurotoxicity of porphyrins may be due to their selective interactions with tubulin, which disrupt microtubule formation and cause neural malformations (PMID: 3441503). Coproporphyrinogen III oxidase is deficient in hereditary coproporphyria. These persons usually have enhanced excretion even in a subclinical state of the disease.(PubMed ID 14605502 ) [HMDB]. Coproporphyrinogen III is found in many foods, some of which are cucumber, climbing bean, horseradish, and pepper (c. frutescens). COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Ethyl acetoacetate
Ethyl acetoacetate (EAA) is found in coffee and coffee products as well as in strawberry and yellow passion fruit juice. Ethyl acetoacetate is a flavouring agent. The organic compound ethyl acetoacetate is the ethyl ester of acetoacetic acid. It is mainly used as a chemical intermediate in the production of a wide variety of compounds, such as amino acids, analgesics, antibiotics, antimalarial agents, antipyrine, aminopyrine, and vitamin B1, as well as in the manufacture of dyes, inks, lacquers, perfumes, plastics, and yellow paint pigments (Wikipedia). The organic compound ethyl acetoacetate (EAA) is the ethyl ester of acetoacetic acid. It is mainly used as a chemical intermediate in the production of a wide variety of compounds, such as amino acids, analgesics, antibiotics, antimalarial agents, antipyrine and aminopyrine, and vitamin B1; as well as the manufacture of dyes, inks, lacquers, perfumes, plastics, and yellow paint pigments. Alone, it is used as a flavoring for food.
Zymosterol intermediate 2
Zymosterol, also known as 5alpha-cholesta-8,24-dien-3beta-ol or delta8,24-cholestadien-3beta-ol, belongs to cholesterols and derivatives class of compounds. Those are compounds containing a 3-hydroxylated cholestane core. Thus, zymosterol is considered to be a sterol lipid molecule. Zymosterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Zymosterol can be synthesized from 5alpha-cholestane. Zymosterol is also a parent compound for other transformation products, including but not limited to, 4beta-methylzymosterol-4alpha-carboxylic acid, 3-dehydro-4-methylzymosterol, and zymosterol intermediate 1b. Zymosterol can be found in a number of food items such as squashberry, hard wheat, salmonberry, and loquat, which makes zymosterol a potential biomarker for the consumption of these food products. Zymosterol exists in all eukaryotes, ranging from yeast to humans. In humans, zymosterol is involved in several metabolic pathways, some of which include zoledronate action pathway, alendronate action pathway, pravastatin action pathway, and atorvastatin action pathway. Zymosterol is also involved in several metabolic disorders, some of which include cholesteryl ester storage disease, lysosomal acid lipase deficiency (wolman disease), smith-lemli-opitz syndrome (SLOS), and chondrodysplasia punctata II, X linked dominant (CDPX2). Zymosterol is an intermediate in cholesterol biosynthesis. Disregarding some intermediate compounds (e.g. 4-4-dimethylzymosterol) lanosterol can be considered a precursor of zymosterol in the cholesterol synthesis pathway. The conversion of zymosterol into cholesterol happens in the endoplasmic reticulum. Zymosterol accumulates quickly in the plasma membrane coming from the cytosol. The movement of zymosterol across the cytosol is more than twice as fast as the movement of cholesterol itself . Zymosterol is the precursor of cholesterol and is found in the plasma membrane. zymosterol circulates within the cells. The structural features of zymosterol provided optimal substrate acceptability. In human fibroblasts, zymosterol is converted to cholesterol solely in the rough ER. Little or no zymosterol or cholesterol accumulates in the rough ER in vivo. Newly synthesized zymosterol moves to the plasma membrane without a detectable lag and with a half-time of 9 min, about twice as fast as cholesterol. The pool of radiolabeled zymosterol in the plasma membrane turns over rapidly, faster than does intracellular cholesterol. Thus, plasma membrane zymosterol is not stagnant. [3H]Zymosterol pulsed into intact cells is initially found in the plasma membrane. (PMID: 1939176). COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Prostaglandin F3a
Prostaglandin F3alpha (PGF3a) is a prostanoid. Prostanoids is a term that collectively describes prostaglandins, prostacyclines and thromboxanes. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (20:3n-6), arachidonic (20:4n-6), and eicosapentaenoic (20:5n-3) acids, through the action of cyclooxygenases-1 and -2 (COX-1 and COX-2). The reaction product of COX is the unstable endoperoxide prostaglandin H (PGH) that is further transformed into the individual prostanoids by a series of specific prostanoid synthases. Prostanoids are local-acting mediators formed and inactivated within the same or neighbouring cells prior to their release into circulation as inactive metabolites (15-keto- and 13,14-dihydroketo metabolites). Non-enzymatic peroxidation of arachidonic acid and other fatty acids in vivo can result in prostaglandin-like substances isomeric to the COX-derived prostaglandins that are termed isoprostanes. Prostanoids take part in many physiological and pathophysiological processes in practically every organ, tissue and cell, including the vascular, renal, gastrointestinal and reproductive systems. Their activities are mediated through prostanoid-specific receptors and intracellular signalling pathways, whilst their biosynthesis and action are blocked by nonsteroidal antiinflammatory drugs (NSAID). Isoprostanes are considered to be reliable markers of oxidant stress status and have been linked to inflammation, ischaemia-reperfusion, diabetes, cardiovascular disease, reproductive disorders and diabetes. (PMID: 16986207)Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways. Prostaglandin F3alpha (PGF3a) is a prostanoid. Prostanoids is a term that collectively describes prostaglandins, prostacyclines and thromboxanes. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (20:3n-6), arachidonic (20:4n-6), and eicosapentaenoic (20:5n-3) acids, through the action of cyclooxygenases-1 and -2 (COX-1 and COX-2). The reaction product of COX is the unstable endoperoxide prostaglandin H (PGH) that is further transformed into the individual prostanoids by a series of specific prostanoid synthases. Prostanoids are local-acting mediators formed and inactivated within the same or neighbouring cells prior to their release into circulation as inactive metabolites (15-keto- and 13,14-dihydroketo metabolites). Non-enzymatic peroxidation of arachidonic acid and other fatty acids in vivo can result in prostaglandin-like substances isomeric to the COX-derived prostaglandins that are termed isoprostanes. Prostanoids take part in many physiological and pathophysiological processes in practically every organ, tissue and cell, including the vascular, renal, gastrointestinal and reproductive systems. Their activities are mediated through prostanoid-specific receptors and intracellular signalling pathways, whilst their biosynthesis and action are blocked by nonsteroidal antiinflammatory drugs (NSAID). Isoprostanes are considered to be reliable markers of oxidant stress status and have been linked to inflammation, ischaemia-reperfusion, diabetes, cardiovascular disease, reproductive disorders and diabetes. (PMID: 16986207)
Harmalol
Harmalol is found in fruits. Harmalol is an alkaloid from Passiflora incarnata (maypops). Harmaline is a reversible inhibitor of MAO-A (RIMA). Harmine is a reversible inhibitor of MAO-A (RIMA). It is important to note that unlike synthetic pharmaceutical MAOIs such as phenelzine, harmine is reversible and selective meaning it does not have nearly as high a risk for the "cheese syndrome" caused by consuming tyramine-containing foods, which is a risk associated with monoamine oxidase A inhibitors, but not monoamine oxidase B inhibitors. Several alkaloids that function as monoamine oxidase inhibitors (MAOIs) are found in the seeds of Peganum harmala (also known as Harmal or Syrian Rue), including harmine, harmaline, and harmalol, which are members of a group of substances with a similar chemical structure collectively known as harmala alkaloids. These alkaloids are of interest for their use in Amazonian shamanism, where they are derived from other plants. The harmala alkaloid harmine which was once known as Telepathine and Banisterine is a naturally occurring beta-carboline alkaloid that is structurally related to harmaline, and also found in the vine Banisteriopsis caapi. Tetrahydroharmine is also found in B. caapi, but not P. harmala. Dr. Alexander Shulgin has suggesed that harmaline may be a breakdown product of harmine. Harmine and harmaline are reversible MAOIs of the MAO-A isoform of the enzyme, and can stimulate the central nervous system by inhibiting the metabolism of monoamine compounds such as serotonin and norepinephrine. The harmala alkaloids occur in Peganum harmala in concentrations of roughly 3\\%, though tests have documented anywhere from 2-7\\%, as natural sources tend to vary widely in chemical makeup. Harmala alkaloids are also found in the Banisteriopsis caapi vine, the key plant ingredient in the sacramental beverage Ayahuasca, in concentrations that range between 0.31-8.43\\% for harmine, 0.03-0.83\\% for harmaline and 0.05-2.94\\% for tetrahydroharmine. Other psychoactive plants are often added to Ayahuasca to achieve visionary states of consciousness; for example leaves from Psychotria viridis, which is a source of dimethyltryptamine (DMT). The harmala alkaloids serve to potentiate these brewed compounds by preventing their breakdown in the digestive tract. The harmala alkaloids are not especially psychoactive on their own, even at high dosages, when vomiting and diarrhea become the main effect Alkaloid from Passiflora incarnata (maypops)
Amphotericin B
Amphotericin B shows a high order of in vitro activity against many species of fungi. Histoplasma capsulatum, Coccidioides immitis, Candida species, Blastomyces dermatitidis, Rhodotorula, Cryptococcus neoformans, Sporothrix schenckii, Mucor mucedo, and Aspergillus fumigatus are all inhibited by concentrations of amphotericin B ranging from 0.03 to 1.0 mcg/mL in vitro. While Candida albicans is generally quite susceptible to amphotericin B, non-albicans species may be less susceptible. Pseudallescheria boydii and Fusarium sp. are often resistant to amphotericin B. The antibiotic is without effect on bacteria, rickettsiae, and viruses. G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids > G01AA - Antibiotics A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations > A01AB - Antiinfectives and antiseptics for local oral treatment A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07A - Intestinal antiinfectives > A07AA - Antibiotics J - Antiinfectives for systemic use > J02 - Antimycotics for systemic use > J02A - Antimycotics for systemic use > J02AA - Antibiotics D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent Amphotericin B is a polyene antifungal agent against a wide variety of fungal pathogens. It binds irreversibly to ergosterol, resulting in disruption of membrane integrity and ultimately cell death.
8-O-4'-Diferulic acid
D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
9-Hydroxyfluorene
This compound belongs to the family of Fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. 9-Fluorenol (9-Hydroxyfluorene; compound 3) is a dopamine (DAT) inhibitor with IC50 value of 9 μM. 9-Fluorenol is a major metabolite of compound developed as a wake promoting agent. 9-Fluorenol shows wake promotion activity in vivo[1].
Bethanechol
Bethanechol is a synthetic ester structurally and pharmacologically related to acetylcholine. A slowly hydrolyzed muscarinic agonist with no nicotinic effects, bethanechol is generally used to increase smooth muscle tone, as in the GI tract following abdominal surgery or in urinary retention in the absence of obstruction. It may cause hypotension, cardiac rate changes, and bronchial spasms. [PubChem] N - Nervous system > N07 - Other nervous system drugs > N07A - Parasympathomimetics > N07AB - Choline esters C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010277 - Parasympathomimetics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018679 - Cholinergic Agonists
Bretylium
Bretylium blocks the release of noradrenaline from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation. The primary mode of action for bretylium is thought to be inhibition of voltage-gated K(+) channels. Recent evidence has shown that bretylium may also inhibit the Na,K-ATPase by binding to the extracellular K-site. C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents
Nedocromil
Nedocromil is only found in individuals that have used or taken this drug. It is a pyranoquinolone derivative that inhibits activation of inflammatory cells which are associated with asthma, including eosinophils, neutrophils, macrophages, mast cells, monocytes, and platelets. [PubChem]Nedocromil has been shown to inhibit the in vitro activation of, and mediator release from, a variety of inflammatory cell types associated with asthma, including eosinophils, neutrophils, macrophages, mast cells, monocytes, and platelets. Nedocromil inhibits activation and release of inflammatory mediators such as histamine, prostaglandin D2 and leukotrienes c4 from different types of cells in the lumen and mucosa of the bronchial tree. These mediators are derived from arachidonic acid metabolism through the lipoxygenase and cyclo-oxygenase pathways. The mechanism of action of nedocromil may be due partly to inhibition of axon reflexes and release of sensory neuropeptides, such as substance P, neurokinin A, and calcitonin-geneñrelated peptides. The result is inhibition of bradykinin-induced bronchoconstriction. Nedocromil does not posess any bronchodilator, antihistamine, or corticosteroid activity. R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03B - Other drugs for obstructive airway diseases, inhalants > R03BC - Antiallergic agents, excl. corticosteroids R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AC - Antiallergic agents, excl. corticosteroids S - Sensory organs > S01 - Ophthalmologicals > S01G - Decongestants and antiallergics C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D000893 - Anti-Inflammatory Agents > D000082142 - Mast Cell Stabilizers D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents D018926 - Anti-Allergic Agents D007155 - Immunologic Factors Nedocromil suppresses the action or formation of multiple mediators, including histamine, leukotriene C4 (LTC4), and prostaglandin D2 (PGD2).
Suprofen
Suprofen is only found in individuals that have used or taken this drug. It is an ibuprofen-type anti-inflammatory analgesic and antipyretic. It inhibits prostaglandin synthesis and has been proposed as an anti-arthritic. [PubChem]Suprofen binds to the cyclooxygenase-1 (COX-1) and cyclooxygenase-2 (COX-2) isoenzymes, preventing the synthesis of prostaglandins and reducing the inflammatory response. Cyclooxygenase catalyses the formation of prostaglandins and thromboxane from arachidonic acid (itself derived from the cellular phospholipid bilayer by phospholipase A2). Prostaglandins act (among other things) as messenger molecules in the process of inflammation. The overall result is a reduction in pain and inflammation in the eyes and the prevention of pupil constriction during surgery. Normally trauma to the anterior segment of the eye (especially the iris) increases endogenous prostaglandin synthesis which leads to constriction of the iris sphincter. M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AE - Propionic acid derivatives D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors
Quazepam
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 (GABAA) 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
Paramethadione
Paramethadione is only found in individuals that have used or taken this drug. It is an anticonvulsant in the oxazolidinedione class. It is associated with fetal trimethadione syndrome, which is also known as paramethadione syndrome.Dione anticonvulsants such as paramethadione reduce T-type calcium currents in thalamic neurons (including thalamic relay neurons). This inhibits corticothalamic transmission and raises the threshold for repetitive activity in the thalamus. This results in a dampening of the abnormal thalamocortical rhythmicity proposed to underlie the 3-Hz spike-and-wave discharge seen on electroencephalogram (EEG) during absence seizures. N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AC - Oxazolidine derivatives C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent
Ethosuximide
Ethosuximide is only found in individuals that have used or taken this drug. It is an anticonvulsant especially useful in the treatment of absence seizures unaccompanied by other types of seizures. [PubChem]Binds to T-type voltage sensitive calcium channels. Voltage-sensitive calcium channels (VSCC) mediate the entry of calcium ions into excitable cells and are also involved in a variety of calcium-dependent processes, including muscle contraction, hormone or neurotransmitter release, gene expression, cell motility, cell division and cell death. The isoform alpha-1G gives rise to T-type calcium currents. T-type calcium channels belong to the "low-voltage activated (LVA)" group and are strongly blocked by mibefradil. A particularity of this type of channels is an opening at quite negative potentials and a voltage-dependent inactivation. T-type channels serve pacemaking functions in both central neurons and cardiac nodal cells and support calcium signaling in secretory cells and vascular smooth muscle. They may also be involved in the modulation of firing patterns of neurons which is important for information processing as well as in cell growth processes. N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AD - Succinimide derivatives C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants
Previtamin D3
Previtamin D3 is an intermediate in the production of Vitamin D. [HMDB] Previtamin D3 is an intermediate in the production of Vitamin D.
Phenindamine
Phenindamine is an antihistamine. Phenindamine blocks the effects of the naturally occurring chemical histamine in your body. Antihistamines such as phenindamine appear to compete with histamine for histamine H1- receptor sites on effector cells. The antihistamines antagonize those pharmacological effects of histamine which are mediated through activation of H1- receptor sites and thereby reduce the intensity of allergic reactions and tissue injury response involving histamine release. It is used to treat sneezing, runny nose, itching, watery eyes, hives, rashes, itching, and other symptoms of allergies and the common cold. Symptoms of a phenindamine overdose include extreme sleepiness, confusion, weakness, ringing in the ears, blurred vision, large pupils, dry mouth, flushing, fever, shaking, insomnia, hallucinations, and possibly seizures. 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
Tolcapone
Tolcapone is a drug that inhibits the enzyme catechol-O-methyl transferase (COMT). It is used in the treatment of Parkinsons disease as an adjunct to levodopa/carbidopa medication. It is a yellow, odorless, non-hygroscopic, crystalline compound. Tolcapone is associated with a risk of hepatotoxicity. [Wikipedia] D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents D004791 - Enzyme Inhibitors > D065098 - Catechol O-Methyltransferase Inhibitors N - Nervous system > N04 - Anti-parkinson drugs > N04B - Dopaminergic agents C78272 - Agent Affecting Nervous System > C38149 - Antiparkinsonian Agent
Rifapentine
Rifapentine is only found in individuals that have used or taken this drug. It is an antibiotic drug used in the treatment of tuberculosis.Rifapentine has shown higher bacteriostatic and bactericidal activities especially against intracellular bacteria growing in human monocyte-derived macrophages. Rifapentine inhibits DNA-dependent RNA polymerase in susceptible strains of M. tuberculosis. Rifapentine acts via the inhibition of DNA-dependent RNA polymerase, leading to a suppression of RNA synthesis and cell death. 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
Pentadecane
Pentadecane, also known as ch3-[ch2]13-ch3, is a member of the class of compounds known as alkanes. Alkanes are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, pentadecane is considered to be a hydrocarbon lipid molecule. Pentadecane is an alkane and waxy tasting compound and can be found in a number of food items such as dill, papaya, yellow bell pepper, and pepper (c. annuum), which makes pentadecane a potential biomarker for the consumption of these food products. Pentadecane can be found primarily in saliva. Pentadecane is a non-carcinogenic (not listed by IARC) potentially toxic compound. Pentadecane is an alkane hydrocarbon with the chemical formula C15H32 . Pentadecane belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2
Withanolide
Withanolides, which are extracted from Withania somnifera, are employed in the treatment of arthritis and are known to be potent inhibitors of angiogenesis, inflammation and oxidative stress. Withanolides can indeed inhibit the activation of NF-κB and NF-κB-regulated gene expression, which could explain their anti-arthritic actions. W. somnifera root powder has suppressive effect on arthritis by reducing amplification and propagation of the inflammatory response, without causing any gastric damage. (PMID: 17475558, 3248848, 17084827).
(R)-Pronuciferine
Alkaloid from Nelumbo nucifera (East India lotus). (R)-Pronuciferine is found in many foods, some of which are poppy, coffee and coffee products, sacred lotus, and cherimoya. (R)-Pronuciferine is found in cherimoya. (R)-Pronuciferine is an alkaloid from Nelumbo nucifera (East India lotus
(+)-alpha-Carene
(+)-alpha-Carene is found in herbs and spices. (+)-alpha-Carene is widespread plant product, found especially in turpentine oils (from Pinus species) and oil of galbanu Isolated from root oil of Kaempferia galanga. (-)-alpha-Carene is found in many foods, some of which are pummelo, cumin, herbs and spices, and sweet orange.
Sciadopitysin
Sciadopitysin is a biflavonoid that is a 7, 4, 4-trimethyl ether derivative of amentoflavone. It has a role as a bone density conservation agent and a platelet aggregation inhibitor. It is a biflavonoid, a hydroxyflavone, a methoxyflavone and a ring assembly. It is functionally related to an amentoflavone. Sciadopitysin is a natural product found in Podocarpus elongatus, Podocarpus urbanii, and other organisms with data available. A biflavonoid that is a 7, 4, 4-trimethyl ether derivative of amentoflavone. Sciadopitysin is a type of biflavonoids in leaves from ginkgo biloba[1]. Sciadopitysi inhibits RANKL-induced osteoclastogenesis and bone loss by inhibiting NF-κB activation and reducing the expression of c-Fos and NFATc1[2]. Sciadopitysin is a type of biflavonoids in leaves from ginkgo biloba[1]. Sciadopitysi inhibits RANKL-induced osteoclastogenesis and bone loss by inhibiting NF-κB activation and reducing the expression of c-Fos and NFATc1[2].
Knipholone
An anthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 4 and 6, a methyl group at position 2 and a 3-acetyl-2,6-dihydroxy-4-methoxyphenyl group at position 1. It exhibits antioxidant, cytotoxic and antiplasmodial activities.
Tectoquinone
CONFIDENCE standard compound; INTERNAL_ID 1128; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9354; ORIGINAL_PRECURSOR_SCAN_NO 9353 CONFIDENCE standard compound; INTERNAL_ID 1128; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9397; ORIGINAL_PRECURSOR_SCAN_NO 9396 CONFIDENCE standard compound; INTERNAL_ID 1128; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9371; ORIGINAL_PRECURSOR_SCAN_NO 9370 CONFIDENCE standard compound; INTERNAL_ID 1128; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9424; ORIGINAL_PRECURSOR_SCAN_NO 9423 CONFIDENCE standard compound; INTERNAL_ID 1128; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9336; ORIGINAL_PRECURSOR_SCAN_NO 9335 CONFIDENCE standard compound; INTERNAL_ID 1128; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9398; ORIGINAL_PRECURSOR_SCAN_NO 9396 Tectoquinone (2-Methylanthraquinone) is a SARSCoV-2 main protease inhibitor against COVID-19. Tectoquinone exhibits strong mosquito larvicidal activity with the LC50 values of 3.3 and 5.4 μg/ml against A. aegypti and A. albopictus in 24 h, respectively[1][2]. Tectoquinone (2-Methylanthraquinone) is a SARSCoV-2 main protease inhibitor against COVID-19. Tectoquinone exhibits strong mosquito larvicidal activity with the LC50 values of 3.3 and 5.4 μg/ml against A. aegypti and A. albopictus in 24 h, respectively[1][2].
Glyceollin II
Phytoalexin from Glycine max (soybean). Glyceollin II is found in soy bean, fats and oils, and pulses. Glyceollin II is found in fats and oils. Phytoalexin from Glycine max (soybean).
1-(4-Hydroxy-3-methoxyphenyl)-3-decanone
1-(4-Hydroxy-3-methoxyphenyl)-3-decanone is found in alcoholic beverages. 1-(4-Hydroxy-3-methoxyphenyl)-3-decanone is from grains of paradise (Amomum melegueta) and ginger (Zingiber officinale).Paradol is the active flavor constituent of the seeds of Guinea pepper (Aframomum melegueta). The seed is also known as Grains of paradise. Paradol has been found to have antioxidative and antitumor promoting effects. It is used in flavors as an essential oil to give spiciness. (Wikipedia [6]-Paradol is a member of phenols, a ketone and a monomethoxybenzene. Paradol is a natural product found in Aframomum angustifolium, Aframomum melegueta, and Zingiber officinale with data available. From grains of paradise (Amomum melegueta) and ginger (Zingiber officinale) Paradol is a pungent phenolic substance found in ginger and other Zingiberaceae plants. Paradol is an effective inhibitor of tumor promotion in mouse skin carcinogenesis, binds to cyclooxygenase (COX)-2 active site. Paradol is a pungent phenolic substance found in ginger and other Zingiberaceae plants. Paradol is an effective inhibitor of tumor promotion in mouse skin carcinogenesis, binds to cyclooxygenase (COX)-2 active site.
piceol
INTERNAL_ID 214; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3089; ORIGINAL_PRECURSOR_SCAN_NO 3087 CONFIDENCE standard compound; INTERNAL_ID 214; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3087; ORIGINAL_PRECURSOR_SCAN_NO 3084 CONFIDENCE standard compound; INTERNAL_ID 214; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3098; ORIGINAL_PRECURSOR_SCAN_NO 3095 CONFIDENCE standard compound; INTERNAL_ID 214; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3092; ORIGINAL_PRECURSOR_SCAN_NO 3090 CONFIDENCE standard compound; INTERNAL_ID 214; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3089; ORIGINAL_PRECURSOR_SCAN_NO 3087 CONFIDENCE standard compound; INTERNAL_ID 214; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3095; ORIGINAL_PRECURSOR_SCAN_NO 3093 INTERNAL_ID 214; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3092; ORIGINAL_PRECURSOR_SCAN_NO 3090 CONFIDENCE standard compound; INTERNAL_ID 214; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3160; ORIGINAL_PRECURSOR_SCAN_NO 3158 4-Hydroxyacetophenone (P-hydroxyacetophenone) is a key hepatoprotective and choleretic compound in Artemisia capillaris and A. morrisonensis, also has an anti-hepatitis B virus effect and anti-inflammatory effect[1]. 4-Hydroxyacetophenone (P-hydroxyacetophenone) is a key hepatoprotective and choleretic compound in Artemisia capillaris and A. morrisonensis, also has an anti-hepatitis B virus effect and anti-inflammatory effect[1].
2-Nitrofluorene
D004785 - Environmental Pollutants > D000393 - Air Pollutants D009676 - Noxae > D009153 - Mutagens
Sultopride
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 > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AL - Benzamides C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent Same as: D08549
Plicamycin
Plicamycin is only found in individuals that have used or taken this drug. It is an antineoplastic antibiotic produced by Streptomyces plicatus. It has been used in the treatment of testicular cancer, Pagets disease of bone, and, rarely, the management of hypercalcemia. The manufacturer discontinued plicamycin in 2000. Plicamycin is presumed to inhibit cellular and enzymic RNA synthesis by forming a complex with DNA. Plicamycin may also lower calcium serum levels by inhibiting the effect of parathyroid hormone upon osteoclasts or by blocking the hypercalcemic action of pharmacologic doses of vitamin D. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01D - Cytotoxic antibiotics and related substances C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents C78281 - Agent Affecting Musculoskeletal System > C67439 - Bone Resorption Inhibitor D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors D004396 - Coloring Agents > D005456 - Fluorescent Dyes D000077264 - Calcium-Regulating Hormones and Agents D000970 - Antineoplastic Agents Same as: D00468
Prostaglandin D3
Prostaglandin D3 (PGD3) is a prostanoid that has been identified as an inhibitor of human platelet aggregation and as a modulator of autonomic nerve transmission. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (20:3n-6), arachidonic (20:4n-6), and eicosapentaenoic (20:5n-3) acids, through the action of cyclooxygenases-1 and -2 (COX-1 and COX-2). The reaction product of COX is the unstable endoperoxide prostaglandin H (PGH) that is further transformed into the individual prostanoids by a series of specific prostanoid synthases. Prostanoids are local-acting mediators formed and inactivated within the same or neighbouring cells prior to their release into circulation as inactive metabolites (15-keto- and 13,14-dihydroketo metabolites). Non-enzymatic peroxidation of arachidonic acid and other fatty acids in vivo can result in prostaglandin-like substances isomeric to the COX-derived prostaglandins that are termed isoprostanes. Prostanoids take part in many physiological and pathophysiological processes in practically every organ, tissue and cell, including the vascular, renal, gastrointestinal and reproductive systems. Their activities are mediated through prostanoid-specific receptors and intracellular signalling pathways, whilst their biosynthesis and action are blocked by nonsteroidal antiinflammatory drugs (NSAID). Isoprostanes are considered to be reliable markers of oxidant stress status and have been linked to inflammation, ischaemia-reperfusion, diabetes, cardiovascular disease, reproductive disorders and diabetes. (PMID: 16986207, 6252026, 6952267, 4019112, 6945633Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways. Prostaglandin D3 (PGD3) is a prostanoid that has been identified as an inhibitor of human platelet aggregation and as a modulator of autonomic nerve transmission. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (20:3n-6), arachidonic (20:4n-6), and eicosapentaenoic (20:5n-3) acids, through the action of cyclooxygenases-1 and -2 (COX-1 and COX-2). The reaction product of COX is the unstable endoperoxide prostaglandin H (PGH) that is further transformed into the individual prostanoids by a series of specific prostanoid synthases. Prostanoids are local-acting mediators formed and inactivated within the same or neighbouring cells prior to their release into circulation as inactive metabolites (15-keto- and 13,14-dihydroketo metabolites). Non-enzymatic peroxidation of arachidonic acid and other fatty acids in vivo can result in prostaglandin-like substances isomeric to the COX-derived prostaglandins that are termed isoprostanes. Prostanoids take part in many physiological and pathophysiological processes in practically every organ, tissue and cell, including the vascular, renal, gastrointestinal and reproductive systems. Their activities are mediated through prostanoid-specific receptors and intracellular signalling pathways, whilst their biosynthesis and action are blocked by nonsteroidal antiinflammatory drugs (NSAID). Isoprostanes are considered to be reliable markers of oxidant stress status and have been linked to inflammation, ischaemia-reperfusion, diabetes, cardiovascular disease, reproductive disorders and diabetes. (PMID: 16986207, 6252026, 6952267, 4019112, 6945633
Levuglandin E2
Levuglandin E2 is a levuglandin generated in the cyclooxygenase (COX) pathway. Levuglandins (LGs) and their stereo and structural isomers are extraordinarily reactive γ-ketoaldehydes that are generated by rearrangements of prostanoid endoperoxide intermediates of polyene cyclooxygenation. Their rapid adduction with biological nucleophiles results, inter alia, in pathological modifications of proteins and DNA. It also complicates their detection. Cyclooxygenase-promoted lipid oxidation is a pivotal step in the biosynthesis of an array of physiologically active metabolites. COX fosters a highly regio and stereoselective cyclooxygenation of arachidonic acid (AA) to deliver a single, enantiomerically pure endoperoxide, PGH2, that is a branch point in the biosynthesis of numerous hormone-like mediators of cellular activities. Spontaneous rearrangements of PGH2 were known to generate prostaglandins (PG) PGD2 and PGE2. (PMID: 15752459) [HMDB] Levuglandin E2 is a levuglandin generated in the cyclooxygenase (COX) pathway. Levuglandins (LGs) and their stereo and structural isomers are extraordinarily reactive γ-ketoaldehydes that are generated by rearrangements of prostanoid endoperoxide intermediates of polyene cyclooxygenation. Their rapid adduction with biological nucleophiles results, inter alia, in pathological modifications of proteins and DNA. It also complicates their detection. Cyclooxygenase-promoted lipid oxidation is a pivotal step in the biosynthesis of an array of physiologically active metabolites. COX fosters a highly regio and stereoselective cyclooxygenation of arachidonic acid (AA) to deliver a single, enantiomerically pure endoperoxide, PGH2, that is a branch point in the biosynthesis of numerous hormone-like mediators of cellular activities. Spontaneous rearrangements of PGH2 were known to generate prostaglandins (PG) PGD2 and PGE2. (PMID: 15752459).
FA 11:1
An undecenoic acid having its double bond in the 10-position. It is derived from castor oil and is used for the treatment of skin problems. D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use C254 - Anti-Infective Agent > C514 - Antifungal Agent Same as: D02159 10-Undecenoic acid is used as a starting agent in the synthesis of Pheromone (11Z)-hexadecenal. 10-Undecenoic acid is used as a starting agent in the synthesis of Pheromone (11Z)-hexadecenal.
Mirex
Mirex is a chlorinated hydrocarbon that was commercialized as an insecticide and later banned because of its impact on the environment. This white crystalline odorless solid is a derivative of cyclopentadiene. It was popularized to control fire ants but by virtue of its chemical robustness and lipophilicity it was recognized as a bioaccumulative pollutant. Ironically, the spread of the red imported fire ant was actually encouraged by the use of Mirex, which also kills native ants that are highly competitive with the fire ants. The United States Environmental Protection Agency prohibited its use in 1976.
2,4,6-Trichloro-4-biphenylol
D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls
2,3,4,5-Tetrachloro-4'-biphenylol
D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls
4-Biphenylol
CONFIDENCE standard compound; INTERNAL_ID 1154; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4839; ORIGINAL_PRECURSOR_SCAN_NO 4835 CONFIDENCE standard compound; INTERNAL_ID 1154; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4862; ORIGINAL_PRECURSOR_SCAN_NO 4859 CONFIDENCE standard compound; INTERNAL_ID 1154; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4882; ORIGINAL_PRECURSOR_SCAN_NO 4877 CONFIDENCE standard compound; INTERNAL_ID 1154; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4893; ORIGINAL_PRECURSOR_SCAN_NO 4890 CONFIDENCE standard compound; INTERNAL_ID 1154; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4872; ORIGINAL_PRECURSOR_SCAN_NO 4871 CONFIDENCE standard compound; INTERNAL_ID 1154; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4890; ORIGINAL_PRECURSOR_SCAN_NO 4887
2,2',4,4'-Tetrachlorobiphenyl
2,2',4,4'-tetrachlorobiphenyl is a tetrachlorobiphenyl that is biphenyl in which each of the phenyl groups is substituted at positions 2 and 4 by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene. D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls
equilenin
A 3-hydroxy steroid that is estrone which carries two double bonds at positions 6 and 8. It is found in the urine of pregnant mares and extensively used for estrogen replacement therapy in postmenopausal women. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
Heptachlor exo-epoxide
D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
Bisphenol A dimethacrylate
2,2,4,6-Tetrachloro-4-biphenylol
D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls
4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl
D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls
Benzyl 4-hydroxybenzoate
CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9646; ORIGINAL_PRECURSOR_SCAN_NO 9641 CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9607; ORIGINAL_PRECURSOR_SCAN_NO 9606 CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9641; ORIGINAL_PRECURSOR_SCAN_NO 9638 DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; CONFIDENCE standard compound; INTERNAL_ID 780; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9646; ORIGINAL_PRECURSOR_SCAN_NO 9641 CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4398; ORIGINAL_PRECURSOR_SCAN_NO 4397 CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4338; ORIGINAL_PRECURSOR_SCAN_NO 4336 CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4375; ORIGINAL_PRECURSOR_SCAN_NO 4373 CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4383; ORIGINAL_PRECURSOR_SCAN_NO 4379 CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9614; ORIGINAL_PRECURSOR_SCAN_NO 9611 CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4381; ORIGINAL_PRECURSOR_SCAN_NO 4379 CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9638; ORIGINAL_PRECURSOR_SCAN_NO 9635 CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9642; ORIGINAL_PRECURSOR_SCAN_NO 9638 CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4357; ORIGINAL_PRECURSOR_SCAN_NO 4355 D010592 - Pharmaceutic Aids > D011310 - Preservatives, Pharmaceutical > D010226 - Parabens Same as: D07518
3-Amino-1-methyl-5H-pyrido[4,3-b]indole
3-Amino-1-methyl-5H-pyrido[4,3-b]indole is isolated from protein pyrolysates contg. tryptophan. Mutagenic potential food contaminant. Isolated from protein pyrolysates contg. tryptophan. Mutagenic potential food contaminant. D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens
2-Hydroxyfluorene
2-Hydroxyfluorene (2-OHF) is a metabolite of fluorene. Fluorene is one of the most abundant polycyclic aromatic hydrocarbons (PAHs) throughout the gas phase in the environment, especially in tobacco smoke condensate. 2-OHF is an effective biomarker for evaluating the exposure to PAHs from smoking. It has been found in urine [HMDB] 2-Hydroxyfluorene (2-OHF) is a metabolite of fluorene. Fluorene is one of the most abundant polycyclic aromatic hydrocarbons (PAHs) throughout the gas phase in the environment, especially in tobacco smoke condensate. 2-OHF is an effective biomarker for evaluating the exposure to PAHs from smoking. It has been found in urine. CONFIDENCE standard compound; INTERNAL_ID 1094; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4793; ORIGINAL_PRECURSOR_SCAN_NO 4790 CONFIDENCE standard compound; INTERNAL_ID 1094; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4811; ORIGINAL_PRECURSOR_SCAN_NO 4806 CONFIDENCE standard compound; INTERNAL_ID 1094; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4829; ORIGINAL_PRECURSOR_SCAN_NO 4826 CONFIDENCE standard compound; INTERNAL_ID 1094; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4796; ORIGINAL_PRECURSOR_SCAN_NO 4793 CONFIDENCE standard compound; INTERNAL_ID 1094; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4823; ORIGINAL_PRECURSOR_SCAN_NO 4821 CONFIDENCE standard compound; INTERNAL_ID 1094; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4758; ORIGINAL_PRECURSOR_SCAN_NO 4754
Tetrachlorobisphenol A
CONFIDENCE standard compound; INTERNAL_ID 547; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5355; ORIGINAL_PRECURSOR_SCAN_NO 5350 CONFIDENCE standard compound; INTERNAL_ID 547; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5349; ORIGINAL_PRECURSOR_SCAN_NO 5347 CONFIDENCE standard compound; INTERNAL_ID 547; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5353; ORIGINAL_PRECURSOR_SCAN_NO 5351 CONFIDENCE standard compound; INTERNAL_ID 547; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5359; ORIGINAL_PRECURSOR_SCAN_NO 5357 CONFIDENCE standard compound; INTERNAL_ID 547; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5328; ORIGINAL_PRECURSOR_SCAN_NO 5327
1,2,4-Trimethylbenzene
1,2,4-trimethylbenzene, also known as pseudocumene or psi-cumene, belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene. 1,2,4-trimethylbenzene is a plastic tasting compound found in black walnut and corn, which makes 1,2,4-trimethylbenzene a potential biomarker for the consumption of these food products. 1,2,4-trimethylbenzene can be found primarily in urine. 1,2,4-trimethylbenzene exists in all eukaryotes, ranging from yeast to humans. 1,2,4-trimethylbenzene is a non-carcinogenic (not listed by IARC) potentially toxic compound. 1,2,4-Trimethylbenzene is a colorless liquid with chemical formula C9H12. It is a flammable aromatic hydrocarbon with a strong odor. It occurs naturally in coal tar and petroleum (about 3\\%). It is nearly insoluble in water, but well-soluble in ethanol, diethyl ether, and benzene.
9-Hydroxybenzo[a]pyrene
9-Hydroxybenzo[a]pyrene, also known as benzo[Def]chrysen-9-ol or 9-hydroxybenzo(a)Pyrene, 3H-labeled, is classified as a member of the Benzopyrenes. Benzopyrenes are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. 9-Hydroxybenzo[a]pyrene is considered to be practically insoluble (in water) and acidic
(±)-2,4,6-Triphenyl-1-hexene
Styrene trimer. Present as an impurity in polystyrene food containers and other products - liberated on heating. Styrene trimer. Present as an impurity in polystyrene food containers and other products - liberated on heating
2,4-Diphenyl-1-butene
2,4-Diphenyl-1-butene is a styrene dimer. Present as an impurity in polystyrene food containers and other products - liberated on heatin
Aceteugenol
Aceteugenol, also known as eugenol acetate, belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Aceteugenol is an extremely weak basic (essentially neutral) compound (based on its pKa). Aceteugenol is a sweet-, carnation-, and clove-tasting compound. Outside of the human body, aceteugenol is found, on average, in the highest concentration in a few different foods, such as cloves, Ceylon cinnamons, and sweet bay. Aceteugenol has also been detected, but not quantified in, several different foods, such as nutmegs, herbs and spices, cumins, star anises, and lemon balms. This could make aceteugenol a potential biomarker for the consumption of these foods. Aceteugenol is a flavouring agent found in Caraway, oil of clove (Syzygium aromaticum), cinnamon leaf (Cinnamomum verum), and other essential oils. Flavouring agent. Found in oil of clove (Syzygium aromaticum), cinnamon leaf (Cinnamomum verum) and other essential oils Eugenol acetate (Eugenyl acetate), a major phytochemical constituent of the essential oil exhibits antibacterial, antioxidant, and anti-virulence activities. Eugenol acetate (Eugenyl acetate), a phytochemical in clove essential oil, against clinical isolates of Candida albicans, Candida parapsilosis, Candida tropicalis, and Candida glabrata. Eugenol acetate (Eugenyl acetate), a major phytochemical constituent of the essential oil exhibits antibacterial, antioxidant, and anti-virulence activities. Eugenol acetate (Eugenyl acetate), a phytochemical in clove essential oil, against clinical isolates of Candida albicans, Candida parapsilosis, Candida tropicalis, and Candida glabrata.
Karphos
CONFIDENCE standard compound; INTERNAL_ID 790; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9696; ORIGINAL_PRECURSOR_SCAN_NO 9695 CONFIDENCE standard compound; INTERNAL_ID 790; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9735; ORIGINAL_PRECURSOR_SCAN_NO 9730 CONFIDENCE standard compound; INTERNAL_ID 790; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9644; ORIGINAL_PRECURSOR_SCAN_NO 9642 CONFIDENCE standard compound; INTERNAL_ID 790; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9682; ORIGINAL_PRECURSOR_SCAN_NO 9680 CONFIDENCE standard compound; INTERNAL_ID 790; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9725; ORIGINAL_PRECURSOR_SCAN_NO 9724 CONFIDENCE standard compound; INTERNAL_ID 790; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9709; ORIGINAL_PRECURSOR_SCAN_NO 9708
Estradiol Cypionate
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 COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents Same as: D04063 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
ICI 164384
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
Benzo[a]pyrene-7,8-diol
This compound belongs to the family of Pyrenes. These are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.
SR 12813
D050071 - Bone Density Conservation Agents > D004164 - Diphosphonates SR12813 (GW 485801) is an inhibitor of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA) reductase, with an IC50 value of 0.85 μM[1][2]. SR12813 is also an efficient agonist of human pregnane X receptor (hPXR). SR12813 can strongly bind to hPXR but not to mouse PXR (mPXR)[3].
DHA ethyl ester
C26170 - Protective Agent > C275 - Antioxidant
5-Acetylamino-6-formylamino-3-methyluracil
5-Acetylamino-6-formylamino-3-methyluracil participates in Caffeine metabolism. 5-Acetylamino-6-formylamino-3-methyluracil is converted from paraxanthine via arylamine N-acetyltransferase [EC:2.3.1.5] [HMDB] 5-Acetylamino-6-formylamino-3-methyluracil participates in Caffeine metabolism. 5-Acetylamino-6-formylamino-3-methyluracil is converted from paraxanthine via arylamine N-acetyltransferase [EC:2.3.1.5].
4-Hydroxyretinoic acid
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
Lividomycin
C784 - Protein Synthesis Inhibitor > C2363 - Aminoglycoside Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic
Mecoprop
CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8420 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
ST 19:2;O3
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
Dihydro-resveratrol
Dihydroresveratrol is a stilbenol that is 1,1-ethane-1,2-diyldibenzene with hydroxy groups at positions 1, 3 and 4. It has a role as a xenobiotic metabolite and a plant metabolite. Dihydroresveratrol is a natural product found in Blasia pusilla, Dioscorea dumetorum, and other organisms with data available. A stilbenol that is 1,1-ethane-1,2-diyldibenzene with hydroxy groups at positions 1, 3 and 4. Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1]. Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1].
Khellin
Khellin is a furanochrome in which the basic tricyclic skeleton is substituted at positions 4 and 9 with methoxy groups and at position 7 with a methyl group. A major constituent of the plant Ammi visnaga it is a herbal folk medicine used for various illnesses, its main effect being as a vasodilator. It has a role as a vasodilator agent, a bronchodilator agent, an anti-asthmatic agent and a cardiovascular drug. It is an organic heterotricyclic compound, an oxacycle and a furanochromone. It is functionally related to a 5H-furo[3,2-g]chromen-5-one. Khellin is a natural product found in Ammi visnaga, Annona muricata, and other organisms with data available. A vasodilator that also has bronchodilatory action. It has been employed in the treatment of angina pectoris, in the treatment of asthma, and in conjunction with ultraviolet light A, has been tried in the treatment of vitiligo. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1024) See also: Visnaga daucoides fruit (part of). D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents Khellin is a furochromone that can be isolated from Ammi visnuga L.. Khellin is an EGFR inhibitor with an IC50 of 0.15 μM. Khelline has anti-proliferative activity in vitro. Khellin has antispasmodic and coronary vasodilator effects[1][2]. Khellin is a furochromone that can be isolated from Ammi visnuga L.. Khellin is an EGFR inhibitor with an IC50 of 0.15 μM. Khelline has anti-proliferative activity in vitro. Khellin has antispasmodic and coronary vasodilator effects[1][2].
Visnagin
Visnagin is a furanochromone that is furo[3,2-g]chromen-5-one which is substituted at positions 4 and 7 by methoxy and methyl groups, respectively. Found in the toothpick-plant, Ammi visnaga. It has a role as a phytotoxin, an EC 1.1.1.37 (malate dehydrogenase) inhibitor, a vasodilator agent, an antihypertensive agent, an anti-inflammatory agent and a plant metabolite. It is a furanochromone, an aromatic ether and a polyketide. It is functionally related to a 5H-furo[3,2-g]chromen-5-one. Visnagin is a natural product found in Ammi visnaga, Musineon divaricatum, and Actaea dahurica with data available. A furanochromone that is furo[3,2-g]chromen-5-one which is substituted at positions 4 and 7 by methoxy and methyl groups, respectively. Found in the toothpick-plant, Ammi visnaga. D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins Visnagin, an antioxidant furanocoumarin derivative, possess anti-inflammatory and analgesic properties. Visnagin has substantial potential to prevent Cerulein induced acute pancreatitis (AP). Visnagin possess promising vasodilator effects in vascular smooth muscles[1][2]. Visnagin, an antioxidant furanocoumarin derivative, possess anti-inflammatory and analgesic properties. Visnagin has substantial potential to prevent Cerulein induced acute pancreatitis (AP). Visnagin possess promising vasodilator effects in vascular smooth muscles[1][2].
Vasicine
1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazolin-3-ol is a member of quinazolines. (±)-Vasicine is the racemate of Vasicine. Vasicine (Peganine) significantly inhibits H+-K+-ATPase activity?in vitro?with an IC50 of 73.47?μg/mL. Anti-ulcer activity. Vasicine shows significant anti-secretory, antioxidant and?cytoprotective?effect[1].
4\\%27,7-Dihydroxyflavone
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].
skrofulein
Cirsimaritin is a dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5 and 4 respectively. It is a dimethoxyflavone and a dihydroxyflavone. It is functionally related to a flavone. Cirsimaritin is a natural product found in Achillea santolina, Schoenia cassiniana, and other organisms with data available. See also: Tangerine peel (part of).
6-Hydroxymelatonin
6-Hydroxymelatonin, also known as lopac-H-0627, belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. 6-Hydroxymelatonin is considered to be a practically insoluble (in water) and relatively neutral molecule. 6-Hydroxymelatonin has been found in human liver and kidney tissues, and has also been detected in multiple biofluids, such as urine and blood. Within the cell, 6-hydroxymelatonin is primarily located in the cytoplasm. 6-Hydroxymelatonin is the main primary metabolite that can be biosynthesized from melatonin through its interaction with the enzyme cytochrome P450 (CYP) 1A2 (PMID: 11452239). In humans, 6-hydroxymelatonin is involved in the tryptophan metabolism pathway. Melatonin is a hormone that is metabolized by cytochrome P450 (CYP) 1A2 to its main primary metabolite 6-hydroxymelatonin. (PMID 11452239) [HMDB]. 6-Hydroxymelatonin is found in many foods, some of which are garden onion, millet, peppermint, and apricot. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D020011 - Protective Agents > D002316 - Cardiotonic Agents D002317 - Cardiovascular Agents 6-Hydroxymelatonin is a primary metabolic of Melatonin, which is metabolized by cytochrome P450 (CYP) 1A2.
Fungizone
6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime
5,8-Dihydroxy-1,4-naphthoquinone
D000970 - Antineoplastic Agents
o-Aminoazotoluene
COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D004396 - Coloring Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Rifapentina
4-hydroxysphinganine
4-hydroxysphinganine is a member of the class of compounds known as 1,3-aminoalcohols. 1,3-aminoalcohols are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom. 4-hydroxysphinganine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4-hydroxysphinganine can be found in a number of food items such as fenugreek, citrus, chestnut, and boysenberry, which makes 4-hydroxysphinganine a potential biomarker for the consumption of these food products.
3-Hydroxyphenylacetic acid
A monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group. COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS 3-Hydroxyphenylacetic acid is an endogenous metabolite.
Hydroxyphenyllactic acid
Hydroxyphenyllactic acid is an antifungal metabolite.
Fargesin
Fargesin is a lignan. Planinin is a natural product found in Piper mullesua and Magnolia coco with data available. (+/-)-Fargesin is a natural product found in Piper mullesua, Aristolochia cymbifera, and other organisms with data available. Fargesin is a bioactive neolignan isolated from magnolia plants, with antihypertensive and anti-inflammatory effects[1][2][3]. Fargesin is a bioactive neolignan isolated from magnolia plants, with antihypertensive and anti-inflammatory effects[1][2][3].
ginkgolide A
Bitter principle from Ginkgo biloba (ginkgo). Ginkgolide A is found in ginkgo nuts and fats and oils. relative retention time with respect to 9-anthracene Carboxylic Acid is 0.715 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.712 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.714 Ginkgolide A is a highly active PAF antagonist cage molecule that is isolated from the leaves of the Ginkgo biloba tree. Shows potential in a wide variety of inflammatory and immunological disorders. ginkgolide-A is a natural product found in Ginkgo biloba and Machilus wangchiana with data available. See also: Ginkgo (part of). Ginkgolide A (BN-52020) is an extract from in Ginkgo biloba and a g-aminobutyric acid (GABA) antagonist. Ginkgolide A (BN-52020) is an extract from in Ginkgo biloba and a g-aminobutyric acid (GABA) antagonist. Ginkgolide A (BN-52020) is an extract from in Ginkgo biloba and a g-aminobutyric acid (GABA) antagonist.
Ginkgolide A
9H-1,7a-(Epoxymethano)-1H,6aH-cyclopenta[c]furo[2,3-b]furo[3,2:3,4]cyclopenta[1,2-d]furan-5,9,12(4H)-trione, 3-tert-butylhexahydro-4,7b-dihydroxy-8-methyl- is a diterpene lactone. Ginkgolide A is a natural product found in Ginkgo biloba with data available. Ginkgolide A is found in fats and oils. Ginkgolide A is a bitter principle from Ginkgo biloba (ginkgo). Ginkgolide A (BN-52020) is an extract from in Ginkgo biloba and a g-aminobutyric acid (GABA) antagonist. Ginkgolide A (BN-52020) is an extract from in Ginkgo biloba and a g-aminobutyric acid (GABA) antagonist. Ginkgolide A (BN-52020) is an extract from in Ginkgo biloba and a g-aminobutyric acid (GABA) antagonist.
4-Methoxybenzaldehyde
4-Methoxybenzaldehyde, also known as 4-anisaldehyde or p-formylanisole, belongs to the class of organic compounds known as benzoyl derivatives, with the chemical formula CH3OC6H4CHO. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). Anisaldehyde is prepared commercially by oxidation of 4-methoxytoluene (p-cresyl methyl ether) using manganese dioxide to convert a methyl group to the aldehyde group. 4-Methoxybenzaldehyde is a sweet, almond, and anise tasting compound. 4-Methoxybenzaldehyde can be found, on average, in the highest concentration within a few different foods, such as cumins, star anises, and fennels. 4-Methoxybenzaldehyde has also been detected, but not quantified, in several different foods, such as cornmints, anises, herbs and spices, tarragons, and tea. The related ortho isomer has a scent of licorice. It is a colorless liquid with a strong aroma. A solution of para-anisaldehyde in acid and ethanol is a useful stain in thin layer chromatography. Different chemical compounds on the plate can give different colors, allowing easy distinction. It is used as an intermediate in the synthesis of other compounds important in pharmaceuticals and perfumery. P-methoxybenzaldehyde is a member of the class of benzaldehydes consisting of benzaldehyde itself carrying a methoxy substituent at position 4. It has a role as an insect repellent, a human urinary metabolite, a plant metabolite and a bacterial metabolite. 4-Methoxybenzaldehyde is a natural product found in Vanilla pompona, Solidago odora, and other organisms with data available. See also: Anise Oil (part of). Found in anise oil, fennel and vanilla. Flavouring ingredient 4-Methoxybenzaldehyde is a naturally occurring fragrant phenolic compound. 4-Methoxybenzaldehyde has been found in many plant species including horseradish, anise, star anise. 4-Methoxybenzaldehyde is a possible neurotoxicant and it has shown effects that include mortality, attractancy, and interference with host seeking [1]. 4-Methoxybenzaldehyde is a naturally occurring fragrant phenolic compound. 4-Methoxybenzaldehyde has been found in many plant species including horseradish, anise, star anise. 4-Methoxybenzaldehyde is a possible neurotoxicant and it has shown effects that include mortality, attractancy, and interference with host seeking [1].
Urocanic acid
An alpha,beta-unsaturated monocarboxylic acid that is prop-2-enoic acid substituted by a 1H-imidazol-4-yl group at position 3. It is a metabolite of hidtidine. Urocanic acid is an intermediate in the catabolism of L-histidine.; Urocanic is a breakdown (deamination) product of histidine. In the liver, urocanic acid is an intermediate in the conversion of histidine to glutamic acid, whereas in the epidermis, it accumulates and may be both a UV protectant and an immunoregulator. Urocanic acid (UA) exists as a trans isomer (t-UA, approximately 30 mg/cm2) in the uppermost layer of the skin (stratum corneum). t-UA is formed as the cells of the second layer of skin become metabolically inactive. During this process, proteins and membranes degrade, histidine is released, and histidase (histidine ammonia lyase) catalyzes the deamination of histidine to form t-UA. t-UA accumulates in the epidermis until removal by either the monthly skin renewal cycle or sweat. Upon absorption of UV light, the naturally occurring t-UA isomerizes to its cis form, c-UA. Because DNA lesions (e.g., pyrimidine dimers) in the lower epidermis can result from UV-B absorption, initial research proposed that t-UA acted as a natural sunscreen absorbing UV-B in the stratum corneum before the damaging rays could penetrate into lower epidermal zones. Researchers have found that c-UA also suppresses contact hypersensitivity and delayed hypersensitivity, reduces the Langerhans cell count in the epidermis, prolongs skin-graft survival time, and affects natural killer cell activity. Urocanic acid is found in mung bean. C308 - Immunotherapeutic Agent relative retention time with respect to 9-anthracene Carboxylic Acid is 0.055 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.054 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.053 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.052 Urocanic acid, produced in the upper layers of mammalian skin, is a major absorber of ultraviolet radiation (UVR). Urocanic acid, produced in the upper layers of mammalian skin, is a major absorber of ultraviolet radiation (UVR).
(+)-Fargesin
Constituent of Artemisia absinthium (wormwood). (+)-Fargesin is found in alcoholic beverages and herbs and spices. (+)-Spinescin is found in herbs and spices. (+)-Spinescin is a constituent of sassafras root. Kobusin is a bisepoxylignan isolated from the Pnonobio biondii Pamp. Kobusin is an activator of CFTR and CaCCgie chloride channels and a inhibitor of ANO1/CaCC (calcium-activated chloride channel) channel[1][2]. Kobusin is a bisepoxylignan isolated from the Pnonobio biondii Pamp. Kobusin is an activator of CFTR and CaCCgie chloride channels and a inhibitor of ANO1/CaCC (calcium-activated chloride channel) channel[1][2].
5-Methoxytryptamine
A member of the class of tryptamines that is the methyl ether derivative of serotonin.
Liquiritigenin
Origin: Plant; Formula(Parent): C15H12O4; Bottle Name:Liquiritigenin; PRIME Parent Name:4,7-Dihydroxyflavanone; PRIME in-house No.:T0084, Pyrans Bottle Name:Liquiritigenin; Origin: Plant; Formula(Parent): C15H12O4; PRIME Parent Name:4,7-Dihydroxyflavanone; PRIME in-house No.:T0084, Pyrans Liquiritigenin, a flavanone isolated from Glycyrrhiza uralensis, is a highly selective estrogen receptor β (ERβ) agonist with an EC50 of 36.5 nM for activation of the ERE tk-Luc. Liquiritigenin, a flavanone isolated from Glycyrrhiza uralensis, is a highly selective estrogen receptor β (ERβ) agonist with an EC50 of 36.5 nM for activation of the ERE tk-Luc.
4,7-Dihydroxyflavone
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].
Dtxcid6021115
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
Harmolol
A harmala alkaloid in which the harman skeleton is hydroxy-substituted at C-7 and has been reduced across the 3,4 bond. relative retention time with respect to 9-anthracene Carboxylic Acid is 0.398 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.395 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.387 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.386
Thujone
α-Thujone is a monoterpene isolated from Thuja occidentalis essential oil with potent anti-tumor activities. α-Thujone is a reversible modulator of the GABA type A receptor and the IC50 for α-Thujone is 21 μM in suppressing the GABA-induced currents. α-Thujone induces ROS accumulation-dependent cytotoxicity, also induces cell apoptosis and autophagy. α-Thujone has antinociceptive, insecticidal, and anthelmintic activity, and easily penetrates the blood-brain barrier[1][2][3]. α-Thujone is a monoterpene isolated from Thuja occidentalis essential oil with potent anti-tumor activities. α-Thujone is a reversible modulator of the GABA type A receptor and the IC50 for α-Thujone is 21 μM in suppressing the GABA-induced currents. α-Thujone induces ROS accumulation-dependent cytotoxicity, also induces cell apoptosis and autophagy. α-Thujone has antinociceptive, insecticidal, and anthelmintic activity, and easily penetrates the blood-brain barrier[1][2][3]. α-Thujone is a monoterpene isolated from Thuja occidentalis essential oil with potent anti-tumor activities. α-Thujone is a reversible modulator of the GABA type A receptor and the IC50 for α-Thujone is 21 μM in suppressing the GABA-induced currents. α-Thujone induces ROS accumulation-dependent cytotoxicity, also induces cell apoptosis and autophagy. α-Thujone has antinociceptive, insecticidal, and anthelmintic activity, and easily penetrates the blood-brain barrier[1][2][3].
Lividomycin A
A member of the class of lividomycins that is lividomycin B in which position 4 of the diamino-L-idopyranosyl moiety has been converted into its alpha-D-mannopyranoside. C784 - Protein Synthesis Inhibitor > C2363 - Aminoglycoside Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic
Allocryptopine
Allocryptopine is a dibenzazecine alkaloid, an organic heterotetracyclic compound, a tertiary amino compound, a cyclic ketone, a cyclic acetal and an aromatic ether. Allocryptopine is a natural product found in Zanthoxylum beecheyanum, Berberis integerrima, and other organisms with data available. See also: Sanguinaria canadensis root (part of). IPB_RECORD: 788; CONFIDENCE confident structure Allocryptopine, a derivative of tetrahydropalmatine, is extracted from Macleaya cordata (Thunb.) Pers. Papaveraceae. Allocryptopine has antiarrhythmic effects and potently blocks human ether-a-go-go related gene (hERG) current[1][2]. Allocryptopine, a derivative of tetrahydropalmatine, is extracted from Macleaya cordata (Thunb.) Pers. Papaveraceae. Allocryptopine has antiarrhythmic effects and potently blocks human ether-a-go-go related gene (hERG) current[1][2].
Carene
(+)-car-3-ene is a car-3-ene (3,7,7-trimethylbicyclo[4.1.0]hept-3-ene) that has S configuration at position 1 and R configuration at position 6. It is an enantiomer of a (-)-car-3-ene. (+)-3-Carene is a natural product found in Molopospermum peloponnesiacum, Kippistia suaedifolia, and other organisms with data available.
2'-Hydroxygenistein
2-hydroxygenistein is a hydroxyisoflavone that is genistein substituted by an additional hydroxy group at position 2. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is functionally related to a genistein. It is a conjugate acid of a 2-hydroxygenistein(1-). 2-Hydroxygenistein is a natural product found in Crotalaria lachnophora, Vigna radiata, and other organisms with data available. Isolated from Cajanus cajan (pigeon pea), Dolichos biflorus (papadi), Lablab niger (hyacinth bean), Phaseolus vulgaris (kidney bean) and Phaseolus coccineus (scarlet runner bean). 2-Hydroxygenistein is found in many foods, some of which are pulses, walnut, saskatoon berry, and garden tomato (variety). 2-Hydroxygenistein is found in adzuki bean. 2-Hydroxygenistein is isolated from Cajanus cajan (pigeon pea), Dolichos biflorus (papadi), Lablab niger (hyacinth bean), Phaseolus vulgaris (kidney bean) and Phaseolus coccineus (scarlet runner bean). A hydroxyisoflavone that is genistein substituted by an additional hydroxy group at position 2. It has been isolated from Crotalaria lachnophora.
2-Methylanthraquinone
2-methylanthraquinone is an anthraquinone that is 9,10-anthraquinone in which the hydrogen at position 2 is substituted by a methyl group. It is functionally related to a 9,10-anthraquinone. 2-Methylanthraquinone is a natural product found in Clausena heptaphylla, Ophiorrhiza pumila, and other organisms with data available. Tectoquinone (2-Methylanthraquinone) is a SARSCoV-2 main protease inhibitor against COVID-19. Tectoquinone exhibits strong mosquito larvicidal activity with the LC50 values of 3.3 and 5.4 μg/ml against A. aegypti and A. albopictus in 24 h, respectively[1][2]. Tectoquinone (2-Methylanthraquinone) is a SARSCoV-2 main protease inhibitor against COVID-19. Tectoquinone exhibits strong mosquito larvicidal activity with the LC50 values of 3.3 and 5.4 μg/ml against A. aegypti and A. albopictus in 24 h, respectively[1][2].
Licoisoflavone A
Licoisoflavone A is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2 and 4 and a prenyl group at position 3. It has a role as a metabolite. Licoisoflavone A is a natural product found in Sophora moorcroftiana, Lupinus texensis, and other organisms with data available. See also: Glycyrrhiza Glabra (part of). A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2 and 4 and a prenyl group at position 3. Constituent of Phaseolus vulgaris (kidney bean). Licoisoflavone A is found in many foods, some of which are yellow wax bean, common bean, white lupine, and green bean. Licoisoflavone A is found in common bean. Licoisoflavone A is a constituent of Phaseolus vulgaris (kidney bean). Licoisoflavone A is an isoflavone[1]. Licoisoflavone A inhibits lipid peroxidation with an IC50 of 7.2 μM[1]. Licoisoflavone A is an isoflavone[1]. Licoisoflavone A inhibits lipid peroxidation with an IC50 of 7.2 μM[1].
7-Hydroxy-2-phenyl-4H-1-benzopyran-4-one
7-hydroxyflavone is a hydroxyflavonoid in which the flavone nucleus is substituted at position 7 by a hydroxy group. 7-Hydroxyflavone is a natural product found in Lawsonia inermis, Berberis dictyota, and other organisms with data available. 7-Hydroxyflavone is a flavonoid isolated from Clerodendrum phlomidis, with anti-inflammatory activity. 7-Hydroxyflavone protects renal cells from nicotine (NIC)-associated cytotoxicity via the ERK/Nrf2/HO-1 pathway[1][2]. 7-Hydroxyflavone is a flavonoid isolated from Clerodendrum phlomidis, with anti-inflammatory activity. 7-Hydroxyflavone protects renal cells from nicotine (NIC)-associated cytotoxicity via the ERK/Nrf2/HO-1 pathway[1][2]. 7-Hydroxyflavone. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=6665-86-7 (retrieved 2024-10-18) (CAS RN: 6665-86-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
Aceteugenol
Aceteugenol, also known as eugenol acetate, belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Aceteugenol is an extremely weak basic (essentially neutral) compound (based on its pKa). Aceteugenol is a sweet-, carnation-, and clove-tasting compound. Outside of the human body, aceteugenol is found, on average, in the highest concentration in a few different foods, such as cloves, Ceylon cinnamons, and sweet bay. Aceteugenol has also been detected, but not quantified in, several different foods, such as nutmegs, herbs and spices, cumins, star anises, and lemon balms. This could make aceteugenol a potential biomarker for the consumption of these foods. Aceteugenol is a flavouring agent found in Caraway, oil of clove (Syzygium aromaticum), cinnamon leaf (Cinnamomum verum), and other essential oils. Acetyleugenol is a member of phenols and a benzoate ester. Acetyleugenol is a natural product found in Myrtus communis, Illicium verum, and other organisms with data available. See also: Clove Oil (part of). Flavouring agent. Found in oil of clove (Syzygium aromaticum), cinnamon leaf (Cinnamomum verum) and other essential oils Eugenol acetate (Eugenyl acetate), a major phytochemical constituent of the essential oil exhibits antibacterial, antioxidant, and anti-virulence activities. Eugenol acetate (Eugenyl acetate), a phytochemical in clove essential oil, against clinical isolates of Candida albicans, Candida parapsilosis, Candida tropicalis, and Candida glabrata. Eugenol acetate (Eugenyl acetate), a major phytochemical constituent of the essential oil exhibits antibacterial, antioxidant, and anti-virulence activities. Eugenol acetate (Eugenyl acetate), a phytochemical in clove essential oil, against clinical isolates of Candida albicans, Candida parapsilosis, Candida tropicalis, and Candida glabrata.
Piceol
4-hydroxyacetophenone is a monohydroxyacetophenone carrying a hydroxy substituent at position 4. It has a role as a plant metabolite, a fungal metabolite and a mouse metabolite. 4-Hydroxyacetophenone is a natural product found in Ficus erecta var. beecheyana, Artemisia ordosica, and other organisms with data available. A monohydroxyacetophenone carrying a hydroxy substituent at position 4. 4-Hydroxyacetophenone (P-hydroxyacetophenone) is a key hepatoprotective and choleretic compound in Artemisia capillaris and A. morrisonensis, also has an anti-hepatitis B virus effect and anti-inflammatory effect[1]. 4-Hydroxyacetophenone (P-hydroxyacetophenone) is a key hepatoprotective and choleretic compound in Artemisia capillaris and A. morrisonensis, also has an anti-hepatitis B virus effect and anti-inflammatory effect[1].
4-Methoxybenzaldehyde
4-Methoxybenzaldehyde, also known as 4-anisaldehyde or p-formylanisole, belongs to the class of organic compounds known as benzoyl derivatives, with the chemical formula CH3OC6H4CHO. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). Anisaldehyde is prepared commercially by oxidation of 4-methoxytoluene (p-cresyl methyl ether) using manganese dioxide to convert a methyl group to the aldehyde group. 4-Methoxybenzaldehyde is a sweet, almond, and anise tasting compound. 4-Methoxybenzaldehyde can be found, on average, in the highest concentration within a few different foods, such as cumins, star anises, and fennels. 4-Methoxybenzaldehyde has also been detected, but not quantified, in several different foods, such as cornmints, anises, herbs and spices, tarragons, and tea. The related ortho isomer has a scent of licorice. It is a colorless liquid with a strong aroma. A solution of para-anisaldehyde in acid and ethanol is a useful stain in thin layer chromatography. Different chemical compounds on the plate can give different colors, allowing easy distinction. It is used as an intermediate in the synthesis of other compounds important in pharmaceuticals and perfumery. P-methoxybenzaldehyde is a member of the class of benzaldehydes consisting of benzaldehyde itself carrying a methoxy substituent at position 4. It has a role as an insect repellent, a human urinary metabolite, a plant metabolite and a bacterial metabolite. 4-Methoxybenzaldehyde is a natural product found in Vanilla pompona, Solidago odora, and other organisms with data available. See also: Anise Oil (part of). Found in anise oil, fennel and vanilla. Flavouring ingredient 4-Methoxybenzaldehyde is a naturally occurring fragrant phenolic compound. 4-Methoxybenzaldehyde has been found in many plant species including horseradish, anise, star anise. 4-Methoxybenzaldehyde is a possible neurotoxicant and it has shown effects that include mortality, attractancy, and interference with host seeking [1]. 4-Methoxybenzaldehyde is a naturally occurring fragrant phenolic compound. 4-Methoxybenzaldehyde has been found in many plant species including horseradish, anise, star anise. 4-Methoxybenzaldehyde is a possible neurotoxicant and it has shown effects that include mortality, attractancy, and interference with host seeking [1].
nitrazepam
A 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one which is substituted at positions 5 and 7 by phenyl and nitro groups, respectively. It is used as a hypnotic for the short-term management of insomnia and for the treatment of epileptic spasms in infants (Wests syndrome). 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 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 C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants CONFIDENCE standard compound; INTERNAL_ID 1535
2-AMINOBENZIMIDAZOLE
A member of the class of benzimidazoles that is benzimidazole in which the hydrogen at position 2 is replaced by an amino group. CONFIDENCE standard compound; INTERNAL_ID 2240 CONFIDENCE standard compound; INTERNAL_ID 2003
fenthion
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
Flusilazole
D016573 - Agrochemicals D010575 - Pesticides CONFIDENCE standard compound; EAWAG_UCHEM_ID 97
Fenpropimorph
D016573 - Agrochemicals D010575 - Pesticides CONFIDENCE standard compound; INTERNAL_ID 4023 CONFIDENCE standard compound; EAWAG_UCHEM_ID 146
Terbutylazine
CONFIDENCE standard compound; EAWAG_UCHEM_ID 284 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
Myclobutanil
D016573 - Agrochemicals D010575 - Pesticides CONFIDENCE standard compound; EAWAG_UCHEM_ID 2957
3-Indolecarboxylic acid
An indole-3-carboxylic acid carrying a carboxy group at position 3. Acquisition and generation of the data is financially supported in part by CREST/JST. IPB_RECORD: 2301; CONFIDENCE confident structure Indole-3-carboxylic acid is a normal urinary indolic tryptophan metabolite and has been found elevated in patients with liver diseases[1][2]. Indole-3-carboxylic acid is a normal urinary indolic tryptophan metabolite and has been found elevated in patients with liver diseases[1][2].
undecenoic acid
D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use C254 - Anti-Infective Agent > C514 - Antifungal Agent 10-Undecenoic acid is used as a starting agent in the synthesis of Pheromone (11Z)-hexadecenal. 10-Undecenoic acid is used as a starting agent in the synthesis of Pheromone (11Z)-hexadecenal.
terfenadine
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].
tripelennamine
D - Dermatologicals > D04 - Antipruritics, incl. antihistamines, anesthetics, etc. > D04A - Antipruritics, incl. antihistamines, anesthetics, etc. > D04AA - Antihistamines for topical use R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AC - Substituted ethylene diamines D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D018926 - Anti-Allergic Agents
Secoisolariciresinol
Annotation level-1 D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens relative retention time with respect to 9-anthracene Carboxylic Acid is 0.816 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.813 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.806 Secoisolariciresinol is a lignan, a type of phenylpropanoids. Secoisolariciresinol is a lignan, a type of phenylpropanoids.
Oxybutynin
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.
suprofen
M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AE - Propionic acid derivatives D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors
Tolcapone
D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents D004791 - Enzyme Inhibitors > D065098 - Catechol O-Methyltransferase Inhibitors N - Nervous system > N04 - Anti-parkinson drugs > N04B - Dopaminergic agents C78272 - Agent Affecting Nervous System > C38149 - Antiparkinsonian Agent CONFIDENCE standard compound; INTERNAL_ID 273; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4727; ORIGINAL_PRECURSOR_SCAN_NO 4722 CONFIDENCE standard compound; INTERNAL_ID 273; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4810; ORIGINAL_PRECURSOR_SCAN_NO 4806 CONFIDENCE standard compound; INTERNAL_ID 273; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4841; ORIGINAL_PRECURSOR_SCAN_NO 4839 CONFIDENCE standard compound; INTERNAL_ID 273; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4812; ORIGINAL_PRECURSOR_SCAN_NO 4809 CONFIDENCE standard compound; INTERNAL_ID 273; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4900; ORIGINAL_PRECURSOR_SCAN_NO 4896 CONFIDENCE standard compound; INTERNAL_ID 273; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4752; ORIGINAL_PRECURSOR_SCAN_NO 4748
4-Hydroxyphenylpyruvic acid
A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. 4-Hydroxyphenylpyruvic acid (4-HPPA) is a keto acid. It is a product of the enzyme (R)-4-hydroxyphenyllactate dehydrogenase [EC 1.1.1.222] and is formed during tyrosine metabolism (KEGG). There are two isomers of HPPA, specifically 4HPPA and 3HPPA, of which 4HPPA is the most common. The enzyme 4-hydroxyphenylpyruvic acid dioxygenase (HPD) catalyzes the reaction of 4-hydroxyphenylpyruvic acid to homogentisic acid in the tyrosine catabolism pathway. A deficiency in the catalytic activity of HPD is known to lead to tyrosinemia type III, an autosomal recessive disorder characterized by elevated levels of blood tyrosine and massive excretion of tyrosine derivatives into urine. It has been shown that hawkinsinuria, an autosomal dominant disorder characterized by the excretion of hawkinsin, may also be a result of HPD deficiency (PMID: 11073718). [HMDB] 4-Hydroxyphenylpyruvic acid is an intermediate in the metabolism of the amino acid phenylalanine. 4-Hydroxyphenylpyruvic acid is an intermediate in the metabolism of the amino acid phenylalanine.
Tryptophol
An indolyl alcohol that is ethanol substituted by a 1H-indol-3-yl group at position 2. Tryptophol (Indole-3-ethanol) is an endogenous metabolite. Tryptophol (Indole-3-ethanol) is an endogenous metabolite.
Hydroxyphenyllactic acid
Hydroxyphenyllactic acid is a tyrosine metabolite. It is carcinogenic. The level of hydroxyphenyllactic acid is elevated in patients with deficiency of the enzyme p-hydroxyphenylpyruvate oxidase (EC 1.14.2.2). (PMID 4720815) [HMDB] Hydroxyphenyllactic acid is an antifungal metabolite.
Coumestrol
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens Coumestrol, a phytoestrogen present in soybean products, exhibits activities against cancers, neurological disorders, and autoimmune diseases. It suppresses proliferation of ES2 cells with an IC50 of 50 μM. Coumestrol, a phytoestrogen present in soybean products, exhibits activities against cancers, neurological disorders, and autoimmune diseases. It suppresses proliferation of ES2 cells with an IC50 of 50 μM.
DIETHYL PHTHALATE
Same as: D03804 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4163; ORIGINAL_PRECURSOR_SCAN_NO 4159 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4172; ORIGINAL_PRECURSOR_SCAN_NO 4171 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4139; ORIGINAL_PRECURSOR_SCAN_NO 4136 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4166; ORIGINAL_PRECURSOR_SCAN_NO 4161 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3826; ORIGINAL_PRECURSOR_SCAN_NO 3822 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4186; ORIGINAL_PRECURSOR_SCAN_NO 4185 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8711; ORIGINAL_PRECURSOR_SCAN_NO 8708 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8697; ORIGINAL_PRECURSOR_SCAN_NO 8692 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8731; ORIGINAL_PRECURSOR_SCAN_NO 8728 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8759; ORIGINAL_PRECURSOR_SCAN_NO 8755 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8651; ORIGINAL_PRECURSOR_SCAN_NO 8648 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8671; ORIGINAL_PRECURSOR_SCAN_NO 8667 CONFIDENCE standard compound; INTERNAL_ID 8353
Dichlorophen
P - Antiparasitic products, insecticides and repellents > P02 - Anthelmintics > P02D - Anticestodals D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent D000890 - Anti-Infective Agents > D000935 - Antifungal Agents CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8652
Kavain
D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D002491 - Central Nervous System Agents > D000927 - Anticonvulsants Kawain is a member of 2-pyranones and an aromatic ether. Kavain is a natural product found in Piper methysticum, Alnus sieboldiana, and Piper majusculum with data available. See also: Piper methysticum root (part of). (+)-Kavain, a main kavalactone extracted from Piper methysticum, has anticonvulsive properties, attenuating vascular smooth muscle contraction through interactions with voltage-dependent Na+ and Ca2+ channels[1]. (+)-Kavain is shown to bind at the α4β2δ GABAA receptor and potentiate GABA efficacy[2]. (+)-Kavain is used as a treatment for inflammatory diseases, its anti-inflammatory action has been widely studied[4]. (+)-Kavain, a main kavalactone extracted from Piper methysticum, has anticonvulsive properties, attenuating vascular smooth muscle contraction through interactions with voltage-dependent Na+ and Ca2+ channels[1]. (+)-Kavain is shown to bind at the α4β2δ GABAA receptor and potentiate GABA efficacy[2]. (+)-Kavain is used as a treatment for inflammatory diseases, its anti-inflammatory action has been widely studied[4]. (+)-Kavain, a main kavalactone extracted from Piper methysticum, has anticonvulsive properties, attenuating vascular smooth muscle contraction through interactions with voltage-dependent Na+ and Ca2+ channels[1]. (+)-Kavain is shown to bind at the α4β2δ GABAA receptor and potentiate GABA efficacy[2]. (+)-Kavain is used as a treatment for inflammatory diseases, its anti-inflammatory action has been widely studied[4]. (+)-Kavain, a main kavalactone extracted from Piper methysticum, has anticonvulsive properties, attenuating vascular smooth muscle contraction through interactions with voltage-dependent Na+ and Ca2+ channels[1]. (+)-Kavain is shown to bind at the α4β2δ GABAA receptor and potentiate GABA efficacy[2]. (+)-Kavain is used as a treatment for inflammatory diseases, its anti-inflammatory action has been widely studied[4]. (+)-Kavain, a main kavalactone extracted from Piper methysticum, has anticonvulsive properties, attenuating vascular smooth muscle contraction through interactions with voltage-dependent Na+ and Ca2+ channels[1]. (+)-Kavain is shown to bind at the α4β2δ GABAA receptor and potentiate GABA efficacy[2]. (+)-Kavain is used as a treatment for inflammatory diseases, its anti-inflammatory action has been widely studied[4]. (+)-Kavain, a main kavalactone extracted from Piper methysticum, has anticonvulsive properties, attenuating vascular smooth muscle contraction through interactions with voltage-dependent Na+ and Ca2+ channels[1]. (+)-Kavain is shown to bind at the α4β2δ GABAA receptor and potentiate GABA efficacy[2]. (+)-Kavain is used as a treatment for inflammatory diseases, its anti-inflammatory action has been widely studied[4]. Kavain is a class of kavalactone isolated from Piper methysticum, which has anxiolytic properties in animals and humans. Kavain positively modulated γ-Aminobutyric acid type A (GABAA) receptor[1]. Kavain is a class of kavalactone isolated from Piper methysticum, which has anxiolytic properties in animals and humans. Kavain positively modulated γ-Aminobutyric acid type A (GABAA) receptor[1]. Kavain is a class of kavalactone isolated from Piper methysticum, which has anxiolytic properties in animals and humans. Kavain positively modulated γ-Aminobutyric acid type A (GABAA) receptor[1].
BROMPHENIRAMINE
R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AB - Substituted alkylamines D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D018926 - Anti-Allergic Agents
1-Methyluric acid
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
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.
clofazimine
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
oxymorphone
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
Phytosphingosine
Phytosphingosine is a?phospholipid and has anti-cancer activities. Phytosphingosine induces cell apoptosis via caspase 8 activation and Bax translocation in cancer cells[1].
Visnagin
D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins Visnagin, an antioxidant furanocoumarin derivative, possess anti-inflammatory and analgesic properties. Visnagin has substantial potential to prevent Cerulein induced acute pancreatitis (AP). Visnagin possess promising vasodilator effects in vascular smooth muscles[1][2]. Visnagin, an antioxidant furanocoumarin derivative, possess anti-inflammatory and analgesic properties. Visnagin has substantial potential to prevent Cerulein induced acute pancreatitis (AP). Visnagin possess promising vasodilator effects in vascular smooth muscles[1][2].
Danthron
A - Alimentary tract and metabolism > A06 - Drugs for constipation > A06A - Drugs for constipation > A06AB - Contact laxatives D005765 - Gastrointestinal Agents > D002400 - Cathartics D009676 - Noxae > D009153 - Mutagens Danthron is a natural product extracted from the traditional Chinese medicine Salvia miltiorrhiza Bunge. Danthron functions in regulating glucose and lipid metabolism by activating AMPK. Danthron is a natural product extracted from the traditional Chinese medicine Salvia miltiorrhiza Bunge. Danthron functions in regulating glucose and lipid metabolism by activating AMPK. Danthron is a natural product extracted from the traditional Chinese medicine Salvia miltiorrhiza Bunge. Danthron functions in regulating glucose and lipid metabolism by activating AMPK.
1-Methylxanthine
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].
AFLATOXIN M1
A member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at position 9a is replaced by a hydroxy group. D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins D009676 - Noxae > D011042 - Poisons > D000348 - Aflatoxins CONFIDENCE Reference Standard (Level 1)
Bretylium
C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents
Sultopride
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 > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AL - Benzamides C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent Same as: D08549
chlorzoxazone
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
Fagarine I
Origin: Plant; SubCategory_DNP: Isoquinoline alkaloids, Morphine alkaloids, Cryptopine alkaloids Allocryptopine, a derivative of tetrahydropalmatine, is extracted from Macleaya cordata (Thunb.) Pers. Papaveraceae. Allocryptopine has antiarrhythmic effects and potently blocks human ether-a-go-go related gene (hERG) current[1][2]. Allocryptopine, a derivative of tetrahydropalmatine, is extracted from Macleaya cordata (Thunb.) Pers. Papaveraceae. Allocryptopine has antiarrhythmic effects and potently blocks human ether-a-go-go related gene (hERG) current[1][2].
Sudan I
CONFIDENCE standard compound; INTERNAL_ID 297; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10862; ORIGINAL_PRECURSOR_SCAN_NO 10860 D009676 - Noxae > D002273 - Carcinogens D004396 - Coloring Agents CONFIDENCE standard compound; INTERNAL_ID 297; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10878; ORIGINAL_PRECURSOR_SCAN_NO 10876 CONFIDENCE standard compound; INTERNAL_ID 297; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10910; ORIGINAL_PRECURSOR_SCAN_NO 10908 CONFIDENCE standard compound; INTERNAL_ID 297; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10917; ORIGINAL_PRECURSOR_SCAN_NO 10916 CONFIDENCE standard compound; INTERNAL_ID 297; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10908; ORIGINAL_PRECURSOR_SCAN_NO 10905 CONFIDENCE standard compound; INTERNAL_ID 297; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10943; ORIGINAL_PRECURSOR_SCAN_NO 10942
ethosuximide
N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AD - Succinimide derivatives C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants
Tetraconazole
D016573 - Agrochemicals D010575 - Pesticides
N-Acetyl-DL-tryptophan
D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors Ac-DL-Trp-OH is an endogenous metabolite. Ac-DL-Trp-OH is an endogenous metabolite.
FOH 8:0
D012997 - Solvents 1-Octanol (Octanol), a saturated fatty alcohol, is a T-type calcium channels (T-channels) inhibitor with an IC50 of 4 μM for native T-currents[1]. 1-Octanol is a highly attractive biofuel with diesel-like properties[2]. 1-Octanol (Octanol), a saturated fatty alcohol, is a T-type calcium channels (T-channels) inhibitor with an IC50 of 4 μM for native T-currents[1]. 1-Octanol is a highly attractive biofuel with diesel-like properties[2].
Itaconyl-CoA
The S-itaconyl derivative of coenzyme A.
Pentadecane
A straight-chain alkane with 15 carbon atoms. It is a component of volatile oils isolated from plants species like Scandix balansae.
Zymosterol
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Withanolide
A withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 22 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Tubocapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. Withanolides, which are extracted from Withania somnifera, are employed in the treatment of arthritis and are known to be potent inhibitors of angiogenesis, inflammation and oxidative stress. Withanolides can indeed inhibit the activation of NF-κB and NF-κB-regulated gene expression, which could explain their anti-arthritic actions. W. somnifera root powder has suppressive effect on arthritis by reducing amplification and propagation of the inflammatory response, without causing any gastric damage. (PMID: 17475558, 3248848, 17084827) [HMDB]
Withanolide
ST 21:1;O4
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
Cyanin
An anthocyanin cation that is cyanidin(1+) carrying two beta-D-glucosyl residues at positions 3 and 5.
TRIADIMENOL
A member of the class of triazoles that is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butane-1,2-diol substituted at position O1 by a 4-chlorophenyl group. A fungicide for cereals, beet and brassicas used to control a range of diseases including powdery mildew, rusts, bunts and smuts. D016573 - Agrochemicals D010575 - Pesticides
N-n-Butyl-N-methyl-11-(3,17beta-dihydroxyestra-1,3,5(10)-trien-7alpha-yl)undecanamide
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
2-NAPHTHOL
C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent A naphthol carrying a hydroxy group at position 2. 2-Naphthol is a metabolite of naphthalene, catalyzed by cytochrome P450 (CYP) isozymes (CYP 1A1, CYP 1A2, CYP 2A1, CYP 2E1 and CYP 2F2).
dioxybenzone
C1892 - Chemopreventive Agent > C851 - Sunscreen Same as: D03853
2-Naphthoic acid
A naphthoic acid that is naphthalene carrying a carboxy group at position 2.
(+)-3-Carene
Widespread plant product, found especies in turpentine oils (from Pinus subspecies) and oil of galbanum. (+)-alpha-Carene is found in sweet marjoram and herbs and spices.
Benzylparaben
D010592 - Pharmaceutic Aids > D011310 - Preservatives, Pharmaceutical > D010226 - Parabens Same as: D07518
AIDS-224739
Desmethoxyyangonin is one of the six major kavalactones found in the Piper methysticum (kava) plant; reversible inhibitor of MAO-B. Desmethoxyyangonin is one of the six major kavalactones found in the Piper methysticum (kava) plant; reversible inhibitor of MAO-B.
771-50-6
Indole-3-carboxylic acid is a normal urinary indolic tryptophan metabolite and has been found elevated in patients with liver diseases[1][2]. Indole-3-carboxylic acid is a normal urinary indolic tryptophan metabolite and has been found elevated in patients with liver diseases[1][2].
Liquiritigenin
Liquiritigenin, a flavanone isolated from Glycyrrhiza uralensis, is a highly selective estrogen receptor β (ERβ) agonist with an EC50 of 36.5 nM for activation of the ERE tk-Luc. Liquiritigenin, a flavanone isolated from Glycyrrhiza uralensis, is a highly selective estrogen receptor β (ERβ) agonist with an EC50 of 36.5 nM for activation of the ERE tk-Luc.
Arbo 8
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens Secoisolariciresinol is a lignan, a type of phenylpropanoids. Secoisolariciresinol is a lignan, a type of phenylpropanoids.
Bergaptin
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.
Paradol
Paradol is a pungent phenolic substance found in ginger and other Zingiberaceae plants. Paradol is an effective inhibitor of tumor promotion in mouse skin carcinogenesis, binds to cyclooxygenase (COX)-2 active site. Paradol is a pungent phenolic substance found in ginger and other Zingiberaceae plants. Paradol is an effective inhibitor of tumor promotion in mouse skin carcinogenesis, binds to cyclooxygenase (COX)-2 active site.
Obepin
4-Methoxybenzaldehyde is a naturally occurring fragrant phenolic compound. 4-Methoxybenzaldehyde has been found in many plant species including horseradish, anise, star anise. 4-Methoxybenzaldehyde is a possible neurotoxicant and it has shown effects that include mortality, attractancy, and interference with host seeking [1]. 4-Methoxybenzaldehyde is a naturally occurring fragrant phenolic compound. 4-Methoxybenzaldehyde has been found in many plant species including horseradish, anise, star anise. 4-Methoxybenzaldehyde is a possible neurotoxicant and it has shown effects that include mortality, attractancy, and interference with host seeking [1].
Isopimpinellin
Isopimpinellin is found in angelica. Isopimpinellin is present in the seeds of Pastinaca sativa (parsnip) Isopimpinellin belongs to the family of Furanocoumarins. These are polycyclic aromatic compounds containing a furan ring fused to a coumarin moeity. Isopimpinellin, an orally active compound isolated from Glomerella cingulata. Isopimpinellin blocks DNA adduct formation and skin tumor initiation by 7,12-dimethylbenz[a]anthracene. Isopimpinellin possesses anti-leishmania effect[1]. Isopimpinellin, an orally active compound isolated from Glomerella cingulata. Isopimpinellin blocks DNA adduct formation and skin tumor initiation by 7,12-dimethylbenz[a]anthracene. Isopimpinellin possesses anti-leishmania effect[1].
2196-14-7
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].
Androstane
Tectochinon
Tectoquinone (2-Methylanthraquinone) is a SARSCoV-2 main protease inhibitor against COVID-19. Tectoquinone exhibits strong mosquito larvicidal activity with the LC50 values of 3.3 and 5.4 μg/ml against A. aegypti and A. albopictus in 24 h, respectively[1][2]. Tectoquinone (2-Methylanthraquinone) is a SARSCoV-2 main protease inhibitor against COVID-19. Tectoquinone exhibits strong mosquito larvicidal activity with the LC50 values of 3.3 and 5.4 μg/ml against A. aegypti and A. albopictus in 24 h, respectively[1][2].
Eskel
D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents Khellin is a furochromone that can be isolated from Ammi visnuga L.. Khellin is an EGFR inhibitor with an IC50 of 0.15 μM. Khelline has anti-proliferative activity in vitro. Khellin has antispasmodic and coronary vasodilator effects[1][2]. Khellin is a furochromone that can be isolated from Ammi visnuga L.. Khellin is an EGFR inhibitor with an IC50 of 0.15 μM. Khelline has anti-proliferative activity in vitro. Khellin has antispasmodic and coronary vasodilator effects[1][2].
Cruex
D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use C254 - Anti-Infective Agent > C514 - Antifungal Agent 10-Undecenoic acid is used as a starting agent in the synthesis of Pheromone (11Z)-hexadecenal. 10-Undecenoic acid is used as a starting agent in the synthesis of Pheromone (11Z)-hexadecenal.
Licoisoflavone
Licoisoflavone A is an isoflavone[1]. Licoisoflavone A inhibits lipid peroxidation with an IC50 of 7.2 μM[1]. Licoisoflavone A is an isoflavone[1]. Licoisoflavone A inhibits lipid peroxidation with an IC50 of 7.2 μM[1].
CHEBI:37386
Aurantio-obtusin is an anthraquinone isolated from Semen Cassiae, with anti-Inflammatory, anti-oxidative, anti-coagulating and anti-hypertension activities[1][2][3]. Aurantio-obtusin relaxes systemic arteries through endothelial PI3K/AKT/eNOS-dependent signaling pathway in rats, thus acts as a new potential vasodilator[2]. Aurantio-obtusin inhibits allergic responses in IgE-mediated mast cells and anaphylactic models and is potential for treatment for allergy-related diseases[3]. Aurantio-obtusin is an anthraquinone isolated from Semen Cassiae, with anti-Inflammatory, anti-oxidative, anti-coagulating and anti-hypertension activities[1][2][3]. Aurantio-obtusin relaxes systemic arteries through endothelial PI3K/AKT/eNOS-dependent signaling pathway in rats, thus acts as a new potential vasodilator[2]. Aurantio-obtusin inhibits allergic responses in IgE-mediated mast cells and anaphylactic models and is potential for treatment for allergy-related diseases[3].
Altan
A - Alimentary tract and metabolism > A06 - Drugs for constipation > A06A - Drugs for constipation > A06AB - Contact laxatives D005765 - Gastrointestinal Agents > D002400 - Cathartics D009676 - Noxae > D009153 - Mutagens Danthron is a natural product extracted from the traditional Chinese medicine Salvia miltiorrhiza Bunge. Danthron functions in regulating glucose and lipid metabolism by activating AMPK. Danthron is a natural product extracted from the traditional Chinese medicine Salvia miltiorrhiza Bunge. Danthron functions in regulating glucose and lipid metabolism by activating AMPK. Danthron is a natural product extracted from the traditional Chinese medicine Salvia miltiorrhiza Bunge. Danthron functions in regulating glucose and lipid metabolism by activating AMPK.
58436-28-5
Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1]. Dihydroresveratrol, a potent phytoestrogen, is a hormone receptor modulator. Dihydroresveratrol exhibits proliferative effects in androgen-independent prostate and breast cancer cells at picomolar and nanomolar concentrations[1].
Aceteugenol
Eugenol acetate (Eugenyl acetate), a major phytochemical constituent of the essential oil exhibits antibacterial, antioxidant, and anti-virulence activities. Eugenol acetate (Eugenyl acetate), a phytochemical in clove essential oil, against clinical isolates of Candida albicans, Candida parapsilosis, Candida tropicalis, and Candida glabrata. Eugenol acetate (Eugenyl acetate), a major phytochemical constituent of the essential oil exhibits antibacterial, antioxidant, and anti-virulence activities. Eugenol acetate (Eugenyl acetate), a phytochemical in clove essential oil, against clinical isolates of Candida albicans, Candida parapsilosis, Candida tropicalis, and Candida glabrata.
Cumostrol
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens Coumestrol, a phytoestrogen present in soybean products, exhibits activities against cancers, neurological disorders, and autoimmune diseases. It suppresses proliferation of ES2 cells with an IC50 of 50 μM. Coumestrol, a phytoestrogen present in soybean products, exhibits activities against cancers, neurological disorders, and autoimmune diseases. It suppresses proliferation of ES2 cells with an IC50 of 50 μM.
Tetrahydrocorticosterone
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones Tetrahydrocorticosterone is one of the major urinary metabolites from corticosterone. Premenopausal patients with early breast cancer excrete subnormal amounts of tetrahydrocorticosterone as compared with the normal subjects of corresponding ages. (PMID 1133844) [HMDB]
Ginkgolid A
Ginkgolide A (BN-52020) is an extract from in Ginkgo biloba and a g-aminobutyric acid (GABA) antagonist. Ginkgolide A (BN-52020) is an extract from in Ginkgo biloba and a g-aminobutyric acid (GABA) antagonist. Ginkgolide A (BN-52020) is an extract from in Ginkgo biloba and a g-aminobutyric acid (GABA) antagonist.
Aurantio-obtusin
Aurantio-obtusin is a trihydroxyanthraquinone that is 1,3,7-trihydroxy-9,10-anthraquinone which is by methoxy groups at positions 2 and 8, and by a methyl group at position 6. Aurantio-obtusin is a natural product found in Senna obtusifolia and Senna tora with data available. Aurantio-obtusin is an anthraquinone isolated from Semen Cassiae, with anti-Inflammatory, anti-oxidative, anti-coagulating and anti-hypertension activities[1][2][3]. Aurantio-obtusin relaxes systemic arteries through endothelial PI3K/AKT/eNOS-dependent signaling pathway in rats, thus acts as a new potential vasodilator[2]. Aurantio-obtusin inhibits allergic responses in IgE-mediated mast cells and anaphylactic models and is potential for treatment for allergy-related diseases[3]. Aurantio-obtusin is an anthraquinone isolated from Semen Cassiae, with anti-Inflammatory, anti-oxidative, anti-coagulating and anti-hypertension activities[1][2][3]. Aurantio-obtusin relaxes systemic arteries through endothelial PI3K/AKT/eNOS-dependent signaling pathway in rats, thus acts as a new potential vasodilator[2]. Aurantio-obtusin inhibits allergic responses in IgE-mediated mast cells and anaphylactic models and is potential for treatment for allergy-related diseases[3].
Vicine
Vicine is a glycoside. Vicine is a natural product found in Momordica charantia, Vicia faba, and Vicia narbonensis with data available. Vicine, an alkaloid glycoside found mainly in fava beans, is toxic in individuals and may cause haemolytic anaemia[1]. Vicine, an alkaloid glycoside found mainly in fava beans, is toxic in individuals and may cause haemolytic anaemia[1].
Cirsilineol
Cirsilineol is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3 and hydroxy groups at positions 5 and 4 respectively. It has a role as a plant metabolite and an antineoplastic agent. It is a trimethoxyflavone and a dihydroxyflavone. It is functionally related to a flavone. Cirsilineol is a natural product found in Thymus herba-barona, Salvia tomentosa, and other organisms with data available. See also: Tangerine peel (part of). A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3 and hydroxy groups at positions 5 and 4 respectively.
Cyclamic acid
A member of the class of sulfamic acids that is sulfamic acid carrying an N-cyclohexyl substituent. D000074385 - Food Ingredients > D005503 - Food Additives D010592 - Pharmaceutic Aids > D005421 - Flavoring Agents
2-Ethylhexanol
A primary alcohol that is hexan-1-ol substituted by an ethyl group at position 2.
astemizole
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].
ethyl acetoacetate
An ethyl ester resulting from the formal condensation of the carboxy group of acetoacetic acid with ethanol.
paramethadione (500 mg)
N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AC - Oxazolidine derivatives C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent
2,4,5-trichlorophenoxyacetic acid
D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
nilutamide
L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02B - Hormone antagonists and related agents > L02BB - Anti-androgens D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D000726 - Androgen Antagonists C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C146993 - Androgen Receptor Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C242 - Anti-Androgen D000970 - Antineoplastic Agents
9-fluorenol
A member of the class of hydroxyfluorenes that is 9H-fluorene substituted by a hydroxy group at position 9 (the non-aromatic carbon). 9-Fluorenol (9-Hydroxyfluorene; compound 3) is a dopamine (DAT) inhibitor with IC50 value of 9 μM. 9-Fluorenol is a major metabolite of compound developed as a wake promoting agent. 9-Fluorenol shows wake promotion activity in vivo[1].
bufotenin
A tertiary amine that consists of N,N-dimethyltryptamine bearing an additional hydroxy substituent at position 5. D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D006213 - Hallucinogens D009676 - Noxae > D011042 - Poisons > D014688 - Venoms
NEDOCROMIL
R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03B - Other drugs for obstructive airway diseases, inhalants > R03BC - Antiallergic agents, excl. corticosteroids R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AC - Antiallergic agents, excl. corticosteroids S - Sensory organs > S01 - Ophthalmologicals > S01G - Decongestants and antiallergics C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D000893 - Anti-Inflammatory Agents > D000082142 - Mast Cell Stabilizers D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents D018926 - Anti-Allergic Agents D007155 - Immunologic Factors Nedocromil suppresses the action or formation of multiple mediators, including histamine, leukotriene C4 (LTC4), and prostaglandin D2 (PGD2).
AZATADINE
R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist
quazepam
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
Bretylium
C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents
Phenindamine
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
flavoxate
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 D000089162 - Genitourinary Agents > D064804 - Urological Agents
Bethanechol
N - Nervous system > N07 - Other nervous system drugs > N07A - Parasympathomimetics > N07AB - Choline esters C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010277 - Parasympathomimetics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018679 - Cholinergic Agonists
ribostamycin
An amino cyclitol glycoside that is 4,6-diaminocyclohexane-1,2,3-triol having a 2,6-diamino-2,6-dideoxy-alpha-D-glucosyl residue attached at position 1 and a beta-D-ribosyl residue attached at position 2. It is an antibiotic produced by Streptomyces ribosidificus (formerly S. thermoflavus). J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01G - Aminoglycoside antibacterials C784 - Protein Synthesis Inhibitor > C2363 - Aminoglycoside Antibiotic D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C254 - Anti-Infective Agent > C258 - Antibiotic
coproporphyrinogen III
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Phenylsulfate
An aryl sulfate that is phenol bearing an O-sulfo substituent.
(R)-S-Lactoylglutathione
The S-[(R)-lactoyl] derivative of glutathione. It is an intermediate in the pyruvate metabolism. D000970 - Antineoplastic Agents
Previtamin D3
A hydroxy seco-steroid which is an intermediate in the production of vitamin D3 in human skin.
4-Hydroxy-2,4,6-trichlorobiphenyl
D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls
Acetyl-L-tryptophan
A N-acetyl-L-amino acid that is the N-acetyl derivative of L-tryptophan. D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors N-Acetyl-L-tryptophan is an endogenous metabolite.
2-AMINO-4,6-DINITROTOLUENE
An amino-nitrotoluene that is 4,6-dinitrotoluene substituted at position 2 by an amino group.
Glyceollin II
A benzofuropyranochromene that is 3H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromene substituted at positions 7a and 10 by hydroxy groups and at position 3 by a gem-dimethyl group.
12,13-DHOA
A DiHOME obtained by formal dihydroxylation of the 12,13-double bond of octadeca-9,12-dienoic acid (the 9Z-geoisomer).
Methidathion
C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
Pyrimethanil
COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Chlorpyrifos-methyl
C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor
HEPTACHLOR EPOXIDE
D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
Vinclozoline
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D000726 - Androgen Antagonists D016573 - Agrochemicals D010575 - Pesticides
DINOSEB
D010575 - Pesticides > D005659 - Fungicides, Industrial > D004140 - Dinitrophenols D010575 - Pesticides > D007306 - Insecticides D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
2-Nitrofluorene
D004785 - Environmental Pollutants > D000393 - Air Pollutants D009676 - Noxae > D009153 - Mutagens
P-Octylphenol
A member of the class of phenols that is phenol which is substituted at the para- position by an octyl group. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens
QUINALPHOS
C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
Zoxazolamine
D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant C26170 - Protective Agent > C921 - Uricosuric Agent D002491 - Central Nervous System Agents
2-Methylthiobenzothiazole
An organic sulfide that is the methyl thioether of 1,3-benzothiazole-2-thiol.
Prostaglandin D3
A member of the class of prostaglandins D that is prosta-5,13,17-trien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5Z,13E,15S,17Z-stereoisomer).
4-Hydroxyretinoic acid
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
Bisphenol A dimethacrylate
A bisphenol that is bisphenol A condensed with two molecules of methacrylic acid.
19(S)-HETE
A HETE having a (19S)-hydroxy group and all-cis double bonds at positions 5, 8, 11 and 14.
2,3,4,5-Tetrachloro-4-biphenylol
D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls
2,3,3,4,5-Pentachloro-4-biphenylol
D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls
