Gene Association: COL1A1

UniProt Search: COL1A1 (PROTEIN_CODING)
Function Description: collagen type I alpha 1 chain

found 140 associated metabolites with current gene based on the text mining result from the pubmed database.

(-)-Arctiin

(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl]tetrahydrofuran-2-one

C27H34O11 (534.2101)


Natural compounds from herbs are recognized as an important source of therapeutic agents. Seeking for natural products with high selectivity and less side effects merits considerable efforts. Arctium lappa, also known as burdock, is widely consumed in East Asia, Europe and America to promote well-being for hundreds of years. In Chinese traditional medicine, Arctium lappa (mainly roots, and, to a less extend, seeds and leaves) is an important herbal medicinal preparation. It is commonly used for alleviating symptoms of inflammatory disorders, such as anemopyretic cold, cough, measles, urticaria and furuncle (Shin et al., 2015; Zhao et al., 2009). In addition, Arctium lappa is applied to treat various skin disorders including eczema and acne (Chan et al., 2011; Miglani and Manchanda, 2014). Lignans are the most characteristic phytoconstituents of Arctium lappa. Among them, ATG (Formula:C21H24O6; PubChem CID:64,981) and its glycoside, arctiin are the major bioactive compounds (Fig. 1). ATG, rich in roots and seeds of Arctium lappa, has attracted a great deal of attention due to its prominent therapeutic potential. It possesses many biological activities such as anti-oxidative stress (Lü et al., 2016), anti-cancer (He et al., 2018; Shabgah et al., 2021), anti-virus (Gao et al., 2018a) and anti-inflammation (Hyam et al., 2013; Zhao et al., 2009). Significant curative effects of ATG have been demonstrated on a wide range of human diseases including cancers, autoimmune disorders, chronic diseases, viral infections and other health concerns. The bioactivity of ATG largely depend on its chemical structure. For instance, the chiral carbon atom in the lactone ring is essential for the anti-tumor effect of ATG as (–)-arctigenin exhibits greater tumor suppression effect than (+)-arctigenin (Awale et al., 2014). Furthermore, the dibenzyl butyrolactone is key for the interactions between ATG and proteins. (-)-arctiin is a member of the class of compounds known as lignan glycosides. Lignan glycosides are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones (-)-arctiin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (-)-arctiin can be found in burdock, which makes (-)-arctiin a potential biomarker for the consumption of this food product. Arctiin is a glycoside and a lignan. Arctiin is a natural product found in Abeliophyllum distichum, Forsythia suspensa, and other organisms with data available. Arctiin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=20362-31-6 (retrieved 2024-06-28) (CAS RN: 20362-31-6). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Arctiin (NSC 315527) is a plant lignan extracted from burdock seeds and has anti-cancer activity. Arctiin (NSC 315527) is a plant lignan extracted from burdock seeds and has anti-cancer activity.

   

Danshensu

(R)-a,3,4-Trihydroxybenzenepropanoic acid; 3-(3,4-Dihydroxyphenyl)-(2R)-lactic acid; Dan shen suan A; Salvianic acid A;Danshensu

C9H10O5 (198.0528)


(2R)-3-(3,4-dihydroxyphenyl)lactic acid is a (2R)-2-hydroxy monocarboxylic acid that is (R)-lactic acid substituted at position 3 by a 3,4-dihydroxyphenyl group. It is a (2R)-2-hydroxy monocarboxylic acid and a 3-(3,4-dihydroxyphenyl)lactic acid. It is a conjugate acid of a (2R)-3-(3,4-dihydroxyphenyl)lactate. Danshensu is a natural product found in Salvia miltiorrhiza, Melissa officinalis, and other organisms with data available. Salvianic acid A. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=76822-21-4 (retrieved 2024-06-29) (CAS RN: 76822-21-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Danshensu, an active ingredient of?Salvia miltiorrhiza, shows wide cardiovascular benefit by activating Nrf2 signaling pathway. Danshensu, an active ingredient of?Salvia miltiorrhiza, shows wide cardiovascular benefit by activating Nrf2 signaling pathway.

   

Angelicin

2-Propenoic acid, 3-(4-hydroxy-5-benzofuranyl)-, .delta.-lactone

C11H6O3 (186.0317)


Angelicin is a furanocoumarin. Angelicin is a natural product found in Cullen cinereum, Psoralea glabra, and other organisms with data available. Angelicin is found in coriander. Angelicin is a constituent of roots and leaves of angelica (Angelica archangelica). Angelicin is found in roots and on surface of parsnips and diseased celery.Angelicin is a furanocoumarin. It can be found in Bituminaria bituminosa. It is present in the list of IARC Group 3 carcinogens (Angelicin plus ultraviolet A radiation). (Wikipedia). See also: Angelica archangelica root (part of); Cullen corylifolium fruit (part of). Angelicin is found in coriander. Angelicin is a constituent of roots and leaves of angelica (Angelica archangelica). Angelicin is found in roots and on surface of parsnips and diseased celery.Angelicin is a furanocoumarin. It can be found in Bituminaria bituminosa. It is present in the list of IARC Group 3 carcinogens (Angelicin plus ultraviolet A radiation). (Wikipedia). Constituent of roots and leaves of angelica (Angelica archangelica). Found in roots and on surface of parsnips and diseased celery D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D007364 - Intercalating Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D002491 - Central Nervous System Agents > D000927 - Anticonvulsants Angelicin is a natural tricyclic aromatic hydrocarbon compound that is structurally related to psoralen and has anti-cancer, anti-inflammatory, anti-viral and other activities. Cytotoxic, IC50: 49.56 μM; inhibits MHV-68, IC50: 5.39 μg/ml (28.95 μM). Angelicin is a natural tricyclic aromatic hydrocarbon compound that is structurally related to psoralen and has anti-cancer, anti-inflammatory, anti-viral and other activities. Cytotoxic, IC50: 49.56 μM; inhibits MHV-68, IC50: 5.39 μg/ml (28.95 μM).

   

Loganin

(1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester

C17H26O10 (390.1526)


Loganin is an iridoid monoterpenoid with formula C17H26O10 that is isolated from several plant species and exhibits neuroprotective and anti-inflammatory properties. It has a role as a plant metabolite, a neuroprotective agent, an EC 3.4.23.46 (memapsin 2) inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an anti-inflammatory agent and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a cyclopentapyran, a beta-D-glucoside, an enoate ester, a monosaccharide derivative, an iridoid monoterpenoid, a methyl ester and a secondary alcohol. It is functionally related to a loganetin. Loganin is one of the best-known of the iridoid glycosides. It is named for the Loganiaceae, having first been isolated from the seeds of a member of that plant family, namely those of Strychnos nux-vomica. It also occurs in Alstonia boonei (Apocynaceae),[1] a medicinal tree of West Africa and in the medicinal/entheogenic shrub Desfontainia spinosa (Columelliaceae) native to Central America and South America. Loganin is a natural product found in Strychnos axillaris, Lonicera japonica, and other organisms with data available. An iridoid monoterpenoid with formula C17H26O10 that is isolated from several plant species and exhibits neuroprotective and anti-inflammatory properties. Loganin, also known as loganoside, is a member of the class of compounds known as iridoid o-glycosides. Iridoid o-glycosides are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. Thus, loganin is considered to be an isoprenoid lipid molecule. Loganin is soluble (in water) and a very weakly acidic compound (based on its pKa). Loganin can be found in a number of food items such as groundcherry, annual wild rice, muscadine grape, and broad bean, which makes loganin a potential biomarker for the consumption of these food products. Loganin is one of the best-known of the iridoid glycosides.It is named for the Loganiaceae,having first been isolated from the seeds of a member of that plant family, namely those of Strychnos nux-vomica. It also occurs in Alstonia boonei (Apocynaceae), a medicinal tree of West Africa and in the medicinal/entheogenic shrub Desfontainia spinosa (Columelliaceae) native to Central America and South America . Loganin is formed from loganic acid by the enzyme loganic acid O-methyltransferase (LAMT). Loganin then becomes a substrate for the enzyme secologanin synthase (SLS) to form secologanin, a secoiridoid monoterpene found as part of ipecac and terpene indole alkaloids. Loganin is the main iridoid glycoside compound in Cornus officinalis and has anti-inflammatory and anti-shock effects. Loganin is the main iridoid glycoside compound in Cornus officinalis and has anti-inflammatory and anti-shock effects.

   

Gracillin

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5R,6R,7S,8R,9S,12S,13R,16S)-5,7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2-oxane]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C45H72O17 (884.4769)


Gracillin is a triterpenoid. Gracillin is a natural product found in Dracaena draco, Clintonia udensis, and other organisms with data available. Gracillin is a steroidal saponin extracted from the roots of the plant and has anti-tumor properties. Gracillin is a steroidal saponin extracted from the roots of the plant and has anti-tumor properties.

   

Mesaconitine

[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13R,14R,16S,17S,18R)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

C33H45NO11 (631.2992)


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

   

Irigenin

4H-1-Benzopyran-4-one,5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-

C18H16O8 (360.0845)


Irigenin, also known as 5,7,3-trihydroxy-6,4,5-trimethoxyisoflavone, is a member of the class of compounds known as 3-hydroxy,4-methoxyisoflavonoids. 3-hydroxy,4-methoxyisoflavonoids are isoflavonoids carrying a methoxy group attached to the C4 atom, as well as a hydroxyl group at the C3-position of the isoflavonoid backbone. Thus, irigenin is considered to be a flavonoid lipid molecule. Irigenin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Irigenin can be synthesized from isoflavone. Irigenin can also be synthesized into iridin. Irigenin can be found in lima bean, which makes irigenin a potential biomarker for the consumption of this food product. Irigenin is an O-methylated isoflavone, a type of flavonoid. It can be isolated from the rhizomes of the leopard lily (Belamcanda chinensis), and Iris kemaonensis . Irigenin is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 3 and methoxy groups at positions 6, 4 and 5 respectively. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of 4-methoxyisoflavones. It is functionally related to an isoflavone. Irigenin is a natural product found in Iris milesii, Iris tectorum, and other organisms with data available. Irigenin is a is a lead compound, and mediates its anti-metastatic effect by specifically and selectively blocking α9β1 and α4β1 integrins binding sites on C-C loop of Extra Domain A (EDA). Irigenin shows anti-cancer properties. It sensitizes TRAIL-induced apoptosis via enhancing pro-apoptotic molecules in gastric cancer cells[1]. Irigenin is a is a lead compound, and mediates its anti-metastatic effect by specifically and selectively blocking α9β1 and α4β1 integrins binding sites on C-C loop of Extra Domain A (EDA). Irigenin shows anti-cancer properties. It sensitizes TRAIL-induced apoptosis via enhancing pro-apoptotic molecules in gastric cancer cells[1].

   

Adenine

7H-purin-6-amine

C5H5N5 (135.0545)


Adenine is the parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6. It has a role as a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine nucleobase and a member of 6-aminopurines. It derives from a hydride of a 9H-purine. A purine base and a fundamental unit of adenine nucleotides. Adenine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Adenine is a natural product found in Fritillaria cirrhosa, Annona purpurea, and other organisms with data available. Adenine is a purine nucleobase with an amine group attached to the carbon at position 6. Adenine is the precursor for adenosine and deoxyadenosine nucleosides. Adenine is a purine base. Adenine is found in both DNA and RNA. Adenine is a fundamental component of adenine nucleotides. Adenine forms adenosine, a nucleoside, when attached to ribose, and deoxyadenosine when attached to deoxyribose; it forms adenosine triphosphate (ATP), a nucleotide, when three phosphate groups are added to adenosine. Adenosine triphosphate is used in cellular metabolism as one of the basic methods of transferring chemical energy between chemical reactions. Purine inborn errors of metabolism (IEM) are serious hereditary disorders, which should be suspected in any case of neonatal fitting, failure to thrive, recurrent infections, neurological deficit, renal disease, self-mutilation and other manifestations. Investigation usually starts with uric acid (UA) determination in urine and plasma. (OMIM 300322, 229600, 603027, 232400, 232600, 232800, 201450, 220150, 232200, 162000, 164050, 278300). (A3372, A3373). Adenine is a metabolite found in or produced by Saccharomyces cerevisiae. A purine base and a fundamental unit of ADENINE NUCLEOTIDES. See also: adenine; dextrose, unspecified form (component of) ... View More ... Adenine is a purine base. Adenine is found in both DNA and RNA. Adenine is a fundamental component of adenine nucleotides. Adenine forms adenosine, a nucleoside, when attached to ribose, and deoxyadenosine when attached to deoxyribose; it forms adenosine triphosphate (ATP), a nucleotide, when three phosphate groups are added to adenosine. Adenosine triphosphate is used in cellular metabolism as one of the basic methods of transferring chemical energy between chemical reactions. Purine inborn errors of metabolism (IEM) are serious hereditary disorders, which should be suspected in any case of neonatal fitting, failure to thrive, recurrent infections, neurological deficit, renal disease, self-mutilation and other manifestations. Investigation usually starts with uric acid (UA) determination in urine and plasma. (OMIM 300322, 229600, 603027, 232400, 232600, 232800, 201450, 220150, 232200, 162000, 164050, 278300). (PMID: 17052198, 17520339). Widespread throughout animal and plant tissue, purine components of DNA, RNA, and coenzymes. Vitamin The parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6. Adenine (/ˈædɪnɪn/) (symbol A or Ade) is a purine nucleobase. It is one of the four nucleobases in the nucleic acids of DNA, the other three being guanine (G), cytosine (C), and thymine (T). Adenine derivatives have various roles in biochemistry including cellular respiration, in the form of both the energy-rich adenosine triphosphate (ATP) and the cofactors nicotinamide adenine dinucleotide (NAD), flavin adenine dinucleotide (FAD) and Coenzyme A. It also has functions in protein synthesis and as a chemical component of DNA and RNA.[2] The shape of adenine is complementary to either thymine in DNA or uracil in RNA. The adjacent image shows pure adenine, as an independent molecule. When connected into DNA, a covalent bond is formed between deoxyribose sugar and the bottom left nitrogen (thereby removing the existing hydrogen atom). The remaining structure is called an adenine residue, as part of a larger molecule. Adenosine is adenine reacted with ribose, as used in RNA and ATP; Deoxyadenosine is adenine attached to deoxyribose, as used to form DNA. Adenine forms several tautomers, compounds that can be rapidly interconverted and are often considered equivalent. However, in isolated conditions, i.e. in an inert gas matrix and in the gas phase, mainly the 9H-adenine tautomer is found.[3][4] Purine metabolism involves the formation of adenine and guanine. Both adenine and guanine are derived from the nucleotide inosine monophosphate (IMP), which in turn is synthesized from a pre-existing ribose phosphate through a complex pathway using atoms from the amino acids glycine, glutamine, and aspartic acid, as well as the coenzyme tetrahydrofolate. Adenine (6-Aminopurine), a purine, is one of the four nucleobases in the nucleic acid of DNA. Adenine acts as a chemical component of DNA and RNA. Adenine also plays an important role in biochemistry involved in cellular respiration, the form of both ATP and the cofactors (NAD and FAD), and protein synthesis[1][2][3]. Adenine (6-Aminopurine), a purine, is one of the four nucleobases in the nucleic acid of DNA. Adenine acts as a chemical component of DNA and RNA. Adenine also plays an important role in biochemistry involved in cellular respiration, the form of both ATP and the cofactors (NAD and FAD), and protein synthesis[1][2][3]. Adenine (6-Aminopurine), a purine, is one of the four nucleobases in the nucleic acid of DNA. Adenine acts as a chemical component of DNA and RNA. Adenine also plays an important role in biochemistry involved in cellular respiration, the form of both ATP and the cofactors (NAD and FAD), and protein synthesis[1][2][3].

   

Aristolochic acid

6-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaene-11-carboxylic acid

C17H11NO7 (341.0535)


Aristolochic acid A is an aristolochic acid that is phenanthrene-1-carboxylic acid that is substituted by a methylenedioxy group at the 3,4 positions, by a methoxy group at position 8, and by a nitro group at position 10. It is the most abundant of the aristolochic acids and is found in almost all Aristolochia (birthworts or pipevines) species. It has been tried in a number of treatments for inflammatory disorders, mainly in Chinese and folk medicine. However, there is concern over their use as aristolochic acid is both carcinogenic and nephrotoxic. It has a role as a nephrotoxin, a carcinogenic agent, a mutagen, a toxin and a metabolite. It is a monocarboxylic acid, a C-nitro compound, a cyclic acetal, an organic heterotetracyclic compound, an aromatic ether and a member of aristolochic acids. Aristolochic acid is a natural product found in Thottea duchartrei, Aristolochia, and other organisms with data available. Aristolochic acids are a family of carcinogenic, mutagenic, and nephrotoxic compounds commonly found in the Aristolochiaceae family of plants, including Aristolochia and Asarum (wild ginger), which are commonly used in Chinese herbal medicine. Aristolochic acid I is the most abundant of the aristolochic acids and is found in almost all Aristolochia species. Aristolochic acids are often accompanied by aristolactams. See also: Aristolochia fangchi root (part of). D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens Aristolochic acid A (Aristolochic acid I; TR 1736) is the main component of plant extract Aristolochic acids, which are found in various herbal plants of genus Aristolochia and Asarum. Aristolochic acid A significantly reduces both activator protein 1 (AP-1) and NF-κB activities. Aristolochic acid A reduces BLCAP gene expression in human cell lines[1]. Aristolochic acid A (Aristolochic acid I; TR 1736) is the main component of plant extract Aristolochic acids, which are found in various herbal plants of genus Aristolochia and Asarum. Aristolochic acid A significantly reduces both activator protein 1 (AP-1) and NF-κB activities. Aristolochic acid A reduces BLCAP gene expression in human cell lines[1].

   

Loganic_acid

(1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

C16H24O10 (376.1369)


Loganic acid is a cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1, 6 and 7 by beta-D-glucosyloxy, hydroxy and methyl groups respectively It has a role as a plant metabolite. It is a cyclopentapyran, an alpha,beta-unsaturated monocarboxylic acid and a glucoside. It is a conjugate acid of a loganate. Loganic acid is a natural product found in Strychnos axillaris, Strychnos cocculoides, and other organisms with data available. A cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1, 6 and 7 by beta-D-glucosyloxy, hydroxy and methyl groups respectively KEIO_ID L043 Loganic acid is an iridoid isolated from cornelian cherry fruits. Loganic acid can modulate diet-induced atherosclerosis and redox status. Loganic acid has strong free radical scavenging activity and remarkable cyto-protective effect against heavy metal mediated toxicity[1][2]. Loganic acid is an iridoid isolated from cornelian cherry fruits. Loganic acid can modulate diet-induced atherosclerosis and redox status. Loganic acid has strong free radical scavenging activity and remarkable cyto-protective effect against heavy metal mediated toxicity[1][2].

   

Alizarina

1,2-dihydroxyanthracene-9,10-dione

C14H8O4 (240.0423)


Alizarin is a dihydroxyanthraquinone that is anthracene-9,10-dione in which the two hydroxy groups are located at positions 1 and 2. It has a role as a chromophore, a dye and a plant metabolite. Alizarin has been reported in Rubia lanceolata, Rubia argyi COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8028 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Alizarin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=72-48-0 (retrieved 2024-12-18) (CAS RN: 72-48-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

   

Aucubin

(2S,3R,4S,5S,6R)-2-(((1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

C15H22O9 (346.1264)


Aucubin is found in common verbena. Aucubin is a monoterpenoid based compound. Aucubin, like all iridoids, has a cyclopentan-[C]-pyran skeleton. Iridoids can consist of ten, nine, or rarely eight carbons in which C11 is more frequently missing than C10. Aucubin has 10 carbons with the C11 carbon missing. The stereochemical configurations at C5 and C9 lead to cis fused rings, which are common to all iridoids containing carbocylclic- or seco-skeleton in non-rearranged form. Oxidative cleavage at C7-C8 bond affords secoiridoids. The last steps in the biosynthesis of iridoids usually consist of O-glycosylation and O-alkylation. Aucubin, a glycoside iridoid, has an O-linked glucose moiety. Aucubin is an iridoid glycoside. Iridoids are commonly found in plants and function as defensive compounds. Irioids decrease the growth rates of many generalist herbivores. Aucubin is found in the leaves of Aucuba japonica (Cornaceae), Eucommia ulmoides (Eucommiaceae), and Plantago asiatic (Plantaginaceae), etc, plants used in traditional Chinese and folk medicine. Aucubin was found to protect against liver damage induced by carbon tetrachloride or alpha-amanitin in mice and rats when 80 mg/kg was dosed intraperitoneally. Geranyl pyrophosphate is the precursor for iridoids. Geranyl phosphate is generated through the mevalonate pathway or the methylerythritol phosphate pathway. The initial steps of the pathway involve the fusion of three molecules of acetyl-CoA to produce the C6 compound 3-hydroxy-3-methylglutaryl-CoA (HMG-CoA). HMG-CoA is then reduced in two steps by the enzyme HMG-CoA reductase. The resulting mevalonate is then sequentially phosphorylated by two separate kinases, mevalonate kinase and phosphomevalonate kinase, to form 5-pyrophosphomevalonate. Phosphosphomevalonate decarboxylase through a concerted decarboxylation reaction affords isopentenyl pyrophosphate (IPP). IPP is the basic C5 building block that is added to prenyl phosphate cosubstrates to form longer chains. IPP is isomerized to the allylic ester dimethylallyl pyrophosphate (DMAPP) by IPP isomerase. Through a multistep process, including the dephosphorylation DMAPP, IPP and DMAPP are combinded to from the C10 compound geranyl pyrophosphate (GPP). Geranyl pyrophosphate is a major branch point for terpenoid synthesis. The cyclizaton reaction to form the iridoid pyrane ring may result from one of two routes: route 1 - a hydride nucleophillic attack on C1 will lead to 1-O-carbonyl atom attack on C3, yielding the lactone ring; route 2 - loss of proton from carbon 4 leads to the formation of a double bond C3-C4; consequently the 3-0-carbonyl atom will attach to C1 Aucubin is a monoterpenoid based compound. Aucubin, like all iridoids, has a cyclopentan-[C]-pyran skeleton. Iridoids can consist of ten, nine, or rarely eight carbons in which C11 is more frequently missing than C10. Aucubin has 10 carbons with the C11 carbon missing. The stereochemical configurations at C5 and C9 lead to cis fused rings, which are common to all iridoids containing carbocylclic- or seco-skeleton in non-rearranged form. Oxidative cleavage at C7-C8 bond affords secoiridoids. The last steps in the biosynthesis of iridoids usually consist of O-glycosylation and O-alkylation. Aucubin, a glycoside iridoid, has an O-linked glucose moiety.; Aucubin is an iridoid glycoside. Iridoids are commonly found in plants and function as defensive compounds. Irioids decrease the growth rates of many generalist herbivores. Aucubin is found in the leaves of Aucuba japonica (Cornaceae), Eucommia ulmoides (Eucommiaceae), and Plantago asiatic (Plantaginaceae), etc, plants used in traditional Chinese and folk medicine. Aucubin was found to protect against liver damage induced by carbon tetrachloride or alpha-amanitin in mice and rats when 80 mg/kg was dosed intraperitoneally.; Geranyl pyrophosphate is the precursor for iridoids. Geranyl phosphate is generated through the mevalonate pathway or the methylerythritol phosphate pathway. The initial steps of the pathway involve the fusion of three molecules of acetyl-CoA to produce the C6 compound 3-hydroxy-3-methylglutaryl-CoA (HMG-CoA). HMG-CoA is then reduced in two steps by the enzyme HMG-CoA reductase. The resulting mevalonate is then sequentially phosphorylated by two separate kinases, mevalonate kinase and phosphomevalonate kinase, to form 5-pyrophosphomevalonate. Phosphosphomevalonate decarboxylase through a concerted decarboxylation reaction affords isopentenyl pyrophosphate (IPP). IPP is the basic C5 building block that is added to prenyl phosphate cosubstrates to form longer chains. IPP is isomerized to the allylic ester dimethylallyl pyrophosphate (DMAPP) by IPP isomerase. Through a multistep process, including the dephosphorylation DMAPP, IPP and DMAPP are combinded to from the C10 compound geranyl pyrophosphate (GPP). Geranyl pyrophosphate is a major branch point for terpenoid synthesis.; The cyclizaton reaction to form the iridoid pyrane ring may result from one of two routes: route 1 - a hydride nucleophillic attack on C1 will lead to 1-O-carbonyl atom attack on C3, yielding the lactone ring; route 2 - loss of proton from carbon 4 leads to the formation of a double bond C3-C4; consequently the 3-0-carbonyl atom will attach to C1. Aucubin is an organic molecular entity. It has a role as a metabolite. Aucubin is a natural product found in Verbascum lychnitis, Plantago media, and other organisms with data available. See also: Chaste tree fruit (part of); Rehmannia glutinosa Root (part of); Plantago ovata seed (part of). Aucubin, an iridoid glucoside, is isolated from Plantago asiatica, Eucommia ulmoides, the leaves of Aucuba japonica and more recently from butterfly larva. Aucubin has many biological activities, such as antioxidant, anti-aging, anti-inflammatory, antimicrobial, anti-fibrotic, anti-cancer, hepatoprotective, neuroprotective and osteoprotective effects[1][2][3]. Aucubin, an iridoid glucoside, is isolated from Plantago asiatica, Eucommia ulmoides, the leaves of Aucuba japonica and more recently from butterfly larva. Aucubin has many biological activities, such as antioxidant, anti-aging, anti-inflammatory, antimicrobial, anti-fibrotic, anti-cancer, hepatoprotective, neuroprotective and osteoprotective effects[1][2][3].

   

(R)-Higenamine

6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-, (+-)-

C16H17NO3 (271.1208)


(RS)-norcoclaurine is a norcoclaurine. It is a conjugate base of a (RS)-norcoclaurinium. Higenamine is under investigation in clinical trial NCT01451229 (Pharmacokinetics and Pharmacodynamics of Higenamine in Chinese Healthy Subjects). Higenamine is a natural product found in Delphinium caeruleum, Aconitum triphyllum, and other organisms with data available. (R)-Higenamine is found in coffee and coffee products. (R)-Higenamine is an alkaloid from the seed embryo of Nelumbo nucifera (East India lotus). D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D006401 - Hematologic Agents > D005343 - Fibrinolytic Agents D020011 - Protective Agents > D002316 - Cardiotonic Agents D000893 - Anti-Inflammatory Agents D050299 - Fibrin Modulating Agents D002317 - Cardiovascular Agents D018501 - Antirheumatic Agents

   

Trans-4-hydroxyproline

(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid

C5H9NO3 (131.0582)


Trans-4-hydroxy-L-proline is an optically active form of 4-hydroxyproline having L-trans-configuration. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is a tautomer of a trans-4-hydroxy-L-proline zwitterion. Hydroxyproline is a neutral heterocyclic protein amino acid. It is found in collagen and as such it is common in many gelatin products. Hydroxyproline is mostly used as a diagnostic marker of bone turnover and liver fibrosis. Therapeutically, hydroxyproline is being studied as an an experimental medicine but is approved in France as a combination topical gel product called Cicactive for small, superficial wounds. Hydroxyproline is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Hydroxyproline is a nonessential amino acid derivative formed during post-translational protein modification through hydroxylation of the amino acid proline by the enzyme prolyl hydroxylase which requires vitamin C as a co-factor. Hydroxyproline is a major component of the protein collagen and plays a key role in the stability of the collagen triple helix. It can be used as an indicator to determine the amount of collagen. Increased hydroxyproline levels in the urine and/or serum are normally associated with degradation of connective tissue. Vitamin C deficiency decreases the conversion of proline to hydroxyproline, which leads to reduced collagen stability. 4-Hydroxyproline (or hydroxyproline or Hyp) is a major component of the protein collagen. Hydroxyproline is produced by hydroxylation of the amino acid proline and is, therefore, a post-translationally modified amino acid. Hydroxyproline and proline play key roles for collagen stability. In particular, they permit the sharp twisting of the collagen helix. Hydroxyproline is found in few proteins other than collagen. The only other mammalian protein which includes hydroxyproline is elastin. For this reason, hydroxyproline content has been used as an indicator to determine collagen and/or gelatin amount in tissue or biological samples. Increased serum and urine levels of hydroxyproline have been found in Pagets disease Hydroxyproline (Hyp) content in biological fluids is used as a parameter of collagen catabolism, especially bone resorption or tissue degradation. Bedridden and elderly individuals show significantly elevated serum levels of hydroxyproline in comparison to normal, active individuals Elevated levels of urinary hydroxyproline are also indicative of muscle damage Increased reactive oxygen species (ROS) are also known to accelerate collagen degradation. Hydroxyproline levels increase in cases of depression and stress (A3486, A3487, A3488, A3489). See also: Hydroxyproline; niacinamide (component of); Hydroxyproline; octinoxate (component of) ... View More ... 4-Hydroxyproline (hydroxyproline or Hyp) is a major component of the protein collagen. Hydroxyproline is produced by hydroxylation of the amino acid proline and is, therefore, a post-translationally modified, non-essential amino acid. Hydroxyproline and proline play key roles in collagen stability. In particular, they permit the sharp twisting of the collagen helix. Hydroxyproline is found in few proteins other than collagen. The only other mammalian protein which includes hydroxyproline is elastin. For this reason, hydroxyproline content has been used as an indicator to determine collagen and/or gelatin amount in tissue or biological samples. Increased serum and urine levels of hydroxyproline have been found in Pagets disease (PMID: 436278). Hydroxyproline (Hyp) content in biological fluids is used as a parameter of collagen catabolism, especially bone resorption or tissue degradation. Bedridden and elderly individuals show significantly elevated serum levels of hydroxyproline in comparison to normal, active individuals (PMID: 10706420). Elevated levels of urinary hydroxyproline are also indicative of muscle damage (PMID: 21988268). Increased reactive oxygen species (ROS) are also known to accelerate collagen degradation. Hydroxyproline levels increase in cases of depression and stress (PMID: 21483218). 4-Hydroxyproline is found to be associated with Alzheimers disease, and also hydroxyprolinemia and iminoglycinuria which are both inborn errors of metabolism. 4-Hydroxyproline is also involved in metabolic disorders such as hyperprolinemia type I, hyperornithinemia with gyrate atrophy (HOGA), L-arginine:glycine amidinotransferase deficiency, creatine deficiency, and guanidinoacetate methyltransferase deficiency. A deficiency in ascorbic acid can result in impaired hydroxyproline formation (PubChem). trans-4-Hydroxy-L-proline is a biomarker for the consumption of processed meat. Constituent of proteins [DFC]. 4-hydroxyproline is a biomarker for the consumption of processed meat An optically active form of 4-hydroxyproline having L-trans-configuration. L-Hydroxyproline, one of the hydroxyproline (Hyp) isomers, is a useful chiral building block in the production of many pharmaceuticals. L-Hydroxyproline, one of the hydroxyproline (Hyp) isomers, is a useful chiral building block in the production of many pharmaceuticals.

   

Dioscin

(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5R,6R,7S,8R,9S,12S,13R,16S)-5,7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C45H72O16 (868.482)


Dioscin is a spirostanyl glycoside that consists of the trisaccharide alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc attached to position 3 of diosgenin via a glycosidic linkage. It has a role as a metabolite, an antifungal agent, an antiviral agent, an antineoplastic agent, an anti-inflammatory agent, a hepatoprotective agent, an apoptosis inducer and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a spirostanyl glycoside, a spiroketal, a hexacyclic triterpenoid and a trisaccharide derivative. It is functionally related to a diosgenin. It derives from a hydride of a spirostan. Dioscin is a natural product found in Ophiopogon intermedius, Dracaena draco, and other organisms with data available. See also: Dioscorea polystachya tuber (part of). A spirostanyl glycoside that consists of the trisaccharide alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc attached to position 3 of diosgenin via a glycosidic linkage. Dioscin is a member of the class of compounds known as steroidal saponins. Steroidal saponins are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Dioscin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Dioscin can be found in fenugreek and yam, which makes dioscin a potential biomarker for the consumption of these food products. [Raw Data] CBA65_Dioscin_pos_30eV.txt [Raw Data] CBA65_Dioscin_pos_20eV.txt [Raw Data] CBA65_Dioscin_pos_10eV.txt [Raw Data] CBA65_Dioscin_pos_50eV.txt [Raw Data] CBA65_Dioscin_pos_40eV.txt Dioscin (CCRIS 4123; Collettiside III) is a natural plant-derived steroidal saponin that has good anti-cancer activity against a variety of cancer cells. Dioscin (CCRIS 4123; Collettiside III) is a natural plant-derived steroidal saponin that has good anti-cancer activity against a variety of cancer cells.

   

codonolactone

[4aS-(4aalpha,8abeta,9abeta)]-4a,5,6,7,8,8a,9,9a-Octahydro-9a-hydroxy-3,8a-dimethyl-5-methylenenaphtho[2,3-b]furan-2(4H)-one

C15H20O3 (248.1412)


Atractylenolide III is a naphthofuran. It has a role as a metabolite. Atractylenolide III is a natural product found in Codonopsis canescens, Codonopsis subglobosa, and other organisms with data available. A natural product found in Atractylodes lancea. Atractylenolide-III is the main component of Atractylodes rhizome and has the activity of inducing apoptosis in lung cancer cells. Atractylenolide-III is the main component of Atractylodes rhizome and has the activity of inducing apoptosis in lung cancer cells.

   

Palmatine

dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-, hydroxide (1:1)

[C21H22NO4]+ (352.1549)


Annotation level-1 Palmatine is a berberine alkaloid and an organic heterotetracyclic compound. It has a role as a plant metabolite. Palmatine is a natural product found in Coptis chinensis var. brevisepala, Thalictrum petaloideum, and other organisms with data available. See also: Berberis aristata stem (part of). KEIO_ID P071; [MS2] KO009210 KEIO_ID P071

   

Hypaconitine

(3S,6S,6aS,7R,7aR,8R,9R,10S,11S,11aR,12R,13R,14R)-11a-acetoxy-9,11-dihydroxy-6,10,13-trimethoxy-3-(methoxymethyl)-1-methyltetradecahydro-1H-3,6a,12-(epiethane[1,1,2]triyl)-7,9-methanonaphtho[2,3-b]azocin-8-yl benzoate

C33H45NO10 (615.3043)


Hypaconitine is a diterpenoid. Hypaconitine is a natural product found in Aconitum japonicum, Aconitum firmum, and other organisms with data available. Annotation level-1 Hypaconitine, an active and highly toxic constituent derived from Aconitum species, is widely used to treat rheumatism. IC50 value: Target: In vitro: The present study investigated the metabolism of hypaconitine in vitro using male human liver microsomes. The primary contributors toward HA metabolism were CYP3A4 and 3A5, with secondary contributions by CYP2C19, 2D6 and CYP2E1 [1]. In vivo: Hypaconitine, an active and highly toxic constituent derived from Aconitum species, is widely used to treat rheumatism. IC50 value: Target: In vitro: The present study investigated the metabolism of hypaconitine in vitro using male human liver microsomes. The primary contributors toward HA metabolism were CYP3A4 and 3A5, with secondary contributions by CYP2C19, 2D6 and CYP2E1 [1]. In vivo:

   

Guaiazulene

1,4-dimethyl-7-propan-2-ylazulene

C15H18 (198.1408)


Guaiazulene is a sesquiterpene. It derives from a hydride of a guaiane. Guaiazulene is a natural product found in Mikania cordifolia, Santolina corsica, and other organisms with data available. obtained from essential oils, e.g. chamomile oil. 7-Isopropyl-1,4-dimethylazulene is found in many foods, some of which are fats and oils, fig, german camomile, and tea. 7-Isopropyl-1,4-dimethylazulene is found in fats and oils. 7-Isopropyl-1,4-dimethylazulene is obtained from essential oils, e.g. chamomile oil. S - Sensory organs > S01 - Ophthalmologicals Guaiazulene is present in several essential oils of medicinal and aromatic plants, with antioxidant activity. Guaiazulene has in vitro cytotoxic activity against neuron and N2a neuroblastom (N2a-NB) cells[1][2]. Guaiazulene. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=489-84-9 (retrieved 2024-11-06) (CAS RN: 489-84-9). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

   

Genipin

methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C11H14O5 (226.0841)


Genipin is found in beverages. Genipin is a constituent of Genipa americana (genipap) Genipin is an aglycone derived from an iridoid glycoside called geniposide present in fruit of Gardenia jasminoides. Genipin is an excellent natural cross-linker for proteins, collagen, gelatin, and chitosan cross-linking. It has a low acute toxicity, with LD50 i.v. 382 mg/kg in mice, therefore, much less toxic than glutaraldehyde and many other commonly used synthetic cross-linking regents. It is also used for pharmaceutical purposes, such as choleretic action for liver diseases control Genipin is an iridoid monoterpenoid. It has a role as an uncoupling protein inhibitor, a hepatotoxic agent, an apoptosis inhibitor, an antioxidant, an anti-inflammatory agent and a cross-linking reagent. Genipin is a natural product found in Gardenia jasminoides, Rothmannia globosa, and other organisms with data available. D005765 - Gastrointestinal Agents > D002756 - Cholagogues and Choleretics Constituent of Genipa americana (genipap) Genipin ((+)-Genipin) is a natural crosslinking reagent derived from Gardenia jasminoides Ellis fruits. Genipin inhibits UCP2 (uncoupling protein 2) in cells. Genipin has a variety of bioactivities, including modulation on proteins, antitumor, anti-inflammation, immunosuppression, antithrombosis, and protection of hippocampal neurons. Genipin also can be used for type 2 diabetes research[1][2]. Genipin ((+)-Genipin) is a natural crosslinking reagent derived from Gardenia jasminoides Ellis fruits. Genipin inhibits UCP2 (uncoupling protein 2) in cells. Genipin has a variety of bioactivities, including modulation on proteins, antitumor, anti-inflammation, immunosuppression, antithrombosis, and protection of hippocampal neurons. Genipin also can be used for type 2 diabetes research[1][2]. Genipin ((+)-Genipin) is a natural crosslinking reagent derived from Gardenia jasminoides Ellis fruits. Genipin inhibits UCP2 (uncoupling protein 2) in cells. Genipin has a variety of bioactivities, including modulation on proteins, antitumor, anti-inflammation, immunosuppression, antithrombosis, and protection of hippocampal neurons. Genipin also can be used for type 2 diabetes research[1][2].

   

Astaxanthin

3,3-Dihydroxy-beta,beta-carotene-4,4-dione;(S)-6-hydroxy-3-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-((S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-enyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl)-2,4,4-trimethylcyclohex-2-enone;

C40H52O4 (596.3865)


Astaxanthin (pronounced as-tuh-zan-thin) is a carotenoid. It belongs to a larger class of phytochemicals known as terpenes. It is classified as a xanthophyll, which means "yellow leaves". Like many carotenoids, it is a colorful, lipid-soluble pigment. Astaxanthin is produced by microalgae, yeast, salmon, trout, krill, shrimp, crayfish, crustaceans, and the feathers of some birds. Professor Basil Weedon was the first to map the structure of astaxanthin.; Astaxanthin is the main carotenoid pigment found in aquatic animals. It is also found in some birds, such as flamingoes, quails, and other species. This carotenoid is included in many well-known seafoods such as salmon, trout, red seabream, shrimp, lobster, and fish eggs. Astaxanthin, similar to other carotenoids, cannot be synthesized by animals and must be provided in the diet. Mammals, including humans, lack the ability to synthesize astaxanthin or to convert dietary astaxanthin into vitamin A. Astaxanthin belongs to the xanthophyll class of carotenoids. It is closely related to beta-carotene, lutein, and zeaxanthin, sharing with them many of the general metabolic and physiological functions attributed to carotenoids. In addition, astaxanthin has unique chemical properties based on its molecular structure. The presence of the hydroxyl (OH) and keto (CdO) moieties on each ionone ring explains some of its unique features, namely, the ability to be esterified and a higher antioxidant activity and a more polar nature than other carotenoids. In its free form, astaxanthin is considerably unstable and particularly susceptible to oxidation. Hence it is found in nature either conjugated with proteins (e.g., salmon muscle or lobster exoskeleton) or esterified with one or two fatty acids (monoester and diester forms), which stabilize the molecule. Various astaxanthin isomers have been characterized on the basis of the configuration of the two hydroxyl groups on the molecule. the geometrical and optical isomers of astaxanthin are distributed selectively in different tissues and that levels of free astaxanthin in the liver are greater than the corresponding concentration in the plasma, suggesting concentrative uptake by the liver. Astaxanthin, similar to other carotenoids, is a very lipophilic compound and has a low oral bioavailability. This criterion has limited the ability to test this compound in well-defined rodent models of human disease. (PMID: 16562856); Astaxanthin is a carotenoid widely used in salmonid and crustacean aquaculture to provide the pink color characteristic of that species. This application has been well documented for over two decades and is currently the major market driver for the pigment. Additionally, astaxanthin also plays a key role as an intermediary in reproductive processes. Synthetic astaxanthin dominates the world market but recent interest in natural sources of the pigment has increased substantially. Common sources of natural astaxanthin are the green algae Haematococcus pluvialis, the red yeast, Phaffia rhodozyma, as well as crustacean byproducts. Astaxanthin possesses an unusual antioxidant activity which has caused a surge in the nutraceutical market for the encapsulated productand is) also, health benefits such as cardiovascular disease prevention, immune system boosting, bioactivity against Helycobacter pylori, and cataract prevention, have been associated with astaxanthin consumption. Research on the health benefits of astaxanthin is very recent and has mostly been performed in vitro or at the pre-clinical level with humans. (PMID: 16431409); Astaxanthin, unlike some carotenoids, does not convert to Vitamin A (retinol) in the human body. Too much Vitamin A is toxic for a human, but astaxanthin is not. However, it is a powerful antioxidant; it is claimed to be 10 times more capable than other carotenoids. However, other sources suggest astaxanthin has slightly lower antioxidant activity than other carotenoids.; While astaxanthin is a natural nutr... Astaxanthin is the main carotenoid pigment found in aquatic animals. It is also found in some birds, such as flamingoes, quails, and other species. This carotenoid is included in many well-known seafoods such as salmon, trout, red seabream, shrimp, lobster, and fish eggs. Astaxanthin, similar to other carotenoids, cannot be synthesized by animals and must be provided in the diet. Mammals, including humans, lack the ability to synthesize astaxanthin or to convert dietary astaxanthin into vitamin A. Astaxanthin belongs to the xanthophyll class of carotenoids. It is closely related to beta-carotene, lutein, and zeaxanthin, sharing with them many of the general metabolic and physiological functions attributed to carotenoids. In addition, astaxanthin has unique chemical properties based on its molecular structure. The presence of the hydroxyl (OH) and keto (CdO) moieties on each ionone ring explains some of its unique features, namely, the ability to be esterified and a higher antioxidant activity and a more polar nature than other carotenoids. In its free form, astaxanthin is considerably unstable and particularly susceptible to oxidation. Hence it is found in nature either conjugated with proteins (e.g. salmon muscle or lobster exoskeleton) or esterified with one or two fatty acids (monoester and diester forms) which stabilize the molecule. Various astaxanthin isomers have been characterized on the basis of the configuration of the two hydroxyl groups on the molecule. The geometrical and optical isomers of astaxanthin are distributed selectively in different tissues and levels of free astaxanthin in the liver are greater than the corresponding concentration in the plasma, suggesting concentrative uptake by the liver. Astaxanthin, similar to other carotenoids, is a very lipophilic compound and has a low oral bioavailability. This criterion has limited the ability to test this compound in well-defined rodent models of human disease (PMID: 16562856). Astaxanthin is a carotenoid widely used in salmonid and crustacean aquaculture to provide the pink colour characteristic of that species. This application has been well documented for over two decades and is currently the major market driver for the pigment. Additionally, astaxanthin also plays a key role as an intermediary in reproductive processes. Synthetic astaxanthin dominates the world market but recent interest in natural sources of the pigment has increased substantially. Common sources of natural astaxanthin are the green algae Haematococcus pluvialis (the red yeast), Phaffia rhodozyma, as well as crustacean byproducts. Astaxanthin possesses an unusual antioxidant activity which has caused a surge in the nutraceutical market for the encapsulated product. Also, health benefits such as cardiovascular disease prevention, immune system boosting, bioactivity against Helicobacter pylori, and cataract prevention, have been associated with astaxanthin consumption. Research on the health benefits of astaxanthin is very recent and has mostly been performed in vitro or at the pre-clinical level with humans (PMID: 16431409). Astaxanthin is used in fish farming to induce trout flesh colouring. Astaxanthin is a carotenone that consists of beta,beta-carotene-4,4-dione bearing two hydroxy substituents at positions 3 and 3 (the 3S,3S diastereomer). A carotenoid pigment found mainly in animals (crustaceans, echinoderms) but also occurring in plants. It can occur free (as a red pigment), as an ester, or as a blue, brown or green chromoprotein. It has a role as an anticoagulant, an antioxidant, a food colouring, a plant metabolite and an animal metabolite. It is a carotenone and a carotenol. It derives from a hydride of a beta-carotene. Astaxanthin is a keto-carotenoid in the terpenes class of chemical compounds. It is classified as a xanthophyll but it is a carotenoid with no vitamin A activity. It is found in the majority of aquatic organisms with red pigment. Astaxanthin has shown to mediate anti-oxidant and anti-inflammatory actions. It may be found in fish feed or some animal food as a color additive. Astaxanthin is a natural product found in Ascidia zara, Linckia laevigata, and other organisms with data available. Astaxanthin is a natural and synthetic xanthophyll and nonprovitamin A carotenoid, with potential antioxidant, anti-inflammatory and antineoplastic activities. Upon administration, astaxanthin may act as an antioxidant and reduce oxidative stress, thereby preventing protein and lipid oxidation and DNA damage. By decreasing the production of reactive oxygen species (ROS) and free radicals, it may also prevent ROS-induced activation of nuclear factor-kappa B (NF-kB) transcription factor and the production of inflammatory cytokines such as interleukin-1beta (IL-1b), IL-6 and tumor necrosis factor-alpha (TNF-a). In addition, astaxanthin may inhibit cyclooxygenase-1 (COX-1) and nitric oxide (NO) activities, thereby reducing inflammation. Oxidative stress and inflammation play key roles in the pathogenesis of many diseases, including cardiovascular, neurological, autoimmune and neoplastic diseases. A carotenone that consists of beta,beta-carotene-4,4-dione bearing two hydroxy substituents at positions 3 and 3 (the 3S,3S diastereomer). A carotenoid pigment found mainly in animals (crustaceans, echinoderms) but also occurring in plants. It can occur free (as a red pigment), as an ester, or as a blue, brown or green chromoprotein. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids C308 - Immunotherapeutic Agent > C210 - Immunoadjuvant C2140 - Adjuvant

   

Azulene

InChI=1/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8

C10H8 (128.0626)


Azulene is a mancude carbobicyclic parent consisting of a cycloheptatriene and cyclopentadiene rings. It has a role as a plant metabolite and a volatile oil component. It is an ortho-fused bicyclic arene, a member of azulenes and a mancude carbobicyclic parent. Azulene is a natural product found in Anthemis cretica, Achillea millefolium, and other organisms with data available. Azulene is one of over 100 different polycyclic aromatic hydrocarbons (PAHs). PAHs are chemicals that are formed during the incomplete burning organic substances, such as fossil fuels. They are usually found as a mixture containing two or more of these compounds. (L10) A mancude carbobicyclic parent consisting of a cycloheptatriene and cyclopentadiene rings. D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Same as: D09768 Azulene (Cyclopentacycloheptene) is as an isomer of naphthalene with high anti-HIV activity. Azulene, isolated from the distillation of chamomile oil, is a scaffold in medicinal chemistry[1][2][3]. Azulene (Cyclopentacycloheptene) is as an isomer of naphthalene with high anti-HIV activity. Azulene, isolated from the distillation of chamomile oil, is a scaffold in medicinal chemistry[1][2][3].

   

L-Ascorbic acid

(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2,5-dihydrofuran-2-one

C6H8O6 (176.0321)


L-ascorbic acid is a white to very pale yellow crystalline powder with a pleasant sharp acidic taste. Almost odorless. (NTP, 1992) L-ascorbic acid is the L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate. It has a role as a coenzyme, a flour treatment agent, a food antioxidant, a plant metabolite, a cofactor, a skin lightening agent and a geroprotector. It is an ascorbic acid and a vitamin C. It is a conjugate acid of a L-ascorbate. It is an enantiomer of a D-ascorbic acid. A six carbon compound related to glucose. It is found naturally in citrus fruits and many vegetables. Ascorbic acid is an essential nutrient in human diets, and necessary to maintain connective tissue and bone. Its biologically active form, vitamin C, functions as a reducing agent and coenzyme in several metabolic pathways. Vitamin C is considered an antioxidant. Ascorbic acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Ascorbic acid is a Vitamin C. Ascorbic Acid is a natural product found in Populus tremula, Rosa platyacantha, and other organisms with data available. Ascorbic Acid is a natural water-soluble vitamin (Vitamin C). Ascorbic acid is a potent reducing and antioxidant agent that functions in fighting bacterial infections, in detoxifying reactions, and in the formation of collagen in fibrous tissue, teeth, bones, connective tissue, skin, and capillaries. Found in citrus and other fruits, and in vegetables, vitamin C cannot be produced or stored by humans and must be obtained in the diet. (NCI04) A six carbon compound related to glucose. It is found naturally in citrus fruits and many vegetables. Ascorbic acid is an essential nutrient in human diets, and necessary to maintain connective tissue and bone. Its biologically active form, vitamin C, functions as a reducing agent and coenzyme in several metabolic pathways. Vitamin C is considered an antioxidant. See also: Sodium Ascorbate (active moiety of); D-ascorbic acid (related); Magnesium Ascorbyl Phosphate (active moiety of) ... View More ... G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids > G01AD - Organic acids A - Alimentary tract and metabolism > A11 - Vitamins > A11G - Ascorbic acid (vitamin c), incl. combinations > A11GA - Ascorbic acid (vitamin c), plain B - Blood and blood forming organs > B03 - Antianemic preparations > B03A - Iron preparations > B03AA - Iron bivalent, oral preparations COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D018977 - Micronutrients > D014815 - Vitamins S - Sensory organs > S01 - Ophthalmologicals L-Ascorbic acid (L-Ascorbate), an electron donor, is an endogenous antioxidant agent. L-Ascorbic acid inhibits selectively Cav3.2 channels with an IC50 of 6.5 μM. L-Ascorbic acid is also a collagen deposition enhancer and an elastogenesis inhibitor[1][2][3]. L-Ascorbic acid exhibits anti-cancer effects through the generation of reactive oxygen species (ROS) and selective damage to cancer cells[4]. L-Ascorbic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=50-81-7 (retrieved 2024-10-29) (CAS RN: 50-81-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

   

Prunasin

(R)-2-Phenyl-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)acetonitrile

C14H17NO6 (295.1056)


(R)-prunasin is a prunasin. Prunasin is a natural product found in Polypodium californicum, Chaenorhinum minus, and other organisms with data available. Prunasin is found in almond. Prunasin is isolated from kernels of Prunus species, immature fruits of Passiflora species and leaves of perilla (Perilla frutescens var. acuta) Prunasin belongs to the family of O-glycosyl Compounds. These are glycosides in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Isolated from kernels of Prunus subspecies, immature fruits of Passiflora subspecies and leaves of perilla (Perilla frutescens variety acuta). Prunasin is found in many foods, some of which are almond, sour cherry, black elderberry, and herbs and spices. Prunasin is found in almond. Prunasin is isolated from kernels of Prunus species, immature fruits of Passiflora species and leaves of perilla (Perilla frutescens var. acuta D004791 - Enzyme Inhibitors

   

Beta-Tyrosine

3-Amino-3-(4-hydroxyphenyl)propionic acid

C9H11NO3 (181.0739)


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

   

5-Hydroxylysine

alpha,epsilon-Diamino-delta-hydroxycaproic acid

C6H14N2O3 (162.1004)


5-Hydroxylysine (Hyl), also known as hydroxylysine or 5-Hydroxy-L-lysine, belongs to the class of organic compounds known as L-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Amino acids are organic compounds that contain amino (–NH2) and carboxyl (–COOH) functional groups, along with a side chain (R group) specific to each amino acid. 5-Hydroxylysine is a hydroxylated derivative of the amino acid lysine that is present in certain collagens, the chief structural protein of mammalian skin and connective tissue. 5-Hydroxylysine arises from a post-translational hydroxy modification of lysine and is biosynthesized from lysine via oxidation by lysyl hydroxylase enzymes. 5-Hydroxylysine can then undergo further modification by glycosylation, giving rise to galactosyl hydroxylysine (GH) and glucosylgalactosyl hydroxylysine (GGH). These glycosylated forms of hydroxylysine contribute to collagen’s unusual toughness and resiliency. The monoglycosylated, galactosyl-hydroxylysine is enriched in bone compared with the disaccharide form, glucosyl-galactosyl-hydroxylysine, which is the major form in skin. 5-Hydroxylysine exists in all eukaryotes, ranging from yeast to humans. It was first discovered in 1921 by Donald Van Slyke. Free forms of hydroxylysine arise through proteolytic degradation of collagen. Urinary excretion of 5-Hydroxylysine and its glycosides can be used as an index of collagen degradation, with high levels being indicative of more rapid or extensive collagen degradation (often seen in patients with thermal burns, Pagets disease of bone or hyperphosphatasia) (PMID: 404321). One of the natural protein-bound amino acids. Occurs free in plant tissues, e.g. Medicago sativa (alfalfa)

   

Trans-3-hydroxy-L-proline

(2S,3S)-3-Hydroxypyrrolidine-2-carboxylic acid

C5H9NO3 (131.0582)


Trans-3-hydroxy-l-proline is a substrate for: Trans-L-3-hydroxyproline dehydratase.

   

Pantoprazole

6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

C16H15F2N3O4S (383.0751)


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

   

Suberic acid

octanedioic acid

C8H14O4 (174.0892)


Suberic acid, also octanedioic acid, is a dicarboxylic acid, with formula C6H12(COOH)2. It is present in the urine of patients with fatty acid oxidation disorders (PMID 10404733). A metabolic breakdown product derived from oleic acid. Elevated levels of this unstaruated dicarboxylic acid are found in individuals with medium-chain acyl-CoA dehydrogenase deficiency (MCAD). Suberic acid is also found to be associated with carnitine-acylcarnitine translocase deficiency, malonyl-Coa decarboxylase deficiency, which are also inborn errors of metabolism. Isolated from the roots of Phaseolus vulgaris (kidney bean) CONFIDENCE standard compound; INTERNAL_ID 153 KEIO_ID S013 Suberic acid (Octanedioic acid) is found to be associated with carnitine-acylcarnitine translocase deficiency, malonyl-Coa decarboxylase deficiency. Suberic acid (Octanedioic acid) is found to be associated with carnitine-acylcarnitine translocase deficiency, malonyl-Coa decarboxylase deficiency.

   

Penconazole

1-(2,4-dichloro-beta-Propylphenethyl)-1H-1,2,4-triazole

C13H15Cl2N3 (283.0643)


CONFIDENCE standard compound; INTERNAL_ID 411; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9666; ORIGINAL_PRECURSOR_SCAN_NO 9664 CONFIDENCE standard compound; INTERNAL_ID 411; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9722; ORIGINAL_PRECURSOR_SCAN_NO 9721 CONFIDENCE standard compound; INTERNAL_ID 411; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9751; ORIGINAL_PRECURSOR_SCAN_NO 9750 CONFIDENCE standard compound; INTERNAL_ID 411; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9670; ORIGINAL_PRECURSOR_SCAN_NO 9668 CONFIDENCE standard compound; INTERNAL_ID 411; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9676; ORIGINAL_PRECURSOR_SCAN_NO 9675 CONFIDENCE standard compound; INTERNAL_ID 411; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9793; ORIGINAL_PRECURSOR_SCAN_NO 9792 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3107 D016573 - Agrochemicals D010575 - Pesticides

   

Lapachol

4-hydroxy-3-(3-methylbut-2-en-1-yl)-1,2-dihydronaphthalene-1,2-dione

C15H14O3 (242.0943)


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

   

Arecoline

1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester;hydrobromide

C8H13NO2 (155.0946)


Arecoline is a tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine. It has a role as a muscarinic agonist and a metabolite. It is a tetrahydropyridine, an enoate ester, a pyridine alkaloid and a methyl ester. An alkaloid obtained from the betel nut (Areca catechu), fruit of a palm tree. It is an agonist at both muscarinic and nicotinic acetylcholine receptors. It is used in the form of various salts as a ganglionic stimulant, a parasympathomimetic, and a vermifuge, especially in veterinary practice. It has been used as a euphoriant in the Pacific Islands. Arecoline is a natural product found in Piper betle and Areca catechu with data available. Arecoline is found in nuts. Arecoline is isolated from betel nuts Arecoline is an alkaloid natural product found in the areca nut, the fruit of the areca palm (Areca catechu). It is an oily liquid that is soluble in water, alcohols, and ether. Owing to its muscarinic and nicotinic agonist properties, arecoline has shown improvement in the learning ability of healthy volunteers. Since one of the hallmarks of Alzheimers disease is a cognitive decline, arecoline was suggested as a treatment to slow down this process and arecoline administered via i.v. route did indeed show modest verbal and spatial memory improvement in Alzheimers patients, though due to arecolines possible carcinogenic properties, it is not the first drug of choice for this degenerative disease. Arecoline has been shown to exhibit apoptotic, excitant and steroidogenic functions (A7876, A7878, A7879). Arecoline belongs to the family of Alkaloids and Derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. An alkaloid obtained from the betel nut (Areca catechu), fruit of a palm tree. It is an agonist at both muscarinic and nicotinic acetylcholine receptors. It is used in the form of various salts as a ganglionic stimulant, a parasympathomimetic, and a vermifuge, especially in veterinary practice. It has been used as a euphoriant in the Pacific Islands. Arecoline is found in nuts. Arecoline is isolated from betel nuts Arecoline is an alkaloid natural product found in the areca nut, the fruit of the areca palm (Areca catechu). It is an oily liquid that is soluble in water, alcohols, and ether. Owing to its muscarinic and nicotinic agonist properties, arecoline has shown improvement in the learning ability of healthy volunteers. Since one of the hallmarks of Alzheimers disease is a cognitive decline, arecoline was suggested as a treatment to slow down this process and arecoline administered via i.v. route did indeed show modest verbal and spatial memory improvement in Alzheimers patients, though due to arecolines possible carcinogenic properties, it is not the first drug of choice for this degenerative disease A tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine. D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018679 - Cholinergic Agonists C78272 - Agent Affecting Nervous System > C47796 - Cholinergic Agonist

   

Glycine

2-aminoacetic acid

C2H5NO2 (75.032)


Glycine (Gly), is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (–NH2) and carboxyl (–COOH) functional groups, along with a side chain (R group) specific to each amino acid. Glycine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Glycine is found in all organisms ranging from bacteria to plants to animals. It is classified as an aliphatic, non-polar amino acid and is the simplest of all amino acids. In humans, glycine is a nonessential amino acid, although experimental animals show reduced growth on low-glycine diets. The average adult human ingests 3 to 5 grams of glycine daily. Glycine is a colorless, sweet-tasting crystalline solid. It is the only achiral proteinogenic amino acid. Glycine was discovered in 1820 by the French chemist Henri Braconnot when he hydrolyzed gelatin by boiling it with sulfuric acid. The name comes from the Greek word glucus or "sweet tasting". Glycine is biosynthesized in the body from the amino acid serine, which is in turn derived from 3-phosphoglycerate. In the liver of vertebrates, glycine synthesis is catalyzed by glycine synthase (also called glycine cleavage enzyme). In addition to being synthesized from serine, glycine can also be derived from threonine, choline or hydroxyproline via inter-organ metabolism of the liver and kidneys. Glycine is degraded via three pathways. The predominant pathway in animals and plants is the reverse of the glycine synthase pathway. In this context, the enzyme system involved glycine metabolism is called the glycine cleavage system. The glycine cleavage system catalyzes the oxidative conversion of glycine into carbon dioxide and ammonia, with the remaining one-carbon unit transferred to folate as methylenetetrahydrofolate. It is the main catabolic pathway for glycine and it also contributes to one-carbon metabolism. Patients with a deficiency of this enzyme system have increased glycine in plasma, urine, and cerebrospinal fluid (CSF) with an increased CSF:plasma glycine ratio (PMID: 16151895). Glycine levels are effectively measured in plasma in both normal patients and those with inborn errors of glycine metabolism (http://www.dcnutrition.com/AminoAcids/). Nonketotic hyperglycinaemia (OMIM: 606899) is an autosomal recessive condition caused by deficient enzyme activity of the glycine cleavage enzyme system (EC 2.1.1.10). The glycine cleavage enzyme system comprises four proteins: P-, T-, H- and L-proteins (EC 1.4.4.2, EC 2.1.2.10, and EC 1.8.1.4 for P-, T-, and L-proteins). Mutations have been described in the GLDC (OMIM: 238300), AMT (OMIM: 238310), and GCSH (OMIM: 238330) genes encoding the P-, T-, and H-proteins respectively. Glycine is involved in the bodys production of DNA, hemoglobin, and collagen, and in the release of energy. The principal function of glycine is as a precursor to proteins. Most proteins incorporate only small quantities of glycine, a notable exception being collagen, which contains about 35\\\\\\% glycine. In higher eukaryotes, delta-aminolevulinic acid, the key precursor to porphyrins (needed for hemoglobin and cytochromes), is biosynthesized from glycine and succinyl-CoA by the enzyme ALA synthase. Glycine provides the central C2N subunit of all purines, which are key constituents of DNA and RNA. Glycine is an inhibitory neurotransmitter in the central nervous system, especially in the spinal cord, brainstem, and retina. When glycine receptors are activated, chloride enters the neuron via ionotropic receptors, causing an inhibitory postsynaptic potential (IPSP). Glycine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=56-40-6 (retrieved 2024-07-02) (CAS RN: 56-40-6). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Glycine is an inhibitory neurotransmitter in the CNS and also acts as a co-agonist along with glutamate, facilitating an excitatory potential at the glutaminergic N-methyl-D-aspartic acid (NMDA) receptors. Glycine is an inhibitory neurotransmitter in the CNS and also acts as a co-agonist along with glutamate, facilitating an excitatory potential at the glutaminergic N-methyl-D-aspartic acid (NMDA) receptors. Glycine is orally active. Glycine can be used to study cell protection, cancer, neurological diseases, and angiogenesis[1][2][3][4][5][6]. Glycine is an inhibitory neurotransmitter in the CNS and also acts as a co-agonist along with glutamate, facilitating an excitatory potential at the glutaminergic N-methyl-D-aspartic acid (NMDA) receptors.

   

Phenylacetylglutamine

(2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoic acid

C13H16N2O4 (264.111)


Phenylacetylglutamine is a product formed from the conjugation of phenylacetate and glutamine. Technically, it is the amino acid acetylation product of phenylacetate (or phenylbutyrate after beta-oxidation). Phenylacetylglutamine is a normal constituent of human urine, but other mammals such as the dog, cat, rat, monkey, sheep, and horse do not excrete this compound. Phenylacetyl-CoA and L-glutamine react to form phenylacetylglutamine and coenzyme A. The enzyme (glutamine N-acetyl transferase) that catalyzes this reaction has been purified from human liver mitochondria and shown to be a polypeptide species distinct from glycine-N-acyltransferase. Phenylacetylglutamine is a major nitrogenous metabolite that accumulates in uremia (PMID: 2791363, 8972626). It has been shown that over 50\\\% of urine phenylacetylglutamine may be derived from kidney conjugation of free plasma phenylacetic acid and/or from the kidneys preferential filtration of conjugated phenylacetic acid (PMID: 6420430). Phenylacetylglutamine is a microbial metabolite found in Christensenellaceae, Lachnospiraceae and Ruminococcaceae (PMID: 26241311). Phenylacetylglutamine is a product formed by the conjugation of phenylacetate and glutamine. Technically it is the amino acid acetylation product of phenylacetate (or phenylbutyrate after beta-oxidation). Phenylacetylglutamine is a normal constituent of human urine, but other mammals including the dog, cat, rat, monkey, sheep and horse do not excrete this compound. Phenylacetyl CoA and glutamine react to form phenylacetyl glutamine and Coenzyme A. The enzyme (Glutamine N-acetyl transferase) that catalyzes this reaction has been purified from human liver mitochondria and shown to be a distinct polypeptide species from glycine-N-acyltransferase. Phenylacetylglutamine is a major nitrogenous metabolite that accumulates in uremia. (PMID: 2791363; PMID: 8972626). It has been shown that over 50\\\% of urine phenylacetylglutamine may be derived from kidney conjugation of free plasma phenylacetic acid and/or from the kidneys preferential filtration of conjugated phenylacetic acid (PMID: 6420430) Phenylacetylglutamine is a colonic microbial metabolite from amino acid fermentation.

   

N-Nitrosodimethylamine

N-Methyl-N-nitrosomethanamine, 9ci

C2H6N2O (74.048)


N-Nitrosodimethylamine is found in pepper (Capsicum annuum). N-Nitrosodimethylamine is a food contaminant especially in cured meat products. N-Nitrosodimethylamine (NDMA), also known as dimethylnitrosamine (DMN), is a semi-volatile organic chemical that is highly toxic and is a suspected human carcinogen. The US Environmental Protection Agency has determined that the maximum admissible concentration of NDMA in drinking water is 7 ng L 1. The EPA has not yet set a regulatory maximum contaminant level (MCL) for drinking water. At high doses, it is a "potent hepatotoxin that can cause fibrosis of the liver" in rats. The induction of liver tumors in rats after chronic exposure to low doses is well-documented. Its toxic effects on humans are inferred from animal experiments but not well-established experimentally. NDMA is an industrial by-product or waste product of several industrial processes. It first came to attention as a groundwater contaminant in California in 1998 and 1999 at several sites that produced rocket fuel. Manufacturing of unsymmetrical dimethylhydrazine (UDMH), which is a component of rocket fuel that requires NDMA for its synthesis, proved to be the culprit in these cases. Of more general concern, water treatment via chlorination or chloramination of organic nitrogen-containing wastewater can lead to the production of NDMA at potentially harmful levels. Further, NDMA can form or be leached during treatment of water by anion exchange resins. Finally, NDMA is found at low levels in numerous items of human consumption including cured meat, fish, beer, and tobacco smoke, it is, however, unlikely to bioaccumulate CONFIDENCE standard compound; EAWAG_UCHEM_ID 3447 Food contaminant especies in cured meat products

   

13-HOTE

(9Z,11E,15Z)-(13S)-13-Hydroxyoctadeca-9,11,15-trienoic acid

C18H30O3 (294.2195)


13-HOTE is a biologically active lipid molecule produced due to altered intestinal lipid metabolism indicative of Alox15 activity. (PMID: 18258795) [HMDB] 13-HOTE is a biologically active lipid molecule produced due to altered intestinal lipid metabolism indicative of Alox15 activity. (PMID: 18258795).

   

Glutamylglutamic acid

(2S)-2-[(2S)-2-amino-4-carboxybutanamido]pentanedioic acid

C10H16N2O7 (276.0957)


Glutamylglutamic acid is a dipeptide composed of two glutamic acid residues, and is a proteolytic breakdown product of larger proteins. It belongs to the family of N-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Glutamylglutamic acid is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. KEIO_ID G043; [MS2] KO008970 KEIO_ID G043

   

Beta-Aminopropionitrile

β-Aminopropionitrile

C3H6N2 (70.0531)


beta-Aminopropionitrile is a toxic amino-acid derivative. On an unusual case of the Cantrell-sequence in a premature infant with associated dysmelia, aplasia of the right kidney, cerebellar hypoplasia and circumscribed aplasia of the cutis, maternal history suggested an occupational exposure to aminopropionitriles prior to pregnancy. The characteristic features of the Cantrell-sequence--anterior thoraco-abdominal wall defect with ectopia cordis and diaphragm, sternum, pericardium, and heart defects--have been observed in animals following maternal administration of beta-aminopropionitrile. Some species of lathyrus (chickling pea, Lathyrus sativus- related), notably Lathyrus odoratus, are unable to induce human lathyrism but contain beta-aminopropionitrile, that induces pathological changes in bone ("osteolathyrism") and blood vessels ("angiolathyrism") of experimental animals without damaging the nervous system. The administration of beta-aminopropionitrile has been proposed for pharmacological control of unwanted scar tissue in human beings. beta-Aminopropionitrile is a reagent used as an intermediate in the manufacture of beta-alanine and pantothenic acid. (PMID:367235, 6422318, 9394169, Am J Perinatol. 1997 Oct;14(9):567-71.). Constituent of chickling pea (Lathyrus sativus) C471 - Enzyme Inhibitor KEIO_ID A044 β-Aminopropionitrile (BAPN) is a specific, irreversible and orally active lysyl oxidase (LOX) inhibitor. β-Aminopropionitrile targets the active site of LOX or LOXL isoenzymes[1][2].

   

Lumichrome

7,8-dimethyl-1H,2H,3H,4H-benzo[g]pteridine-2,4-dione

C12H10N4O2 (242.0804)


Lumichrome, also known as light folinic acid or 7,8-dimethyl-10-ribitylisoalloxazine, is a derivative of riboflavin (vitamin B2). The chemical structure of lumichrome consists of a heterocyclic isoalloxazine ring, which is a fused pyridine and pyrazine ring system. The isoalloxazine ring contains a methyl group at the 7 and 8 positions and is substituted at the 10 position with a ribityl group, which is a 5-carbon chain derived from ribose with a methyl group at the 2’ position. Photocatalytic Activity: Lumichrome exhibits photocatalytic activity and can act as a photosensitizer. It can absorb light energy and transfer it to other molecules, potentially triggering photochemical reactions. Fluorescence: Lumichrome is known for its fluorescence properties. This characteristic makes it useful in various applications, including fluorescence microscopy and as a labeling agent in biological assays. Antioxidant Properties: Lumichrome has been found to have antioxidant properties. It can scavenge free radicals, which may help in protecting cells from oxidative stress. Metabolic Intermediate: In the body, lumichrome can be formed from riboflavin through photochemical or enzymatic degradation. It may play a role in the metabolism of flavins and could be involved in the recycling of flavin cofactors. Potential Biomarker: Due to its presence in biological tissues and its fluorescence properties, lumichrome has been proposed as a potential biomarker for certain diseases and conditions. Plant Pigment: In plants, lumichrome can be involved in light capture and energy transfer processes, although it is not a chlorophyll pigment. It may contribute to the overall light-harvesting capabilities of plant tissues. While lumichrome has several interesting chemical and biological properties, it is not considered an essential nutrient like its parent compound, riboflavin. Its exact role in biological systems is still an area of ongoing research. Lumichrome, a photodegradation product of Riboflavin, is an endogenous compound in humans. Lumichrome inhibits human lung cancer cell growth and induces apoptosis via a p53-dependent mechanism[1][2].

   

beta-Glycerophosphoric acid

2-HYDROXY-1-(hydroxymethyl)ethyl dihydrogen phosphoric acid

C3H9O6P (172.0137)


beta-Glycerophosphoric acid, also known as BGA or glycerol 2-phosphate, is a component of glycerolipid metabolism. It is formed in minor quanitites because the alpha glycerophosphorate is preferentially formed in this manner. beta-Glycerophosphoric acid is used as a biological buffer (Sigma-Aldrich). Glycerol-2-phosphate is a component of glycerolipid metabolism. It is formed in minor quanitites, as the alpha glycerophosphorate is preferentially formed in this manner. Also used as a biological buffer (Sigma-Aldrich) [HMDB] Acquisition and generation of the data is financially supported in part by CREST/JST.

   

Eupatilin

2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one; 5,7-Dihydroxy-3,4,6-trimethoxyflavone; 2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one; 4H-1-Benzopyran-4-one, 2-(3,4-diMethoxyphenyl)-5,7-dihydroxy-6-Methoxy-

C18H16O7 (344.0896)


Eupatilin is a trimethoxyflavone that is flavone substituted by hydroxy groups at C-5 and C-7 and methoxy groups at C-6, C-3 and C-4 respectively. Isolated from Citrus reticulata and Salvia tomentosa, it exhibits anti-inflammatory, anti-ulcer and antineoplastic activities. It has a role as an anti-ulcer drug, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antineoplastic agent, an anti-inflammatory agent and a metabolite. It is a trimethoxyflavone and a dihydroxyflavone. Eupatilin is a natural product found in Eupatorium capillifolium, Chromolaena odorata, and other organisms with data available. A trimethoxyflavone that is flavone substituted by hydroxy groups at C-5 and C-7 and methoxy groups at C-6, C-3 and C-4 respectively. Isolated from Citrus reticulata and Salvia tomentosa, it exhibits anti-inflammatory, anti-ulcer and antineoplastic activities. Eupatilin is found in herbs and spices. Eupatilin is isolated from Tanacetum vulgare (tansy Isolated from Tanacetum vulgare (tansy). Eupatilin is found in herbs and spices. Eupatilin, a lipophilic flavonoid isolated from Artemisia argyi Lévl. et Van., is a PPARα agonist, and possesses anti-apoptotic, anti-oxidative and anti-inflammatory activities. Eupatilin, a lipophilic flavonoid isolated from Artemisia argyi Lévl. et Van., is a PPARα agonist, and possesses anti-apoptotic, anti-oxidative and anti-inflammatory activities. Eupatilin, a lipophilic flavonoid isolated from Artemisia argyi Lévl. et Van., is a PPARα agonist, and possesses anti-apoptotic, anti-oxidative and anti-inflammatory activities.

   

Canthaxanthin

2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

C40H52O2 (564.3967)


Canthaxanthin, also known as Cantaxanthin, Cantaxanthine, or Canthaxanthine is a keto-carotenoid, a pigment widely distributed in nature. Carotenoids belong to a larger class of phytochemicals known as terpenoids. Canthaxanin is also classified as a xanthophyll. Xanthophylls are yellow pigments and form one of two major divisions of the carotenoid group; the other division is formed by the carotenes. Both are carotenoids. Xanthophylls and carotenes are similar in structure, but xanthophylls contain oxygen atoms while carotenes are purely hydrocarbons, which do not contain oxygen. Their content of oxygen causes xanthophylls to be more polar (in molecular structure) than carotenes and causes their separation from carotenes in many types of chromatography. (Carotenes are usually more orange in color than xanthophylls. Canthaxanthin is naturally found in bacteria, algae and some fungi. Canthaxanthin is associated with E number E161g and is approved for use as a food coloring agent in different countries, including the United States and the EU. Canthaxanthin is used as poultry feed additive to yield red color in skin and yolks. The European Union permits the use of canthaxanthin in feedstuff at a maximum content of 25 mg/kg of final feedstuff while the United States allows the use of this pigment in broiler chicken and salmonid fish feeds. Canthoxanthin was first isolated in edible chanterelle mushroom (Cantharellus cinnabarinus), from which it derived its name. It has also been found in green algae, bacteria, archea (a halophilic archaeon called Haloferax alexandrines), fungi and bioaccumulates in tissues and egg yolk from wild birds and at low levels in crustaceans and fish such as carp, golden grey mullet, and seabream. Canthaxanthin is not found in wild Atlantic Salmon, but is a minor carotenoid in Pacific Salmon. Canthaxanthin is used in farm-raised trout to give a red/orange color to their flesh similar to wild trout. Canthaxanthin has been used as a food additive for egg yolk, in cosmetics and as a pigmenting agent for human skin applications. It has also been used as a feed additive in fish and crustacean farms. Canthaxanthin is a potent lipid-soluble antioxidant (PMID: 2505240). Canthaxanthin increases resistance to lipid peroxidation primarily by enhancing membrane alpha-tocopherol levels and secondarily by providing weak direct antioxidant activity. Canthaxanthin biosynthesis in bacteria and algae proceeds from beta-carotene via the action of an enzyme known as a beta-carotene ketolase, that is able to add a carbonyl group to carbon 4 and 4 of the beta carotene molecule. Food colouring. Constituent of the edible mushroom (Cantharellus cinnabarinus), sea trout, salmon and brine shrimp. It is used in broiler chicken feed to enhance the yellow colour of chicken skin D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

   

Phyllanthin

4-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxy-benzene

C24H34O6 (418.2355)


Phyllanthin is a major bioactive lignan component of Phyllanthus amarus. Phyllanthin exhibits high antioxidative and hepatoprotective properties[1]. Phyllanthin is a major bioactive lignan component of Phyllanthus amarus. Phyllanthin exhibits high antioxidative and hepatoprotective properties[1].

   

epsilon-Caprolactone

epsilon-Captolactamium hydrogen sulfate

C6H10O2 (114.0681)


ε-Caprolactone, also known simply as caprolactone, is a compound belonging to the family of compounds known as lactones. Lactones are cyclic esters of hydroxyl carboxylic acids, wherein the functional group has become part of a ring structure with carbon atoms. Caprolactone consists of a seven membered ring derived from the cyclization of caproic acid. As a monomer it used in the production of highly specialized plastics and polymers. Caprolactone is produced by the Baeyer-Villiger oxidation of cyclohexanone with peracetic acid, and was used previously (until economically inviable) as a precursor in the production of caprolactam. Several other caprolactone isomers are known. These isomers include α-, β-, γ-, and δ-caprolactones. All are chiral. (R)-γ-caprolactone is a component of floral scents and of the aromas of some fruits and vegetables (Journal of Agricultural and Food Chemistry. 37: 413–418), while δ-caprolactone is found in heated milk fat (Journal of Dairy Science. 48 (5): 615–616).

   

11-Dehydrocorticosterone

(1S,2R,10S,11S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,17-dione

C21H28O4 (344.1987)


11-Dehydrocorticosterone is a mineral corticosteroid. The conversion of inactive 11-ketoglucocorticoids such as 11-dehydrocorticosterone) into active 11b-hydroxyglucocorticoids (such as corticosterone) is catalyzed by 11beta-hydroxysteroid dehydrogenase (11b-HSD1, EC 1.1.1.146), which is expressed in many tissues and plays an important role in metabolically relevant tissues such as the liver, adipose tissue, skeletal muscles and possibly kidney. Chronically elevated local glucocorticoid action as a result of increased 11beta-HSD1 activity rather than elevated systemic glucocorticoid levels has been associated with metabolic syndrome, which is characterized by obesity, insulin resistance, type 2 diabetes and cardiovascular complications. Recent studies indicate that compounds inhibiting 11beta-HSD1 activity ameliorate the adverse effects of excessive glucocorticoid concentrations on metabolic processes, providing promising opportunities for the development of therapeutic interventions. 11-dehydrocorticosterone and corticosterone display antinatriuretic activity, although 11-dehydrocorticosterone is generally a more potent sodium retainer than corticosterone. (PMID: 17584152, Endocr Metab Immune Disord Drug Targets. 2007 Jun;7(2):125-40.) [HMDB] 11-Dehydrocorticosterone is a mineral corticosteroid. The conversion of inactive 11-ketoglucocorticoids such as 11-dehydrocorticosterone) into active 11b-hydroxyglucocorticoids (such as corticosterone) is catalyzed by 11beta-hydroxysteroid dehydrogenase (11b-HSD1, EC 1.1.1.146), which is expressed in many tissues and plays an important role in metabolically relevant tissues such as the liver, adipose tissue, skeletal muscles and possibly kidney. Chronically elevated local glucocorticoid action as a result of increased 11beta-HSD1 activity rather than elevated systemic glucocorticoid levels has been associated with metabolic syndrome, which is characterized by obesity, insulin resistance, type 2 diabetes and cardiovascular complications. Recent studies indicate that compounds inhibiting 11beta-HSD1 activity ameliorate the adverse effects of excessive glucocorticoid concentrations on metabolic processes, providing promising opportunities for the development of therapeutic interventions. 11-dehydrocorticosterone and corticosterone display antinatriuretic activity, although 11-dehydrocorticosterone is generally a more potent sodium retainer than corticosterone. (PMID: 17584152, Endocr Metab Immune Disord Drug Targets. 2007 Jun;7(2):125-40.).

   

Algestone

16alpha,17-dihydroxypregn-4-ene-3,20-dione

C21H30O4 (346.2144)


D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D011372 - Progestins C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents

   

Prostaglandin E3

(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dien-1-yl]-5-oxocyclopentyl]hept-5-enoic acid

C20H30O5 (350.2093)


Prostaglandin E3 is from the cyclooxygenase metabolism of eicosapentaenoic acid.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 E3 is from the cyclooxygenase metabolism of eicosapentaenoic acid.

   

Bleomycin

(3-{[2-(2-{2-[(2S,3R)-2-[(2S,3S,4R)-4-[(2S,3R)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-[(3-{[4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-(1H-imidazol-5-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-hydroxybutanamido]ethyl}-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]formamido}propyl)dimethylsulfanium

C55H84N17O21S3+ (1414.519)


A complex of related glycopeptide antibiotics from Streptomyces verticillus consisting of bleomycin A2 and B2 (B2 CAS # 9060-10-0). It inhibits DNA metabolism and is used as an antineoplastic, especially for solid tumors. Bleomycin A2 is used as the representative structure for Bleomycin. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01D - Cytotoxic antibiotics and related substances C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C259 - Antineoplastic Antibiotic C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D000970 - Antineoplastic Agents

   

Pamidronate

(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid

C3H11NO7P2 (235.0011)


Pamidronate is only found in individuals that have used or taken this drug.Pamidronate, marketed as pamidronate disodium pentahydrate under the brand name Aredia, is a bisphosphonate. [Wikipedia]The mechanism of action of pamidronate is inhibition of bone resorption. Pamidronate adsorbs to calcium phosphate (hydroxyapatite) crystals in bone and may directly block dissolution of this mineral component of bone. In vitro studies also suggest that inhibition of osteoclast activity contributes to inhibition of bone resorption. Pamidronate also targets farnesyl pyrophosphate (FPP) synthase. Nitrogen-containing bisphosphonates (such as pamidronate, alendronate, risedronate, ibandronate and zoledronate) appear to act as analogues of isoprenoid diphosphate lipids, thereby inhibiting FPP synthase, an enzyme in the mevalonate pathway. Inhibition of this enzyme in osteoclasts prevents the biosynthesis of isoprenoid lipids (FPP and GGPP) that are essential for the post-translational farnesylation and geranylgeranylation of small GTPase signalling proteins. This activity inhibits osteoclast activity and reduces bone resorption and turnover. In postmenopausal women, it reduces the elevated rate of bone turnover, leading to, on average, a net gain in bone mass. M - Musculo-skeletal system > M05 - Drugs for treatment of bone diseases > M05B - Drugs affecting bone structure and mineralization > M05BA - Bisphosphonates C78281 - Agent Affecting Musculoskeletal System > C67439 - Bone Resorption Inhibitor D050071 - Bone Density Conservation Agents > D004164 - Diphosphonates

   

Carbon tetrachloride

Kohlenstofftetrachlorid

CCl4 (151.8754)


Grain fumigan

   

Alendronic acid

(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid

C4H13NO7P2 (249.0167)


Alendronate (Fosamax, Merck) is a bisphosphonate drug used for osteoporosis and several other bone diseases. It is marketed alone as well as in combination with vitamin D (2,800 U, under the name Fosavance). [HMDB] Alendronate (Fosamax, Merck) is a bisphosphonate drug used for osteoporosis and several other bone diseases. It is marketed alone as well as in combination with vitamin D (2,800 U, under the name Fosavance). M - Musculo-skeletal system > M05 - Drugs for treatment of bone diseases > M05B - Drugs affecting bone structure and mineralization > M05BA - Bisphosphonates C78281 - Agent Affecting Musculoskeletal System > C67439 - Bone Resorption Inhibitor D050071 - Bone Density Conservation Agents > D004164 - Diphosphonates

   

magnesium hydroxide

magnesium hydroxide

H2MgO2 (57.9905)


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

   

Calcium phosphate

Calcium phosphate (3:2)

Ca3O8P2 (309.7946)


A - Alimentary tract and metabolism > A12 - Mineral supplements > A12A - Calcium > A12AA - Calcium Component of flour bleaching mixtures, anticaking agent, dietary supplement, flavouring ingredient

   

Doxercalciferol

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C28H44O2 (412.3341)


H - Systemic hormonal preparations, excl. sex hormones and insulins > H05 - Calcium homeostasis > H05B - Anti-parathyroid agents D018977 - Micronutrients > D014815 - Vitamins > D004872 - Ergocalciferols D050071 - Bone Density Conservation Agents

   

Iopanoic acid

2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid

C11H12I3NO2 (570.8002)


CONFIDENCE standard compound; INTERNAL_ID 349; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5478; ORIGINAL_PRECURSOR_SCAN_NO 5476 CONFIDENCE standard compound; INTERNAL_ID 349; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5462; ORIGINAL_PRECURSOR_SCAN_NO 5461 CONFIDENCE standard compound; INTERNAL_ID 349; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5564; ORIGINAL_PRECURSOR_SCAN_NO 5559 CONFIDENCE standard compound; INTERNAL_ID 349; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5494; ORIGINAL_PRECURSOR_SCAN_NO 5489 CONFIDENCE standard compound; INTERNAL_ID 349; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5462; ORIGINAL_PRECURSOR_SCAN_NO 5460 CONFIDENCE standard compound; INTERNAL_ID 349; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5485; ORIGINAL_PRECURSOR_SCAN_NO 5483 V - Various > V08 - Contrast media > V08A - X-ray contrast media, iodinated > V08AC - Watersoluble, hepatotropic x-ray contrast media

   

Capillin

2,4-Hexadiyn-1-one, 1-phenyl- (9ci)

C12H8O (168.0575)


Capillin is found in herbs and spices. Capillin is a constituent of essential oil from Artemisia dracunculus (tarragon). Constituent of essential oil from Artemisia dracunculus (tarragon). Capillin is found in herbs and spices.

   

6-Hydroxyluteolin

2-(3,4-Dihydroxyphenyl)-5,6,7-trihydroxy-4H-1-benzopyran-4-one

C15H10O7 (302.0427)


Isolated from Valerianella eriocarpa (Italian corn salad). 6-Hydroxyluteolin is found in many foods, some of which are common thyme, mexican oregano, green vegetables, and lemon verbena. 6-Hydroxyluteolin is found in common thyme. 6-Hydroxyluteolin is isolated from Valerianella eriocarpa (Italian corn salad).

   

2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one

2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one; 5,6,3,4-Tetrahydroxy-7-methoxyflavone; 6-Hydroxyluteolin-7-methyl ether

C16H12O7 (316.0583)


Pedalitin is a tetrahydroxy-monohydroxy-flavone, with the four hydroxy groups at C-3,-4,-5 and 6, and the methoxy group at C-7. It has been isolated from a number of plant species, including Eremosparton songoricum, Rabdosia japonica and Ruellia tuberosa. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a metabolite. It is a tetrahydroxyflavone and a monomethoxyflavone. Pedalitin is a natural product found in Teucrium hircanicum, Tanacetum vulgare, and other organisms with data available. A tetrahydroxy-monohydroxy-flavone, with the four hydroxy groups at C-3,-4,-5 and 6, and the methoxy group at C-7. It has been isolated from a number of plant species, including Eremosparton songoricum, Rabdosia japonica and Ruellia tuberosa. 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one is found in fats and oils. 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one is isolated from Sesamum indicum (sesame Isolated from Sesamum indicum (sesame). 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one is found in fats and oils and sesame.

   

Hydrangenol

Isocoumarin, 3,4-dihydro-8-hydroxy-3-(p-hydroxyphenyl)- (6CI,7CI,8CI); 3,4-Dihydro-8-hydroxy-3-(4-hydroxyphenyl)-1H-2-benzopyran-1-one; (+/-)-Hydrangenol

C15H12O4 (256.0736)


Hydrangenol is a member of the class of dihydroisocoumarins that is 3,4-dihydroisocoumarin substituted by a hydroxy group at position 8 and a 4-hydroxyphenyl group at position 3. It has been isolated from the roots of Scorzonera judaica and exhibits anti-allergic activity. It has a role as an anti-allergic agent and a plant metabolite. It is a member of phenols and a member of dihydroisocoumarins. It is functionally related to a 3,4-dihydroisocoumarin. Hydrangenol is a natural product found in Hydrangea febrifuga, Hydrangea macrophylla, and Hydrangea serrata with data available. A member of the class of dihydroisocoumarins that is 3,4-dihydroisocoumarin substituted by a hydroxy group at position 8 and a 4-hydroxyphenyl group at position 3. It has been isolated from the roots of Scorzonera judaica and exhibits anti-allergic activity.

   

Maytansine

[(16Z,18E)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[acetyl(methyl)amino]propanoate

C34H46ClN3O10 (691.2872)


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

   

Aloperine

rel-(6R,6aR,13R,13aS)-2,3,4,6,6a,7,8,9,10,12,13,13a-Dodecahydro-1H-6,13-methanodipyrido[1,2-a:3,2-e]azocine

C15H24N2 (232.1939)


Aloperine is a natural product found in Thinicola incana, Sophora alopecuroides, and other organisms with data available. Aloperine is an alkaloid in sophora plants such as Sophora alopecuroides L, which has shown anti-cancer, anti-inflammatory and anti-virus properties[1]. Aloperine is widely used to treat patients with allergic contact dermatitis eczema and other skin inflammation in China[2]. Aloperine induces apoptosis and autophagy in HL-60 cells[1]. Aloperine is an alkaloid in sophora plants such as Sophora alopecuroides L, which has shown anti-cancer, anti-inflammatory and anti-virus properties[1]. Aloperine is widely used to treat patients with allergic contact dermatitis eczema and other skin inflammation in China[2]. Aloperine induces apoptosis and autophagy in HL-60 cells[1].

   

Reazurin

7-hydroxy-3-oxo-3H-phenoxazin-10-ium-10-olate

C12H7NO4 (229.0375)


D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents

   

alpha-Ionone

(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

C13H20O (192.1514)


alpha-Ionone, also known as (e)-alpha-ionone or trans-a-ionone, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. alpha-Ionone is a potentially toxic compound. Alpha-ionone is a neutral compound. Alpha-ionone has a dry, floral, and flower taste with a cedar wood-like scent. It is a naturally occurring organic compound found in a variety of essential oils, including rose oil, flowers from Boronia megastigma (brown boronia; doi: 10.21273/hortsci.30.4.876d) and coml oil. Alpha-ionone is found in highest concentrations in corns, tea, and carrots and in lower concentrations in hyssops, peppermints, and safflowers. Alpha-ionone has also been detected in common grapes, sour cherries, common wheats, garden tomato, and wakames making beta-ionone a potential biomarker for the consumption of these foods. Alpha-ionone is used as to make Vitamins A, E and K1. It is used as a fragrance in perfumes, cosmetics and personal care products, and household cleaners and detergents. Alpha-ionone is used as a food flavoring in beverages, ice cream, baked goods and candies. Alpha-ionone, also known as (E)-α-ionone or alpha-cyclocitrylideneacetone, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Alpha-ionone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Alpha-ionone is a sweet, floral, and fruity tasting compound and can be found in a number of food items such as tea, wild carrot, wild celery, and ginkgo nuts, which makes alpha-ionone a potential biomarker for the consumption of these food products. Alpha-ionone can be found primarily in saliva. Alpha-ionone exists in all eukaryotes, ranging from yeast to humans. Alpha-ionone is a non-carcinogenic (not listed by IARC) potentially toxic compound. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

   

Plicamycin

(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-2-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-6-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7-methyl-1,2,3,4-tetrahydroanthracen-1-one

C52H76O24 (1084.4726)


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

   

Magnesium oxide

Oxide, magnesium

MgO (39.98)


Magnesium oxide is only found in individuals that have used or taken this drug. It is an inorganic compound that occurs in nature as the mineral periclase. In aqueous media combines quickly with water to form magnesium hydroxide. It is used as an antacid and mild laxative and has many nonmedicinal uses. [PubChem]The term "Milk of Magnesia" was first used to describe a white aqueous, mildly alkaline suspension of magnesium hydroxide formulated at about 8\\%w/v. Milk of magnesia is primarily used to alleviate constipation, but can also be used to relieve indigestion and heartburn. When taken internally by mouth as a laxative, the osmotic force of the magnesia suspension acts to draw fluids from the body and to retain those already within the lumen of the intestine, serving to distend the bowel, thus stimulating nerves within the colon wall, inducing peristalsis and resulting in evacuation of colonic contents. Magnesium supplements have also been shown to reduce platelet aggregation by inhibiting in the influx of calcium, a crucial component of platelet aggregation. C78276 - Agent Affecting Digestive System or Metabolism > C29697 - Laxative D005765 - Gastrointestinal Agents > D000863 - Antacids Same as: D01167

   

5-Nitro-2-(3-phenylpropylamino)benzoic acid

5-NITRO-2-PHENYLPROPYLAMINOBENZOIC ACID [NPPB]

C16H16N2O4 (300.111)


D006133 - Growth Substances > D043924 - Angiogenesis Modulating Agents D000970 - Antineoplastic Agents > D020533 - Angiogenesis Inhibitors D006133 - Growth Substances > D006131 - Growth Inhibitors

   

Promegestone

Promegestone

C22H30O2 (326.2246)


G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03D - Progestogens > G03DB - Pregnadien derivatives Same as: D08431

   

DI(Hydroxyethyl)ether

beta,Beta-dihydroxydiethyl ether

C4H10O3 (106.063)


COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

6-ECDCA

6alpha-Ethyl-chenodeoxycholic acid

C26H44O4 (420.3239)


A - Alimentary tract and metabolism > A05 - Bile and liver therapy > A05A - Bile therapy > A05AA - Bile acids and derivatives C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone D005765 - Gastrointestinal Agents > D001647 - Bile Acids and Salts D005765 - Gastrointestinal Agents > D002793 - Cholic Acids Same as: D09360

   

Fexaramine

3-[3-[[cyclohexyl(oxo)methyl]-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-2-propenoic acid methyl ester

C32H36N2O3 (496.2726)


   

Trabectedin

(1R,2R,3R,11S,12S,14R,26R)-5,6,12-trihydroxy-6,7-dimethoxy-7,21,30-trimethyl-27-oxo-3,4-dihydro-2H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate

C39H43N3O11S (761.2618)


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

   

Pyropheophorbide a

3-{16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl}propanoic acid

C33H34N4O3 (534.2631)


Pyropheophorbide-a (Ppa) is a promising photosensitizer for tumor photodynamic therapy (PDT)[1].

   

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

(R)-3-Amino-3-(4-hydroxy-phenyl)-propionic acid

C9H11NO3 (181.0739)


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

   

Alizarin

1,2-dihydroxyanthracene-9,10-dione

C14H8O4 (240.0423)


Alizarin is a dihydroxyanthraquinone that is anthracene-9,10-dione in which the two hydroxy groups are located at positions 1 and 2. It has a role as a chromophore, a dye and a plant metabolite. Alizarin is a natural product found in Oldenlandia umbellata, Rubia alata, and other organisms with data available. See also: Rubia tinctorum root (part of). A dihydroxyanthraquinone that is anthracene-9,10-dione in which the two hydroxy groups are located at positions 1 and 2.

   

3-Hydroxy-L-proline

(2S,3S)-3-Hydroxypyrrolidine-2-carboxylic acid

C5H9NO3 (131.0582)


Constituent of collagen and the antibiotic Telomycin (Combined Chemical Dictionary).

   

Loganoside

Methyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylic acid

C17H26O10 (390.1526)


Loganin is the main iridoid glycoside compound in Cornus officinalis and has anti-inflammatory and anti-shock effects. Loganin is the main iridoid glycoside compound in Cornus officinalis and has anti-inflammatory and anti-shock effects.

   

Gabexate

ethyl 4-[(6-carbamimidamidohexanoyl)oxy]benzoate

C16H23N3O4 (321.1688)


D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D015842 - Serine Proteinase Inhibitors C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent D006401 - Hematologic Agents > D000925 - Anticoagulants C471 - Enzyme Inhibitor > C783 - Protease Inhibitor

   

lapachol

4-hydroxy-3-(3-methylbut-2-en-1-yl)-1,2-dihydronaphthalene-1,2-dione

C15H14O3 (242.0943)


D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D000970 - Antineoplastic Agents Lapachol is a naphthoquinone that was first isolated from Tabebuia avellanedae (Bignoniaceae)[1]. Lapachol shows anti-abscess, anti-ulcer, antileishmanial, anticarcinomic, antiedemic, anti-inflammatory, antimalarial, antiseptic, antitumor, antiviral, antibacterial, antifungal and pesticidal activities[2]. Lapachol is a naphthoquinone that was first isolated from Tabebuia avellanedae (Bignoniaceae)[1]. Lapachol shows anti-abscess, anti-ulcer, antileishmanial, anticarcinomic, antiedemic, anti-inflammatory, antimalarial, antiseptic, antitumor, antiviral, antibacterial, antifungal and pesticidal activities[2].

   

Maitansine

11-Chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-(N-methylacetamido)propanoic acid

C34H46ClN3O10 (691.2872)


   

Hydroxyproline

trans-4-hydroxy-L-proline

C5H9NO3 (131.0582)


L-Hydroxyproline, one of the hydroxyproline (Hyp) isomers, is a useful chiral building block in the production of many pharmaceuticals. L-Hydroxyproline, one of the hydroxyproline (Hyp) isomers, is a useful chiral building block in the production of many pharmaceuticals.

   

pantoprazole

pantoprazole

C16H15F2N3O4S (383.0751)


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

   

α-ionone

(E)-alpha-lonone

C13H20O (192.1514)


D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

   

Astaxanthin

beta,beta-Carotene-4,4-dione, 3,3-dihydroxy-, (3S,3S)-

C40H52O4 (596.3865)


Window width for selecting the precursor ion was 3 Da.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids C308 - Immunotherapeutic Agent > C210 - Immunoadjuvant C2140 - Adjuvant

   

3-Aminopropanenitrile

3-Aminopropanenitrile

C3H6N2 (70.0531)


C471 - Enzyme Inhibitor β-Aminopropionitrile (BAPN) is a specific, irreversible and orally active lysyl oxidase (LOX) inhibitor. β-Aminopropionitrile targets the active site of LOX or LOXL isoenzymes[1][2].

   

Nornepetin

2- (3,4-Dihydroxyphenyl) -5,6,7-trihydroxy-4H-1-benzopyran-4-one

C15H10O7 (302.0427)


   

Pedalitin

4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-

C16H12O7 (316.0583)


   

Irigenin

4H-1-Benzopyran-4-one,5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-

C18H16O8 (360.0845)


Irigenin is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 3 and methoxy groups at positions 6, 4 and 5 respectively. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of 4-methoxyisoflavones. It is functionally related to an isoflavone. Irigenin is a natural product found in Iris milesii, Iris tectorum, and other organisms with data available. A hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 3 and methoxy groups at positions 6, 4 and 5 respectively. Irigenin is a is a lead compound, and mediates its anti-metastatic effect by specifically and selectively blocking α9β1 and α4β1 integrins binding sites on C-C loop of Extra Domain A (EDA). Irigenin shows anti-cancer properties. It sensitizes TRAIL-induced apoptosis via enhancing pro-apoptotic molecules in gastric cancer cells[1]. Irigenin is a is a lead compound, and mediates its anti-metastatic effect by specifically and selectively blocking α9β1 and α4β1 integrins binding sites on C-C loop of Extra Domain A (EDA). Irigenin shows anti-cancer properties. It sensitizes TRAIL-induced apoptosis via enhancing pro-apoptotic molecules in gastric cancer cells[1].

   

gabexate

gabexate

C16H23N3O4 (321.1688)


D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D015842 - Serine Proteinase Inhibitors C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent D006401 - Hematologic Agents > D000925 - Anticoagulants C471 - Enzyme Inhibitor > C783 - Protease Inhibitor

   

Aucubin

(2S,3R,4S,5S,6R)-2-(((1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

C15H22O9 (346.1264)


Aucubin is an organic molecular entity. It has a role as a metabolite. Aucubin is a natural product found in Verbascum lychnitis, Plantago media, and other organisms with data available. See also: Chaste tree fruit (part of); Rehmannia glutinosa Root (part of); Plantago ovata seed (part of). Origin: Plant; SubCategory_DNP: Monoterpenoids, Iridoid monoterpenoids SubCategory_DNP: Monoterpenoids, Iridoid monoterpenoids; Origin: Plant Aucubin, an iridoid glucoside, is isolated from Plantago asiatica, Eucommia ulmoides, the leaves of Aucuba japonica and more recently from butterfly larva. Aucubin has many biological activities, such as antioxidant, anti-aging, anti-inflammatory, antimicrobial, anti-fibrotic, anti-cancer, hepatoprotective, neuroprotective and osteoprotective effects[1][2][3]. Aucubin, an iridoid glucoside, is isolated from Plantago asiatica, Eucommia ulmoides, the leaves of Aucuba japonica and more recently from butterfly larva. Aucubin has many biological activities, such as antioxidant, anti-aging, anti-inflammatory, antimicrobial, anti-fibrotic, anti-cancer, hepatoprotective, neuroprotective and osteoprotective effects[1][2][3].

   

Maitansine

N-Acetyl-N-methyl-L-alanine(1S-(1R*,2S*,3R*,5R*,6R*,16E,18E,20S*,21R*))-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethy-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo(19.3.1.1(sup 10,14).0(sup 3,5))hexacosa-10,12,14(26),16,18-pentaen-6-yl ester

C34H46ClN3O10 (691.2872)


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

   

75O1TFF47Z

4-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxy-benzene

C24H34O6 (418.2355)


Phyllanthin is a lignan. Phyllanthin is a natural product found in Phyllanthus debilis, Phyllanthus amarus, and other organisms with data available. See also: Phyllanthus amarus top (part of). Phyllanthin is a major bioactive lignan component of Phyllanthus amarus. Phyllanthin exhibits high antioxidative and hepatoprotective properties[1]. Phyllanthin is a major bioactive lignan component of Phyllanthus amarus. Phyllanthin exhibits high antioxidative and hepatoprotective properties[1].

   

Loganic acid

(1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylic acid

C16H24O10 (376.1369)


8-Epiloganic acid is a natural product found in Plantago atrata, Lonicera japonica, and other organisms with data available. 8-Epiloganic acid, an iridoid glucoside, can be found in Linaria cymbalaria (Scrophulariaceae)[1]. 8-Epiloganic acid, an iridoid glucoside, can be found in Linaria cymbalaria (Scrophulariaceae)[1]. Loganic acid is an iridoid isolated from cornelian cherry fruits. Loganic acid can modulate diet-induced atherosclerosis and redox status. Loganic acid has strong free radical scavenging activity and remarkable cyto-protective effect against heavy metal mediated toxicity[1][2]. Loganic acid is an iridoid isolated from cornelian cherry fruits. Loganic acid can modulate diet-induced atherosclerosis and redox status. Loganic acid has strong free radical scavenging activity and remarkable cyto-protective effect against heavy metal mediated toxicity[1][2].

   

13-HoTrE

13-HoTrE

C18H30O3 (294.2195)


A hydroxyoctadecatrienoic acid that consists of 9Z,11E,15Z-octadecatrienoic acid bearing an additional 13-hydroxy substituent. CONFIDENCE standard compound; NATIVE_RUN_ID STD_neg_MSMS_1min0099.mzML; PROCESSING averaging of repeated ion fragments at 30.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ] CONFIDENCE standard compound; NATIVE_RUN_ID STD_neg_MSMS_1min0099.mzML; PROCESSING averaging of repeated ion fragments at 20.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ] CONFIDENCE standard compound; NATIVE_RUN_ID STD_neg_MSMS_1min0099.mzML; PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ] CONFIDENCE standard compound; NATIVE_RUN_ID QExHF03_NM_0001341.mzML; PROCESSING averaging of repeated ion fragments at 30.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ] CONFIDENCE standard compound; NATIVE_RUN_ID QExHF03_NM_0001341.mzML; PROCESSING averaging of repeated ion fragments at 20.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ] CONFIDENCE standard compound; NATIVE_RUN_ID QExHF03_NM_0001341.mzML; PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ] CONFIDENCE standard compound; NATIVE_RUN_ID QExHF03_NM_0001341.mzML; PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ] CONFIDENCE standard compound; NATIVE_RUN_ID QExHF03_NM_0001341.mzML; PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ] CONFIDENCE standard compound; NATIVE_RUN_ID QExHF03_NM_0001341.mzML; PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

   

5-hydroxylysine

L-Erythro-5-hydroxylysine

C6H14N2O3 (162.1004)


The lysine derivative that is 2,6-diamino-5-hydroxyhexanoic acid, a chiral alpha-amino acid. KEIO_ID H064

   

Atractylenolide III

Atractylenolide III

C15H20O3 (248.1412)


Annotation level-1 Atractylenolide-III is the main component of Atractylodes rhizome and has the activity of inducing apoptosis in lung cancer cells. Atractylenolide-III is the main component of Atractylodes rhizome and has the activity of inducing apoptosis in lung cancer cells.

   

Genipin

NCGC00186010-03_C11H14O5_Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester, (1R,4aS,7aS)-

C11H14O5 (226.0841)


Genipin is an iridoid monoterpenoid. It has a role as an uncoupling protein inhibitor, a hepatotoxic agent, an apoptosis inhibitor, an antioxidant, an anti-inflammatory agent and a cross-linking reagent. Genipin is a natural product found in Gardenia jasminoides, Rothmannia globosa, and other organisms with data available. D005765 - Gastrointestinal Agents > D002756 - Cholagogues and Choleretics relative retention time with respect to 9-anthracene Carboxylic Acid is 0.593 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.589 Genipin ((+)-Genipin) is a natural crosslinking reagent derived from Gardenia jasminoides Ellis fruits. Genipin inhibits UCP2 (uncoupling protein 2) in cells. Genipin has a variety of bioactivities, including modulation on proteins, antitumor, anti-inflammation, immunosuppression, antithrombosis, and protection of hippocampal neurons. Genipin also can be used for type 2 diabetes research[1][2]. Genipin ((+)-Genipin) is a natural crosslinking reagent derived from Gardenia jasminoides Ellis fruits. Genipin inhibits UCP2 (uncoupling protein 2) in cells. Genipin has a variety of bioactivities, including modulation on proteins, antitumor, anti-inflammation, immunosuppression, antithrombosis, and protection of hippocampal neurons. Genipin also can be used for type 2 diabetes research[1][2]. Genipin ((+)-Genipin) is a natural crosslinking reagent derived from Gardenia jasminoides Ellis fruits. Genipin inhibits UCP2 (uncoupling protein 2) in cells. Genipin has a variety of bioactivities, including modulation on proteins, antitumor, anti-inflammation, immunosuppression, antithrombosis, and protection of hippocampal neurons. Genipin also can be used for type 2 diabetes research[1][2].

   

Glycine

Cabbage identification factor 2

C2H5NO2 (75.032)


B - Blood and blood forming organs > B05 - Blood substitutes and perfusion solutions > B05C - Irrigating solutions The simplest (and the only achiral) proteinogenic amino acid, with a hydrogen atom as its side chain. D018377 - Neurotransmitter Agents > D018684 - Glycine Agents Flavouring ingredient for beverages, baked goods, puddings and candies Alkaloid found on the leaf surfaces of Brassica oleracea cv. botrytis (cauliflower) [DFC]. Cabbage identification factor 2 is found in brassicas. Glycine is an inhibitory neurotransmitter in the CNS and also acts as a co-agonist along with glutamate, facilitating an excitatory potential at the glutaminergic N-methyl-D-aspartic acid (NMDA) receptors. Glycine is an inhibitory neurotransmitter in the CNS and also acts as a co-agonist along with glutamate, facilitating an excitatory potential at the glutaminergic N-methyl-D-aspartic acid (NMDA) receptors. Glycine is orally active. Glycine can be used to study cell protection, cancer, neurological diseases, and angiogenesis[1][2][3][4][5][6]. Glycine is an inhibitory neurotransmitter in the CNS and also acts as a co-agonist along with glutamate, facilitating an excitatory potential at the glutaminergic N-methyl-D-aspartic acid (NMDA) receptors.

   

Arctiin

(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]methyl]-2-tetrahydrofuranone

C27H34O11 (534.2101)


Annotation level-1 Arctiin (NSC 315527) is a plant lignan extracted from burdock seeds and has anti-cancer activity. Arctiin (NSC 315527) is a plant lignan extracted from burdock seeds and has anti-cancer activity.

   

Angelicin

Isopsoralen

C11H6O3 (186.0317)


D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D007364 - Intercalating Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D002491 - Central Nervous System Agents > D000927 - Anticonvulsants Origin: Plant, Coumarins Angelicin is a natural tricyclic aromatic hydrocarbon compound that is structurally related to psoralen and has anti-cancer, anti-inflammatory, anti-viral and other activities. Cytotoxic, IC50: 49.56 μM; inhibits MHV-68, IC50: 5.39 μg/ml (28.95 μM). Angelicin is a natural tricyclic aromatic hydrocarbon compound that is structurally related to psoralen and has anti-cancer, anti-inflammatory, anti-viral and other activities. Cytotoxic, IC50: 49.56 μM; inhibits MHV-68, IC50: 5.39 μg/ml (28.95 μM).

   

Phenylacetylglutamine

N-[(4-Hydroxyphenyl)acetyl]glutamic acid

C13H16N2O4 (264.111)


Phenylacetylglutamine is a colonic microbial metabolite from amino acid fermentation.

   

Suberic acid

Octanedioic acid

C8H14O4 (174.0892)


An alpha,omega-dicarboxylic acid that is the 1,6-dicarboxy derivative of hexane. Suberic acid (Octanedioic acid) is found to be associated with carnitine-acylcarnitine translocase deficiency, malonyl-Coa decarboxylase deficiency. Suberic acid (Octanedioic acid) is found to be associated with carnitine-acylcarnitine translocase deficiency, malonyl-Coa decarboxylase deficiency.

   

ALENDRONIC ACID

ALENDRONIC ACID

C4H13NO7P2 (249.0167)


M - Musculo-skeletal system > M05 - Drugs for treatment of bone diseases > M05B - Drugs affecting bone structure and mineralization > M05BA - Bisphosphonates C78281 - Agent Affecting Musculoskeletal System > C67439 - Bone Resorption Inhibitor D050071 - Bone Density Conservation Agents > D004164 - Diphosphonates

   

pantoprazole

pantoprazole

C16H15F2N3O4S (383.0751)


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

   

Alizarin

InChI=1\C14H8O4\c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16\h1-6,15,18

C14H8O4 (240.0423)


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

   

Azulene

Azulene

C10H8 (128.0626)


One micro litter of the liquid sample was dropped in a 10 mL glass vial. The vial was placed under the DART ion source.; Direct analysis in real time (DART) is a method of atmospheric pressure chemical ionization (APCI). Protons, H+, generated by glow discharge ionization of the He gas in the ionization chamber, DART-SVP (IonSense Inc., MA, USA), were major reactant ions for the chemical ionization of samples.; The interface introducing the product ions to the mass spectrometer was Vapur Interface (AMR. Inc., Tokyo, Japan). The pressure in the interface was 710 Torr (96.3 kPa).; 1 mg of azulene was placed on glass capillary. The capillary was placed in the gas flow that ran from the ion source.; Azulene was purchased from TCI A0634.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan. D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Azulene (Cyclopentacycloheptene) is as an isomer of naphthalene with high anti-HIV activity. Azulene, isolated from the distillation of chamomile oil, is a scaffold in medicinal chemistry[1][2][3]. Azulene (Cyclopentacycloheptene) is as an isomer of naphthalene with high anti-HIV activity. Azulene, isolated from the distillation of chamomile oil, is a scaffold in medicinal chemistry[1][2][3].

   

Palmatin

Palmatine

[C21H22NO4]+ (352.1549)


Origin: Plant; Formula(Parent): C21H22NO4; Bottle Name:Palmatine chloride; PRIME Parent Name:Palmatine; PRIME in-house No.:V0288; SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids

   

Lumichrome

Lumichrome

C12H10N4O2 (242.0804)


A compound showing blue fluorescence, formed by a photolysis of riboflavin in acid or neutral solution. Lumichrome, a photodegradation product of Riboflavin, is an endogenous compound in humans. Lumichrome inhibits human lung cancer cell growth and induces apoptosis via a p53-dependent mechanism[1][2].

   

Penconazole

Pesticide6_Penconazole_C13H15Cl2N3_1H-1,2,4-Triazole, 1-[2-(2,4-dichlorophenyl)pentyl]-

C13H15Cl2N3 (283.0643)


D016573 - Agrochemicals D010575 - Pesticides

   

Palmatine

dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-, hydroxide (1:1)

C21H22NO4+ (352.1549)


Palmatine is a berberine alkaloid and an organic heterotetracyclic compound. It has a role as a plant metabolite. Palmatine is a natural product found in Coptis chinensis var. brevisepala, Thalictrum petaloideum, and other organisms with data available. See also: Berberis aristata stem (part of).

   

Plicamycin

mithramycin a

C52H76O24 (1084.4726)


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

   

oxomagnesium

Magnesium oxide

MgO (39.98)


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

   

Higenamine

1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C16H17NO3 (271.1208)


D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D006401 - Hematologic Agents > D005343 - Fibrinolytic Agents D020011 - Protective Agents > D002316 - Cardiotonic Agents D000893 - Anti-Inflammatory Agents D050299 - Fibrin Modulating Agents D002317 - Cardiovascular Agents D018501 - Antirheumatic Agents

   

Prostaglandin E3

9-oxo-11R,15S-dihydroxy-5Z,13E,17Z-prostatrienoic acid

C20H30O5 (350.2093)


   

canthaxanthin

canthaxanthin

C40H52O2 (564.3967)


A carotenone that consists of beta,beta-carotene bearing two oxo substituents at positions 4 and 4. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

   

Obeticholic acid

Obeticholic acid

C26H44O4 (420.3239)


A - Alimentary tract and metabolism > A05 - Bile and liver therapy > A05A - Bile therapy > A05AA - Bile acids and derivatives C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone D005765 - Gastrointestinal Agents > D001647 - Bile Acids and Salts D005765 - Gastrointestinal Agents > D002793 - Cholic Acids

   

Magnesium oxide

Magnesium oxide

MgO (39.98)


Same as: D01167 C78276 - Agent Affecting Digestive System or Metabolism > C29697 - Laxative D005765 - Gastrointestinal Agents > D000863 - Antacids

   

RESAZURIN

RESAZURIN

C12H7NO4 (229.0375)


D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents

   

Atractylenolide-III

Naphtho(2,3-b)furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-9a-hydroxy-3,8a-dimethyl-5-methylene-, (4aS,8aR,9aS)-

C15H20O3 (248.1412)


Atractylenolide-III is the main component of Atractylodes rhizome and has the activity of inducing apoptosis in lung cancer cells. Atractylenolide-III is the main component of Atractylodes rhizome and has the activity of inducing apoptosis in lung cancer cells.

   

azulen

InChI=1\C10H8\c1-2-5-9-7-4-8-10(9)6-3-1\h1-8

C10H8 (128.0626)


D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Azulene (Cyclopentacycloheptene) is as an isomer of naphthalene with high anti-HIV activity. Azulene, isolated from the distillation of chamomile oil, is a scaffold in medicinal chemistry[1][2][3]. Azulene (Cyclopentacycloheptene) is as an isomer of naphthalene with high anti-HIV activity. Azulene, isolated from the distillation of chamomile oil, is a scaffold in medicinal chemistry[1][2][3].

   

8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid

8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid

C17H11NO7 (341.0535)


D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens Aristolochic acid A (Aristolochic acid I; TR 1736) is the main component of plant extract Aristolochic acids, which are found in various herbal plants of genus Aristolochia and Asarum. Aristolochic acid A significantly reduces both activator protein 1 (AP-1) and NF-κB activities. Aristolochic acid A reduces BLCAP gene expression in human cell lines[1]. Aristolochic acid A (Aristolochic acid I; TR 1736) is the main component of plant extract Aristolochic acids, which are found in various herbal plants of genus Aristolochia and Asarum. Aristolochic acid A significantly reduces both activator protein 1 (AP-1) and NF-κB activities. Aristolochic acid A reduces BLCAP gene expression in human cell lines[1].

   

Angecin

2-Propenoic acid, 3-(4-hydroxy-5-benzofuranyl)-, .delta.-lactone

C11H6O3 (186.0317)


D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D007364 - Intercalating Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D002491 - Central Nervous System Agents > D000927 - Anticonvulsants Angelicin is a natural tricyclic aromatic hydrocarbon compound that is structurally related to psoralen and has anti-cancer, anti-inflammatory, anti-viral and other activities. Cytotoxic, IC50: 49.56 μM; inhibits MHV-68, IC50: 5.39 μg/ml (28.95 μM). Angelicin is a natural tricyclic aromatic hydrocarbon compound that is structurally related to psoralen and has anti-cancer, anti-inflammatory, anti-viral and other activities. Cytotoxic, IC50: 49.56 μM; inhibits MHV-68, IC50: 5.39 μg/ml (28.95 μM).

   

CHEBI:2197

4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-

C15H10O7 (302.0427)


   

Euptailin

4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-

C18H16O7 (344.0896)


Eupatilin, a lipophilic flavonoid isolated from Artemisia argyi Lévl. et Van., is a PPARα agonist, and possesses anti-apoptotic, anti-oxidative and anti-inflammatory activities. Eupatilin, a lipophilic flavonoid isolated from Artemisia argyi Lévl. et Van., is a PPARα agonist, and possesses anti-apoptotic, anti-oxidative and anti-inflammatory activities. Eupatilin, a lipophilic flavonoid isolated from Artemisia argyi Lévl. et Van., is a PPARα agonist, and possesses anti-apoptotic, anti-oxidative and anti-inflammatory activities.

   

Azulol

InChI=1\C15H18\c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13\h5-10H,1-4H

C15H18 (198.1408)


S - Sensory organs > S01 - Ophthalmologicals Guaiazulene is present in several essential oils of medicinal and aromatic plants, with antioxidant activity. Guaiazulene has in vitro cytotoxic activity against neuron and N2a neuroblastom (N2a-NB) cells[1][2]. Guaiazulene is present in several essential oils of medicinal and aromatic plants, with antioxidant activity. Guaiazulene has in vitro cytotoxic activity against neuron and N2a neuroblastom (N2a-NB) cells[1][2].

   

Capillin

4-07-00-01354 (Beilstein Handbook Reference)

C12H8O (168.0575)


   

Arecolin

3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester

C8H13NO2 (155.0946)


D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018679 - Cholinergic Agonists C78272 - Agent Affecting Nervous System > C47796 - Cholinergic Agonist

   

Placcel M

5-17-09-00034 (Beilstein Handbook Reference)

C6H10O2 (114.0681)


   

Tecomin

InChI=1\C15H14O3\c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18\h3-7,18H,8H2,1-2H

C15H14O3 (242.0943)


D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D000970 - Antineoplastic Agents Lapachol is a naphthoquinone that was first isolated from Tabebuia avellanedae (Bignoniaceae)[1]. Lapachol shows anti-abscess, anti-ulcer, antileishmanial, anticarcinomic, antiedemic, anti-inflammatory, antimalarial, antiseptic, antitumor, antiviral, antibacterial, antifungal and pesticidal activities[2]. Lapachol is a naphthoquinone that was first isolated from Tabebuia avellanedae (Bignoniaceae)[1]. Lapachol shows anti-abscess, anti-ulcer, antileishmanial, anticarcinomic, antiedemic, anti-inflammatory, antimalarial, antiseptic, antitumor, antiviral, antibacterial, antifungal and pesticidal activities[2].

   

Aristolochic_acid

8-methoxy-6-nitro-naphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid

C17H11NO7 (341.0535)


Aristolochic acid A is an aristolochic acid that is phenanthrene-1-carboxylic acid that is substituted by a methylenedioxy group at the 3,4 positions, by a methoxy group at position 8, and by a nitro group at position 10. It is the most abundant of the aristolochic acids and is found in almost all Aristolochia (birthworts or pipevines) species. It has been tried in a number of treatments for inflammatory disorders, mainly in Chinese and folk medicine. However, there is concern over their use as aristolochic acid is both carcinogenic and nephrotoxic. It has a role as a nephrotoxin, a carcinogenic agent, a mutagen, a toxin and a metabolite. It is a monocarboxylic acid, a C-nitro compound, a cyclic acetal, an organic heterotetracyclic compound, an aromatic ether and a member of aristolochic acids. Aristolochic acid is a natural product found in Thottea duchartrei, Aristolochia, and other organisms with data available. Aristolochic acids are a family of carcinogenic, mutagenic, and nephrotoxic compounds commonly found in the Aristolochiaceae family of plants, including Aristolochia and Asarum (wild ginger), which are commonly used in Chinese herbal medicine. Aristolochic acid I is the most abundant of the aristolochic acids and is found in almost all Aristolochia species. Aristolochic acids are often accompanied by aristolactams. See also: Aristolochia fangchi root (part of). An aristolochic acid that is phenanthrene-1-carboxylic acid that is substituted by a methylenedioxy group at the 3,4 positions, by a methoxy group at position 8, and by a nitro group at position 10. It is the most abundant of the aristolochic acids and is found in almost all Aristolochia (birthworts or pipevines) species. It has been tried in a number of treatments for inflammatory disorders, mainly in Chinese and folk medicine. However, there is concern over their use as aristolochic acid is both carcinogenic and nephrotoxic. D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens Aristolochic acid A (Aristolochic acid I; TR 1736) is the main component of plant extract Aristolochic acids, which are found in various herbal plants of genus Aristolochia and Asarum. Aristolochic acid A significantly reduces both activator protein 1 (AP-1) and NF-κB activities. Aristolochic acid A reduces BLCAP gene expression in human cell lines[1]. Aristolochic acid A (Aristolochic acid I; TR 1736) is the main component of plant extract Aristolochic acids, which are found in various herbal plants of genus Aristolochia and Asarum. Aristolochic acid A significantly reduces both activator protein 1 (AP-1) and NF-κB activities. Aristolochic acid A reduces BLCAP gene expression in human cell lines[1].

   

tetrachloromethane

CARBON TETRACHLORIDE

CCl4 (151.8754)


   

IOPANOIC ACID

IOPANOIC ACID

C11H12I3NO2 (570.8002)


V - Various > V08 - Contrast media > V08A - X-ray contrast media, iodinated > V08AC - Watersoluble, hepatotropic x-ray contrast media

   

PAMIDRONIC ACID

PAMIDRONIC ACID

C3H11NO7P2 (235.0011)


M - Musculo-skeletal system > M05 - Drugs for treatment of bone diseases > M05B - Drugs affecting bone structure and mineralization > M05BA - Bisphosphonates C78281 - Agent Affecting Musculoskeletal System > C67439 - Bone Resorption Inhibitor D050071 - Bone Density Conservation Agents > D004164 - Diphosphonates

   

Bleomycin A2

Bleomycin A2

C55H84N17O21S3+ (1414.519)


L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01D - Cytotoxic antibiotics and related substances D000970 - Antineoplastic Agents

   

Caprolactone

6-Hexanolactone

C6H10O2 (114.0681)


   

beta-Glycerophosphoric acid

beta-Glycerophosphoric acid

C3H9O6P (172.0137)


   

Trans-3-hydroxy-L-proline

(2S,3S)-3-Hydroxypyrrolidine-2-carboxylic acid

C5H9NO3 (131.0582)


The (3S)-trans-diastereomer of 3-hydroxy-L-proline.

   

Glu-Glu

Glu-Glu

C10H16N2O7 (276.0957)


A dipeptide composed of two L-glutamic acid units joined by a peptide linkage.

   

Dimethylnitrosamine

N-NITROSODIMETHYLAMINE

C2H6N2O (74.048)


   

DIETHYLENE GLYCOL

1,5-Dihydroxy-3-oxapentane

C4H10O3 (106.063)


COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

NPPB

5-Nitro-2-(3-phenylpropylamino)benzoic acid

C16H16N2O4 (300.111)


D006133 - Growth Substances > D043924 - Angiogenesis Modulating Agents D000970 - Antineoplastic Agents > D020533 - Angiogenesis Inhibitors D006133 - Growth Substances > D006131 - Growth Inhibitors