Subcellular Location: [C-domain 1]: Secreted
Found 500 associated metabolites.
1 associated genes.
TNF
5,7-Dihydroxy-4H-1-benzopyran-4-one
5,7-Dihydroxychromone is a member of chromones. 5,7-Dihydroxychromone is a natural product found in Calluna vulgaris, Leucosidea sericea, and other organisms with data available. 5,7-Dihydroxy-4H-1-benzopyran-4-one is found in nuts. 5,7-Dihydroxy-4H-1-benzopyran-4-one is isolated from peanut shells. Isolated from peanut shells. 5,7-Dihydroxy-4H-1-benzopyran-4-one is found in peanut and nuts. 5,7-Dihydroxychromone, the extract of Cudrania tricuspidata, activates Nrf2/ARE signal and exerts neuroprotective effects against 6-hydroxydopamine (6-OHDA)-induced oxidative stress and apoptosis. 5,7-Dihydroxychromone inhibits the expression of activated caspase-3 and caspase-9 and cleaved PARP in 6-OHDA-induced SH-SY5Y cells[1]. 5,7-Dihydroxychromone, the extract of Cudrania tricuspidata, activates Nrf2/ARE signal and exerts neuroprotective effects against 6-hydroxydopamine (6-OHDA)-induced oxidative stress and apoptosis. 5,7-Dihydroxychromone inhibits the expression of activated caspase-3 and caspase-9 and cleaved PARP in 6-OHDA-induced SH-SY5Y cells[1].
Aconine
A diterpene alkaloid with formula C25H41NO9 that is isolated from several Aconitum species. Aconine is a diterpene alkaloid with formula C25H41NO9 that is isolated from several Aconitum species. It has a role as a plant metabolite, a human urinary metabolite, a NF-kappaB inhibitor and a xenobiotic. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound, a pentol, a secondary alcohol and a tertiary alcohol. It derives from a hydride of an aconitane. Jesaconine is a natural product found in Euglena gracilis, Aconitum, and Aconitum pendulum with data available. Origin: Plant; SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid Aconine inhibits receptor activator of nuclear factor (NF)-κB ligand (RANKL)-induced NF-κB activation. Aconine inhibits receptor activator of nuclear factor (NF)-κB ligand (RANKL)-induced NF-κB activation.
Isopimpinellin
Isopimpinellin is a member of psoralens. Isopimpinellin is a natural product found in Zanthoxylum mayu, Zanthoxylum ovalifolium, and other organisms with data available. Isopimpinellin is found in angelica. Isopimpinellin is present in the seeds of Pastinaca sativa (parsnip) Isopimpinellin belongs to the family of Furanocoumarins. These are polycyclic aromatic compounds containing a furan ring fused to a coumarin moeity. See also: Angelica keiskei top (part of). Present in the seeds of Pastinaca sativa (parsnip). Isopimpinellin is found in many foods, some of which are carrot, anise, celery stalks, and fennel. Isopimpinellin is found in angelica. Isopimpinellin is present in the seeds of Pastinaca sativa (parsnip D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins Isopimpinellin, an orally active compound isolated from Glomerella cingulata. Isopimpinellin blocks DNA adduct formation and skin tumor initiation by 7,12-dimethylbenz[a]anthracene. Isopimpinellin possesses anti-leishmania effect[1]. Isopimpinellin, an orally active compound isolated from Glomerella cingulata. Isopimpinellin blocks DNA adduct formation and skin tumor initiation by 7,12-dimethylbenz[a]anthracene. Isopimpinellin possesses anti-leishmania effect[1].
Chrysosplenetin
Chrysosplenetin, also known as quercetagetin 3,6,7,3-tetramethyl ether or 3,6,7,3-tetra-methylquercetagetin, is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, chrysosplenetin is considered to be a flavonoid lipid molecule. Chrysosplenetin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Chrysosplenetin can be found in german camomile, which makes chrysosplenetin a potential biomarker for the consumption of this food product. Chrysosplenetin is an O-methylated flavonol. It can be found in the root of Berneuxia thibetica and in Chamomilla recutita . Chrysosplenetin is a tetramethoxyflavone that is the 3,6,7,3-tetramethyl ether derivative of quercetagetin. It has a role as an antiviral agent and a plant metabolite. It is a tetramethoxyflavone and a dihydroxyflavone. It is functionally related to a quercetagetin. Chrysosplenetin is a natural product found in Haplophyllum myrtifolium, Cleome amblyocarpa, and other organisms with data available. Chrysosplenetin is one of the polymethoxylated flavonoids in Artemisia annua L. (Compositae) and other several Chinese herbs. Chrysosplenetin inhibits P-gp activity and reverses the up-regulated P-gp and MDR1 levels induced by artemisinin (ART). Chrysosplenetin significantly augments the rat plasma level and anti-malarial efficacy of ART, partially due to the uncompetitive inhibition effect of Chrysosplenetin on rat CYP3A[1]. Chrysosplenetin is one of the polymethoxylated flavonoids in Artemisia annua L. (Compositae) and other several Chinese herbs. Chrysosplenetin inhibits P-gp activity and reverses the up-regulated P-gp and MDR1 levels induced by artemisinin (ART). Chrysosplenetin significantly augments the rat plasma level and anti-malarial efficacy of ART, partially due to the uncompetitive inhibition effect of Chrysosplenetin on rat CYP3A[1].
Hirsuteine
Corynantheine is a monoterpenoid indole alkaloid. Corynantheine is a natural product found in Corynanthe pachyceras, Uncaria rhynchophylla, and other organisms with data available. Hirsuteine is an alkaloid. Hirsuteine is a natural product found in Uncaria tomentosa, Mitragyna hirsuta, and other organisms with data available. See also: Cats Claw (part of). Annotation level-1 Hirsuteine is an indole alkaloid extracted from Uncaria rhynchophylla. Hirsuteine non-competitively antagonizes nicotine-mediated dopamine release by blocking ion permeation through nicotinic receptor channel complexes[1].
Isobutyl 4-hydroxybenzoate
D010592 - Pharmaceutic Aids > D011310 - Preservatives, Pharmaceutical > D010226 - Parabens Isobutylparaben is a 4-hydroxybenzoate ester.
Ginsenoside Rg3
(20S)-ginsenoside Rg3 is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucopyranosyl-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as an apoptosis inducer, an antineoplastic agent, a plant metabolite and an angiogenesis modulating agent. It is a ginsenoside, a tetracyclic triterpenoid and a glycoside. It is functionally related to a (20S)-protopanaxadiol. It derives from a hydride of a dammarane. Ginsenoside Rg3 is a natural product found in Panax ginseng, Panax notoginseng, and other organisms with data available. (20R)-Ginsenoside Rg3 is found in tea. (20R)-Ginsenoside Rg3 is isolated from Panax ginseng (ginseng). D000970 - Antineoplastic Agents 20(S)-Ginsenoside Rg3 is the main component of Panax ginseng C. A. Meyer. Ginsenoside Rg3 inhibits Na+ and hKv1.4 channel with IC50s of 32.2±4.5 and 32.6±2.2 μM, respectively. 20(S)-Ginsenoside Rg3 also inhibits Aβ levels, NF-κB activity, and COX-2 expression. 20(S)-Ginsenoside Rg3 is the main component of Panax ginseng C. A. Meyer. Ginsenoside Rg3 inhibits Na+ and hKv1.4 channel with IC50s of 32.2±4.5 and 32.6±2.2 μM, respectively. 20(S)-Ginsenoside Rg3 also inhibits Aβ levels, NF-κB activity, and COX-2 expression.
Hesperidin
Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14\\\\% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14\\\\% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID:11746857). Hesperidin is a disaccharide derivative that consists of hesperetin substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a mutagen. It is a disaccharide derivative, a member of 3-hydroxyflavanones, a dihydroxyflavanone, a monomethoxyflavanone, a flavanone glycoside, a member of 4-methoxyflavanones and a rutinoside. It is functionally related to a hesperetin. Hesperidin is a flavan-on glycoside found in citrus fruits. Hesperidin is a natural product found in Ficus erecta var. beecheyana, Citrus tankan, and other organisms with data available. A flavanone glycoside found in CITRUS fruit peels. See also: Tangerine peel (part of). Found in most citrus fruits and other members of the Rutaceae, also in Mentha longifolia Acquisition and generation of the data is financially supported in part by CREST/JST. COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials relative retention time with respect to 9-anthracene Carboxylic Acid is 0.770 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.767 [Raw Data] CB217_Hesperidin_pos_50eV_CB000076.txt [Raw Data] CB217_Hesperidin_pos_20eV_CB000076.txt [Raw Data] CB217_Hesperidin_pos_30eV_CB000076.txt [Raw Data] CB217_Hesperidin_pos_10eV_CB000076.txt [Raw Data] CB217_Hesperidin_pos_40eV_CB000076.txt [Raw Data] CB217_Hesperidin_neg_20eV_000038.txt [Raw Data] CB217_Hesperidin_neg_50eV_000038.txt [Raw Data] CB217_Hesperidin_neg_10eV_000038.txt [Raw Data] CB217_Hesperidin_neg_30eV_000038.txt [Raw Data] CB217_Hesperidin_neg_40eV_000038.txt Annotation level-1 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Hesperidin (Hesperetin 7-rutinoside), a flavanone glycoside, is isolated from citrus fruits. Hesperidin has numerous biological properties, such as decreasing inflammatory mediators and exerting significant antioxidant effects. Hesperidin also exhibits antitumor and antiallergic activities[1][2]. Hesperidin (Hesperetin 7-rutinoside), a flavanone glycoside, is isolated from citrus fruits. Hesperidin has numerous biological properties, such as decreasing inflammatory mediators and exerting significant antioxidant effects. Hesperidin also exhibits antitumor and antiallergic activities[1][2].
Trigofoenoside D
Protogracillin is a steroid saponin. Protogracillin is a natural product found in Tribulus terrestris, Paris polyphylla var. chinensis, and other organisms with data available. Trigofoenoside D is found in fenugreek. Trigofoenoside D is isolated from seeds of fenugreek (Trigonella foenum-graecum). Protogracillin is a steroidal saponin isolated from Dioscorea zingiberensis Wright (DZW). Steroidal saponins from DZW rhizomes have the potential to reduce the risk of cardiovascular diseases by anti-thrombotic action[1]. Protogracillin is a steroidal saponin isolated from Dioscorea zingiberensis Wright (DZW). Steroidal saponins from DZW rhizomes have the potential to reduce the risk of cardiovascular diseases by anti-thrombotic action[1].
Rutaevin
Rutaevin is a steroid lactone. Rutaevin is a natural product found in Fagaropsis angolensis, Tetradium glabrifolium, and other organisms with data available.
Luteolin 7-glucuronide
Luteolin 7-glucuronide, also known as cyanidenon-7-O-B-D-glucuronate or luteolin 7-O-beta-D-glucuronopyranoside, is a member of the class of compounds known as flavonoid-7-o-glucuronides. Flavonoid-7-o-glucuronides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Luteolin 7-glucuronide is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Luteolin 7-glucuronide can be found in a number of food items such as globe artichoke, wild carrot, carrot, and lettuce, which makes luteolin 7-glucuronide a potential biomarker for the consumption of these food products. Luteolin 7-O-glucuronide could inhibit Matrix Metalloproteinases (MMP) activities, with IC50s of 17.63, 7.99, 11.42, 12.85, 0.03 μM for MMP-1, MMP-3, MMP-8, MMP-9, MMP-13, respectively. Luteolin 7-O-glucuronide could inhibit Matrix Metalloproteinases (MMP) activities, with IC50s of 17.63, 7.99, 11.42, 12.85, 0.03 μM for MMP-1, MMP-3, MMP-8, MMP-9, MMP-13, respectively.
Shanziside
Shanzhiside is a terpene glycoside. Shanzhiside is a natural product found in Barleria lupulina, Gardenia jasminoides, and other organisms with data available. Shanziside is a iridoid glucoside isolated from Phlomis tuberosa L[1]. Shanziside is a iridoid glucoside isolated from Phlomis tuberosa L[1].
3,4-Dihydro-2H-1-benzopyran-2-one
3,4-Dihydro-2H-1-benzopyran-2-one, also known as 3,4-dihydrocoumarin or 1,2-benzodihydropyrone, belongs to the class of organic compounds known as 3,4-dihydrocoumarins. These are 3,4-dihydrogenated coumarins. Coumarin is a bicyclic compound that are 1-benzopyran carrying an oxo group at the 2-position. 3,4-Dihydro-2H-1-benzopyran-2-one exists in all living organisms, ranging from bacteria to humans. 3,4-Dihydro-2H-1-benzopyran-2-one is a sweet, almond, and cinnamon tasting compound. 3,4-Dihydro-2H-1-benzopyran-2-one has been detected, but not quantified, in several different foods, such as green vegetables, pulses, sour cherries, and tarragons. A chromanone that is the 3,4-dihydro derivative of coumarin. 3,4-dihydrocoumarin is a white to pale yellow clear oily liquid with a sweet odor. Solidifies around room temperature. (NTP, 1992) 3,4-dihydrocoumarin is a chromanone that is the 3,4-dihydro derivative of coumarin. It has a role as a plant metabolite. It is functionally related to a coumarin. 3,4-Dihydrocoumarin is a natural product found in Glebionis segetum, Prunus mahaleb, and other organisms with data available. Isolated from Melilotus officinalis (sweet clover). Flavouring ingredient. 3,4-Dihydro-2H-1-benzopyran-2-one is found in many foods, some of which are sour cherry, tarragon, green vegetables, and pulses. A chromanone that is the 3,4-dihydro derivative of coumarin. [Raw Data] CB236_3; 4-Dihydrocoumarin_pos_20eV_CB000080.txt [Raw Data] CB236_3; 4-Dihydrocoumarin_pos_30eV_CB000080.txt [Raw Data] CB236_3; 4-Dihydrocoumarin_pos_10eV_CB000080.txt Dihydrocoumarin is a compound found in Melilotus officinalis. Dihydrocoumarin is a yeast Sir2p inhibitor. Dihydrocoumarin also inhibits human SIRT1 and SIRT2 with IC50s of 208 μM and 295 μM, respectively[1]. Dihydrocoumarin is a compound found in Melilotus officinalis. Dihydrocoumarin is a yeast Sir2p inhibitor. Dihydrocoumarin also inhibits human SIRT1 and SIRT2 with IC50s of 208 μM and 295 μM, respectively[1]. Dihydrocoumarin is a compound found in Melilotus officinalis. Dihydrocoumarin is a yeast Sir2p inhibitor. Dihydrocoumarin also inhibits human SIRT1 and SIRT2 with IC50s of 208 μM and 295 μM, respectively[1].
Fucitol
L-fucitol is the L-enantiomer of fucitol. It is found in nutmeg. It has a role as a plant metabolite and an antibacterial agent. It is an enantiomer of a D-fucitol. L-Fucitol is a natural product found in Carum carvi with data available. The L-enantiomer of fucitol. It is found in nutmeg. L-Fucitol (1-Deoxy-D-galactitol) is a sugar alcohol isolated from Nutmeg[1]. L-Fucitol (1-Deoxy-D-galactitol) is a sugar alcohol isolated from Nutmeg[1].
Gentianine
Gentianine, also known as 4-(2-hydroxyethyl)-5-vinylnicotinate g-lactone, is a member of the class of compounds known as pyranopyridines. Pyranopyridines are polycyclic aromatic compounds containing a pyran ring fused to a pyridine ring. Gentianine is soluble (in water) and a strong basic compound (based on its pKa). Gentianine is a bitter tasting compound found in fenugreek, which makes gentianine a potential biomarker for the consumption of this food product. Gentianine is a pyranopyridine, a lactone and a pyridine alkaloid. Gentianine is a natural product found in Strychnos angolensis, Strychnos xantha, and other organisms with data available. See also: Fenugreek seed (part of); Centaurium erythraea whole (part of).
Atractylon
Atractylone is a sesquiterpenoid. Atractylon is a natural product found in Eugenia uniflora, Prumnopitys andina, and other organisms with data available.
ARNEBIN-7
Deoxyshikonin is a hydroxy-1,4-naphthoquinone. Deoxyshikonin is a natural product found in Arnebia hispidissima, Alkanna cappadocica, and other organisms with data available. See also: Arnebia guttata root (part of); Arnebia euchroma root (part of); Lithospermum erythrorhizon root (part of). Deoxyshikonin is isolated from Arnebia euchroma with antitumor activity. Deoxyshikonin increases the expression of VEGF-C and VEGF-A mRNA in HMVEC-dLy, promotes HIF-1α and HIF-1β subunit interaction and binds to specific DNA sequences targeted by HIF, indicates a prolymphangiogenesis as well as a proangiogenesis effect in vitro[1]. Deoxyshikonin shows significant synergic antimicrobial activity against S. pneumonia (MIC=17 μg/mL), also shows significantly inhibitory activities against MRSA[2]. Deoxyshikonin increases the expression of VEGF-C and VEGF-A mRNA in HMVEC-dLy, promotes HIF-1α and HIF-1β subunit interaction and binds to specific DNA sequences targeted by HIF. Deoxyshikonin inhibited colorectal cancer (CRC) through the PI3K/Akt/mTOR pathway. Deoxyshikonin has proangiogenesis effect and antitumor activity. Deoxyshikonin is an antibacterial agent against methicillin-resistant S. aureus (MRSA) and S. pneumonia (MIC=17 μg/mL)[1][2][3]. Deoxyshikonin is isolated from Arnebia euchroma with antitumor activity. Deoxyshikonin increases the expression of VEGF-C and VEGF-A mRNA in HMVEC-dLy, promotes HIF-1α and HIF-1β subunit interaction and binds to specific DNA sequences targeted by HIF, indicates a prolymphangiogenesis as well as a proangiogenesis effect in vitro[1]. Deoxyshikonin shows significant synergic antimicrobial activity against S. pneumonia (MIC=17 μg/mL), also shows significantly inhibitory activities against MRSA[2].
Bellidifolin
Bellidifolin is a member of the xanthone family that is bellidin substituted with a methyl group at O-3. A natural product found particularly in Swertia chirata and Gentianella campestris. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a hypoglycemic agent and a metabolite. It is a member of xanthones and a polyphenol. It is functionally related to a bellidin. Bellidifolin is a natural product found in Gentiana orbicularis, Gentianella amarella, and other organisms with data available. Bellidifolin is a xanthone isolated from the stems of Swertia punicea, with hepatoprotective, hypoglycemic, anti-oxidation, anti-inflammatory and antitumor activities[1][2][3]. Bellidifolin also acts as a viral protein R (Vpr) inhibitor[4]. Bellidifolin is a xanthone isolated from the stems of Swertia punicea, with hepatoprotective, hypoglycemic, anti-oxidation, anti-inflammatory and antitumor activities[1][2][3]. Bellidifolin also acts as a viral protein R (Vpr) inhibitor[4].
Morusinol
Morusinol is a member of flavones. Morusinol is a natural product found in Morus lhou, Morus mongolica, and other organisms with data available. Morusinol is found in fruits. Morusinol is isolated from root bark of Morus alba (white mulberry Morusinol is a flavonoid isolated from Morus alba root bark. Morusinol has an antiplatelet activity and ?significantly inhibits arterial thrombosis in vivo[1]. Morusinol is a flavonoid isolated from Morus alba root bark. Morusinol has an antiplatelet activity and ?significantly inhibits arterial thrombosis in vivo[1].
Inokosterone
Inokosterone is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 26-hydroxy steroid, a 6-oxo steroid, a 22-hydroxy steroid and a phytoecdysteroid. Inokosterone is a natural product found in Zoanthus, Rhaponticum carthamoides, and other organisms with data available.
Ajugasterone C
Ajugasterone C is a steroid. Ajugasterone C is a natural product found in Zoanthus, Cyanotis arachnoidea, and other organisms with data available. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
Astragaloside I
Astragaloside I is a triterpenoid saponin that is cycloastragenol glycosylated at positions 3 and 6 by 2,3-di-O-acetyl-beta-D-xylosyl and beta-D-glucosyl residues respectively. It has a role as a plant metabolite. It is a triterpenoid saponin, a monosaccharide derivative, a beta-D-glucoside, a member of oxolanes and a pentacyclic triterpenoid. It is functionally related to a cycloastragenol. Astrasieversianin IV is a natural product found in Astragalus hoantchy, Astragalus lehmannianus, and other organisms with data available. See also: Astragalus propinquus root (part of). A triterpenoid saponin that is cycloastragenol glycosylated at positions 3 and 6 by 2,3-di-O-acetyl-beta-D-xylosyl and beta-D-glucosyl residues respectively. Astragaloside I, one of the main active ingredients in Astragalus membranaceus, has osteogenic properties. Astragaloside I stimulates osteoblast differentiation through the Wnt/β-catenin signaling pathway[1]. Astragaloside I, one of the main active ingredients in Astragalus membranaceus, has osteogenic properties. Astragaloside I stimulates osteoblast differentiation through the Wnt/β-catenin signaling pathway[1].
Myristoleate (14:1n5)
Myristoleic acid, also known as 9-tetradecenoate or myristoleate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Myristoleic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Myristoleic acid exists in all eukaryotes, ranging from yeast to humans. Outside of the human body, myristoleic acid is found in the highest concentration within a few different foods, such as milk (cow), butter, and margarine-like spreads, and in a lower concentration in creams, meat bouillons, and chocolates. Myristoleic acid has also been detected, but not quantified in, several different foods, such as anchovies, loganberries, sunflowers, yellow zucchinis, and dates. This could make myristoleic acid a potential biomarker for the consumption of these foods. Myristoleic acid is a monounsaturated fatty acid that represents approximately 0.3-0.7\\\\% of the total fatty acid composition of adipose tissue triacylglycerol in humans (PMID: 10393134). It has been suggested that its effective cytotoxic (i.e. cell death inducer) activity could be used for the treatment of prostate cancer (PMID: 11304730). Myristoleic acid is a tetradecenoic acid in which the double bond is at the 9-10 position and has Z configuration. Myristoleic acid has been isolated from Serenoa repens and has cytotoxic and apoptosis-inducing effects. It has a role as an apoptosis inducer, a plant metabolite and an EC 3.1.1.1 (carboxylesterase) inhibitor. It is a tetradecenoic acid and a long-chain fatty acid. It is a conjugate acid of a myristoleate. Myristoleic acid is a natural product found in Gladiolus italicus, Erucaria microcarpa, and other organisms with data available. Myristoleic acid is a metabolite found in or produced by Saccharomyces cerevisiae. A tetradecenoic acid in which the double bond is at the 9-10 position and has Z configuration. Myristoleic acid has been isolated from Serenoa repens and has cytotoxic and apoptosis-inducing effects. Occurs in natural fats, e.g. Cottonseed oil KEIO_ID M044 Myristoleic acid, a cytotoxic component in the extract from Serenoa repens, induces apoptosis and necrosis in human prostatic LNCaP cells[1]. Myristoleic acid, a cytotoxic component in the extract from Serenoa repens, induces apoptosis and necrosis in human prostatic LNCaP cells[1].
Globulol
Ledol is a sesquiterpenoid. Ledol is a natural product found in Waitzia acuminata, Aloysia gratissima, and other organisms with data available. Ledol is found in allspice. Ledol is a constituent of Valeriana officinalis (valerian), Piper species and others. Constituent of Eucalyptus globulus (Tasmanian blue gum). Globulol is found in allspice and pepper (spice). Ledol ((+)-Ledol) is an antifungal agent that can be isolated from the essential oil fractions of Rhododendron tomentosum. Ledol is also the expectorant and antitussive agent, which is simultaneously responsible for adverse reactions such as dizziness, nausea and vomiting[1]. Ledol ((+)-Ledol) is an antifungal agent that can be isolated from the essential oil fractions of Rhododendron tomentosum. Ledol is also the expectorant and antitussive agent, which is simultaneously responsible for adverse reactions such as dizziness, nausea and vomiting[1].
Ricinine
Ricinine belongs to the family of Alkyl Aryl Ethers. These are organic compounds containing the alkyl aryl ether functional group with formula R-O-R , where R is an alkyl group and R is an aryl group. Ricinine is a pyridine alkaloid, a pyridone and a nitrile. Ricinine is a natural product found in Ricinus communis with data available.
Vomifoliol
A fenchane monoterpenoid that is 3,5,5-trimethylcyclohex-2-en-1-one substituted by a hydroxy and a (1E)-3-hydroxybut-1-en-1-yl group at position 4. (6S,9R)-vomifoliol is a (6S)-vomifoliol with a R configuration for the hydroxy group at position 9. It has a role as a phytotoxin and a metabolite. It is an enantiomer of a (6R,9S)-vomifoliol. Vomifoliol is a natural product found in Sida acuta, Macrococculus pomiferus, and other organisms with data available. A (6S)-vomifoliol with a R configuration for the hydroxy group at position 9.
Prunasin
(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
Withaferin_A
Withaferin A is a withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 27 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Physalis longifolia, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an apoptosis inducer. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a withanolide, a 27-hydroxy steroid, a primary alcohol and an epoxy steroid. Ashwagandha is a popular Ayurvedic herb used as a general tonic, to increase energy and reduce stress. Ashwagandha has not been implicated in causing serum enzyme elevations during therapy, but recently has been implicated in rare cases of clinically apparent liver injury. Withaferin A is a natural product found in Vassobia breviflora, Withania somnifera, and other organisms with data available. A withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 27 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Physalis longifolia, it exhibits cytotoxic activity. Withaferin A is a steroidal lactone isolated from Withania somnifera, inhibits NF-kB activation and targets vimentin, with potent antiinflammatory and anticancer activities. Withaferin A is an inhibitor of endothelial protein C receptor (EPCR) shedding. Withaferin A is a steroidal lactone isolated from Withania somnifera, inhibits NF-kB activation and targets vimentin, with potent antiinflammatory and anticancer activities. Withaferin A is an inhibitor of endothelial protein C receptor (EPCR) shedding.
Cyperotundone
Cyperotundone is a sesquiterpenoid. 4,10,11,11-Tetramethyltricyclo[5.3.1.0^{1,5}]undec-4-en-3-one is a natural product found in Cyperus with data available.
Paeoniflorigenone
A natural product found in Paeonia rockii subspeciesrockii. Paeoniflorigenone is a terpenoid with formula C17H18O6, isolated from several species of Paeoniae. It has a role as a neuromuscular agent and a plant metabolite. It is a benzoate ester, a monoterpenoid, a cyclic acetal, an alicyclic ketone, a bridged compound and a lactol. [(1S,3S,6R,8R,10S)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate is a natural product found in Paeonia lactiflora, Paeonia clusii, and other organisms with data available. A terpenoid with formula C17H18O6, isolated from several species of Paeoniae.
Maclurin
Maclurin is a member of benzophenones. Maclurin is a natural product found in Garcinia multiflora, Garcinia assugu, and other organisms with data available. Maclurin is found in fruits. Extract from heartwood of Garcinia mangostana (mangosteen). Also from Morus alba (white mulberry D007155 - Immunologic Factors > D000373 - Agglutinins > D037121 - Plant Lectins D007155 - Immunologic Factors > D000373 - Agglutinins > D037102 - Lectins Macurin is a xanthone that can be isolated from Garcinia lancilimba[1]. Macurin is a xanthone that can be isolated from Garcinia lancilimba[1].
Isochamaejasmin
Chamaejasmin is a natural product found in Brackenridgea zanguebarica, Stellera chamaejasme, and other organisms with data available. Isochamaejasmin is a biflavonoid that consists of two units of 5,7,4-trihydroxyflavanone joined together at position 3 and 3. It has a role as a plant metabolite. It is a biflavonoid and a hydroxyflavone. Isochamaejasmin is a natural product found in Brackenridgea zanguebarica, Stellera chamaejasme, and Ormocarpum kirkii with data available.
Guaiol
Guaiol is a guaiane sesquiterpenoid. Guaiol is a natural product found in Philotheca fitzgeraldii, Aristolochia asclepiadifolia, and other organisms with data available. See also: Cannabis sativa subsp. indica top (part of). Guaiol is a sesquiterpene alcohol that has been found in several traditional Chinese medicinal plants and has antiproliferative, pro-autophagic, insect repellent, and insecticidal biological activities[1][2][3]. Guaiol is a sesquiterpene alcohol that has been found in several traditional Chinese medicinal plants and has antiproliferative, pro-autophagic, insect repellent, and insecticidal biological activities[1][2][3].
Isoscoparin
Isoscoparin is a C-glycosyl compound that consists of chrysoeriol substituted by a 1,5-anhydro-D-glucitol moiety at position 6. It has a role as a metabolite. It is a trihydroxyflavone, a monomethoxyflavone, a monosaccharide derivative and a C-glycosyl compound. It is functionally related to a 4,5,7-trihydroxy-3-methoxyflavone. It is a conjugate acid of an isoscoparin-7-olate. Isoscoparin is a natural product found in Gentiana orbicularis, Gentianopsis barbata, and other organisms with data available.
Crocin 3
Beta-D-gentiobiosyl crocetin is a dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-gentiobiose. It is a dicarboxylic acid monoester, a glycoside and a disaccharide derivative. It is functionally related to a crocetin and a gentiobiose. It is a conjugate acid of a beta-D-gentiobiosyl crocetin(1-). beta-D-gentiobiosyl crocetin is a natural product found in Gardenia jasminoides, Apis cerana, and Crocus sativus with data available. Isolated from saffron. Crocin 3 is found in saffron and herbs and spices. Crocin 3 is found in herbs and spices. Crocin 3 is isolated from saffron.
Cauloside C
Akeboside Std is a triterpenoid. Cauloside C is a natural product found in Lonicera japonica, Lonicera macrantha, and other organisms with data available. See also: Caulophyllum robustum Root (part of). Cauloside C is a triterpene glycoside isolated from Caulophyllum robustum Max. Cauloside C exerts anti-inflammatory effects through the inhibition of expression of iNOS and proinflammatory cytokines[1]. Cauloside C is a triterpene glycoside isolated from Caulophyllum robustum Max. Cauloside C exerts anti-inflammatory effects through the inhibition of expression of iNOS and proinflammatory cytokines[1].
Macrozamin
Macrozamin is a glycoside. (Z)-methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethylimino]ammonium is a natural product found in Macrozamia communis, Dioon spinulosum, and other organisms with data available. Macrozamin is a major constituent principle of Cycads. Macrozamin has carcinogenic, mutagenic, teratogenic and neurotoxic properties[1].
Obtusifoliol
Obtusifoliol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Thus, obtusifoliol is considered to be a sterol lipid molecule. Obtusifoliol is found, on average, in the highest concentration within evening primroses. Obtusifoliol has also been detected, but not quantified in, several different foods, such as common chokecherries, jicama, pepper (C. frutescens), avocado, and pecan nuts. This could make obtusifoliol a potential biomarker for the consumption of these foods. Obtusifoliol is an intermediate in the biosynthesis of cholesterol: in a reaction catalyzed by the enzyme CYP51A1 (EC 1.14.13.70, sterol 14-demethylase) (PMID: 9559662). CYP51A1 is a housekeeping enzyme essential for the viability of mammals, an essential step in cholesterol biosynthesis. Sterol 14-demethylation occurs in all organisms exhibiting de novo sterol biosynthesis and CYP51A1 has been conserved throughout evolution (PMID: 8797093). Obtusifoliol is an intermediate in the biosynthesis of cholesterol, in a reaction catalyzed by the enzyme CYP51A1 (EC 1.14.13.70, sterol 14-demethylase). (PMID: 9559662); CYP51A1 is a housekeeping enzyme essential for viability of mammals, essential step in cholesterol biosynthesis; sterol 14-demethylation occurs in all organism exhibiting de novo sterol biosynthesis, and CYP51A1 has been conserved throughout evolution. (PMID: 8797093). Obtusifoliol is found in many foods, some of which are jews ear, mamey sapote, star fruit, and tinda. Obtusifoliol is a natural product found in Euphorbia chamaesyce, Euphorbia nicaeensis, and other organisms with data available. Obtusifoliol is a specific CYP51 inhibitor, Obtusifoliol shows the affinity with Kd values of 1.2 μM and 1.4 μM for Trypanosoma brucei (TB) and human CYP51, respectively[1]. Obtusifoliol is a specific CYP51 inhibitor, Obtusifoliol shows the affinity with Kd values of 1.2 μM and 1.4 μM for Trypanosoma brucei (TB) and human CYP51, respectively[1].
trans-beta-Farnesene
Trans-beta-farnesene is a beta-farnesene in which the double bond at position 6-7 has E configuration. It is the major or sole alarm pheromone in most species of aphid. It has a role as an alarm pheromone and a metabolite. beta-Farnesene is a natural product found in Nepeta nepetella, Eupatorium capillifolium, and other organisms with data available. trans-beta-Farnesene, also known as (E)-β-Farnesene or (E)-7,11-Dimethyl-3-methylenedodeca-1,6,10-triene, is classified as a member of the Sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. trans-beta-Farnesene is a hydrocarbon lipid molecule. (E)-β-Farnesene (trans-β-Farnesene) is a volatile sesquiterpene hydrocarbon which can be found in Phlomis aurea Decne essential oil. (E)-β-Farnesene can be used as a feeding stimulant for the sand fly Lutzomyia longipalpis[1][2]. (E)-β-Farnesene (trans-β-Farnesene) is a volatile sesquiterpene hydrocarbon which can be found in Phlomis aurea Decne essential oil. (E)-β-Farnesene can be used as a feeding stimulant for the sand fly Lutzomyia longipalpis[1][2].
gamma-Asarone
2,4,5-Trimethoxy-1-allylbenzene is a benzenetriol. gamma-Asarone is a natural product found in Blumea mollis, Asarum yakusimense, and other organisms with data available. gamma-Asarone is found in herbs and spices. gamma-Asarone is a constituent of Acorus calamus (sweet flag) D006401 - Hematologic Agents > D005343 - Fibrinolytic Agents D009676 - Noxae > D002273 - Carcinogens D050299 - Fibrin Modulating Agents D002317 - Cardiovascular Agents
Gardoside
Gardoside is a glycoside. Gardoside is a natural product found in Plantago atrata, Gardenia jasminoides, and other organisms with data available.
(-)-Homoeriodictyol
Homoeriodictyol is a trihydroxyflavanone that consists of 3-methoxyflavanone in which the three hydroxy substituents are located at positions 4, 5, and 7. It has a role as a metabolite and a flavouring agent. It is a monomethoxyflavanone, a trihydroxyflavanone, a member of 3-methoxyflavanones and a member of 4-hydroxyflavanones. It is functionally related to an eriodictyol. Homoeriodictyol is a natural product found in Smilax corbularia, Limonium aureum, and other organisms with data available. Homoeriodictyol is a flavonoid metabolite of Eriocitrin in plasma and urine. Eriocitrin is a strong antioxidant agent[1]. Homoeriodictyol. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=446-71-9 (retrieved 2024-09-19) (CAS RN: 446-71-9). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
beta-Phellandrene
beta-Phellandrene is found in allspice. beta-Phellandrene is widely distributed in essential oils (Angelica, Eucalyptus, Lavandula, Mentha, Pinus species). beta-Phellandrene is a flavour ingredient.Phellandrene is the name for a pair of organic compounds that have a similar molecular structure and similar chemical properties. alpha-Phellandrene and beta-phellandrene are cyclic monoterpenes and are double-bond isomers. The phellandrenes are used in fragrances because of their pleasing aromas. (Wikipedia Beta-phellandrene is one of a pair of phellandrene cyclic monoterpene double-bond isomers in which one double bond is exocyclic (cf. alpha-phellandrene, where both of them are endoocyclic). It has a role as a plant metabolite. beta-Phellandrene is a natural product found in Xylopia aromatica, Dacrydium nausoriense, and other organisms with data available. See also: Cannabis sativa subsp. indica top (part of). One of a pair of phellandrene cyclic monoterpene double-bond isomers in which one double bond is exocyclic (cf. alpha-phellandrene, where both of them are endoocyclic). Widely distributed in essential oils (Angelica, Eucalyptus, Lavandula, Mentha, Pinus subspecies). Flavour ingredient β-Phellandrene is obtained from Carum petroselinum. β-Phellandrene can be used to essential oil additives[1]. β-Phellandrene is obtained from Carum petroselinum. β-Phellandrene can be used to essential oil additives[1].
Verbascose
Verbascose is a pentasaccharide that is stachiose which has an additional unit of alpha-D-galactopyranose attached by a 1->6 glycosidic linkage to the terminal galactosyl residue. It is a pentasaccharide and a raffinose family oligosaccharide. It is functionally related to a stachyose. Verbascose is a natural product found in Vigna radiata, Cajanus cajan, and other organisms with data available. Verbascose is a member of the class of compounds known as oligosaccharides. Oligosaccharides are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Verbascose is soluble (in water) and a very weakly acidic compound (based on its pKa). Verbascose can be synthesized from stachyose. Verbascose can also be synthesized into ajugose. Verbascose can be found in a number of food items such as sesbania flower, silver linden, wild carrot, and burbot, which makes verbascose a potential biomarker for the consumption of these food products.
(R)-Menthofuran
Menthofuran is a monoterpenoid that is 4,5,6,7-tetrahydro-1-benzofuran substituted by methyl groups at positions 3 and 6. It has a role as a nematicide and a plant metabolite. It is a member of 1-benzofurans and a monoterpenoid. Menthofuran is a natural product found in Methanobacterium and Mentha pulegium with data available. Constituent of peppermint oil (Mentha piperita) and other Mentha subspecies as minor but essential organoleptic. It is used in peppermint oil formulations. (R)-Menthofuran is found in mentha (mint), orange mint, and herbs and spices. (R)-Menthofuran is found in herbs and spices. (R)-Menthofuran is a constituent of peppermint oil (Mentha piperita) and other Mentha species as minor but essential organoleptic. (R)-Menthofuran is used in peppermint oil formulations A monoterpenoid that is 4,5,6,7-tetrahydro-1-benzofuran substituted by methyl groups at positions 3 and 6.
Isoteolin
Isoboldine is an aporphine alkaloid. (+)-Isoboldine is a natural product found in Fumaria capreolata, Thalictrum foetidum, and other organisms with data available. See also: Peumus boldus leaf (part of).
Tiglic acid
Tiglic acid is a monocarboxylic unsaturated organic acid. It is found in croton oil and in several other natural products. It has also been isolated from the defensive secretion of certain beetles. Tiglic acid, also known as tiglate or tiglinsaeure, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Tiglic acid has a double bond between the second and third carbons of the chain. Tiglic acid and angelic acid form a pair of cis-trans isomers. Tiglic acid is a volatile and crystallizable substance with a sweet, warm, spicy odour. It is used in making perfumes and flavoring agents. The salts and esters of tiglic acid are called tiglates. Tiglic acid is a 2-methylbut-2-enoic acid having its double bond in trans-configuration. It has a role as a plant metabolite. It is functionally related to a crotonic acid. Tiglic acid is a natural product found in Aloe africana, Azadirachta indica, and other organisms with data available. See also: Arctium lappa Root (part of); Petasites hybridus root (part of). A branched-chain fatty acid consisting of 2-butenoic acid having a methyl group at position 2. Flavouring ingredient KEIO_ID T016 Tiglic acid is a monocarboxylic unsaturated organic acid found in croton oil and in several other natural products. Tiglic aci has a role as a plant metabolite[1]. Tiglic acid is a monocarboxylic unsaturated organic acid found in croton oil and in several other natural products. Tiglic aci has a role as a plant metabolite[1].
Chelidonic acid
Chelidonic acid, also known as 4-oxo-4h-pyran-2,6-dicarboxylic acid or chelidonate, belongs to pyranones and derivatives class of compounds. Those are compounds containing a pyran ring which bears a ketone. Chelidonic acid is soluble (in water) and a moderately acidic compound (based on its pKa). Chelidonic acid can be found in corn, which makes chelidonic acid a potential biomarker for the consumption of this food product. Chelidonic acid is a heterocyclic organic acid with a pyran skeleton . Chelidonic acid is a component of Chelidonium majus L., used as an antimicrobial. Chelidonic acid also shows anti-inflammatory activity. Chelidonic acid has potential to inhibit IL-6 production by blocking NF-κB and caspase-1[1]. Chelidonic acid is a glutamate decarboxylase inhibitor, with a Ki of 1.2 μM[2]. Chelidonic acid is a component of Chelidonium majus L., used as an antimicrobial. Chelidonic acid also shows anti-inflammatory activity. Chelidonic acid has potential to inhibit IL-6 production by blocking NF-κB and caspase-1[1]. Chelidonic acid is a glutamate decarboxylase inhibitor, with a Ki of 1.2 μM[2].
BROMACIL
D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals CONFIDENCE standard compound; INTERNAL_ID 1265; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3915; ORIGINAL_PRECURSOR_SCAN_NO 3912 CONFIDENCE standard compound; INTERNAL_ID 1265; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3781; ORIGINAL_PRECURSOR_SCAN_NO 3780 CONFIDENCE standard compound; INTERNAL_ID 1265; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3766; ORIGINAL_PRECURSOR_SCAN_NO 3764 CONFIDENCE standard compound; INTERNAL_ID 1265; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3789; ORIGINAL_PRECURSOR_SCAN_NO 3784 CONFIDENCE standard compound; INTERNAL_ID 1265; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3917; ORIGINAL_PRECURSOR_SCAN_NO 3915 CONFIDENCE standard compound; INTERNAL_ID 1265; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3887; ORIGINAL_PRECURSOR_SCAN_NO 3886 CONFIDENCE standard compound; EAWAG_UCHEM_ID 266
Goltix
CONFIDENCE standard compound; INTERNAL_ID 919; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6698; ORIGINAL_PRECURSOR_SCAN_NO 6696 CONFIDENCE standard compound; INTERNAL_ID 919; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6758; ORIGINAL_PRECURSOR_SCAN_NO 6757 CONFIDENCE standard compound; INTERNAL_ID 919; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3205; ORIGINAL_PRECURSOR_SCAN_NO 3203 CONFIDENCE standard compound; INTERNAL_ID 919; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3208; ORIGINAL_PRECURSOR_SCAN_NO 3206 CONFIDENCE standard compound; INTERNAL_ID 919; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6726; ORIGINAL_PRECURSOR_SCAN_NO 6725 CONFIDENCE standard compound; INTERNAL_ID 919; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6740; ORIGINAL_PRECURSOR_SCAN_NO 6738 CONFIDENCE standard compound; INTERNAL_ID 919; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6706; ORIGINAL_PRECURSOR_SCAN_NO 6705 CONFIDENCE standard compound; INTERNAL_ID 919; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6743; ORIGINAL_PRECURSOR_SCAN_NO 6739 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 83 CONFIDENCE standard compound; EAWAG_UCHEM_ID 58 CONFIDENCE standard compound; INTERNAL_ID 4017 CONFIDENCE standard compound; INTERNAL_ID 8401 CONFIDENCE standard compound; INTERNAL_ID 2316 CONFIDENCE standard compound; INTERNAL_ID 3538
2-Hydroxybenzyl alcohol
Salicyl alcohol, also known as saligenin or 2-hydroxybenzyl alcohol, is a member of the class of compounds known as benzyl alcohols. Benzyl alcohols are organic compounds containing the phenylmethanol substructure. Salicyl alcohol is soluble (in water) and a very weakly acidic compound (based on its pKa). Salicyl alcohol can be synthesized from phenol and benzyl alcohol. Salicyl alcohol can also be synthesized into salicin. Salicyl alcohol can be found in a number of food items such as red huckleberry, rye, jerusalem artichoke, and ceylon cinnamon, which makes salicyl alcohol a potential biomarker for the consumption of these food products. Salicyl alcohol (saligenin) is precursor of salicylic acid and is formed from salicin by enzymatic hydrolysis by Salicyl-alcohol beta-D-glucosyltransferase or by acid hydrolysis . 2-Hydroxybenzyl alcohol (CAS Number 90-01-7) is a stable light brown crystalline powder. C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent Salicyl alcohol is an intermediate for medicine, perfume, pesticide. Salicyl alcohol is an intermediate for medicine, perfume, pesticide.
3-Hydroxyphenylacetic acid
3-Hydroxyphenylacetic acid is a rutin metabolite and an antioxidant. It has a protective biological activity in human. It is a substrate of enzyme 4-hydroxyphenylacetate 3-monooxygenase [EC 1.14.13.3] in the pathway tyrosine metabolism (KEGG, PMID 155437). 3-Hydroxyphenylacetic acid is found to be associated with phenylketonuria, which is an inborn error of metabolism. It is also a marker of gut Clostridium species. Higher levels are associated with higher levels of Clostridia (PMID: 27123458). 3-Hydroxyphenylacetic acid can also be found in Klebsiella (PMID: 1851804). 3-Hydroxyphenylacetic acid is a rutin metabolite and an antioxidant. It has a protective biological activity in human. It is a substrate of enzyme 4-hydroxyphenylacetate 3-monooxygenase [EC 1.14.13.3] in the pathway tyrosine metabolism. (KEGG, PMID 155437) [HMDB] CONFIDENCE standard compound; INTERNAL_ID 156 CONFIDENCE standard compound; INTERNAL_ID 45 COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS 3-Hydroxyphenylacetic acid is an endogenous metabolite.
3-Hydroxybenzoic acid
3-Hydroxybenzoic acid, also known as 3-hydroxybenzoate or 3-carboxyphenol, belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. 3-Hydroxybenzoic acid exists in all living organisms, ranging from bacteria to humans. Outside of the human body, 3-hydroxybenzoic acid is found, on average, in the highest concentration in american cranberries and beers. 3-hydroxybenzoic acid has also been detected, but not quantified in a few different foods, such as bilberries, citrus, and corns. As well, 3-Hydroxybenzoic Acid can be found in the pineapple fruit. It can also be formed by a Pseudomonas species from 3-Chlorobenzoic acid. 3-Hydroxybenzoic acid is a monohydroxybenzoic acid. 3-Hydroxybenzoic acid can be obtained by the alkali fusion of 3-sulfobenzoic acid between 210-220 °C. 3-Hydroxybenzoic acid is a component of castoreum, the exudate from the castor sacs of the mature North American beaver (Castor canadensis) and the European beaver (Castor fiber), used in perfumery. Present in fruits. Isolated from Citrus paradisi (grapefruit) CONFIDENCE standard compound; ML_ID 13 KEIO_ID H019 3-Hydroxybenzoic acid is an endogenous metabolite. 3-Hydroxybenzoic acid is an endogenous metabolite.
4-Guanidinobutanoic acid
4-Guanidinobutanoic acid, also known as gamma-guanidinobutyrate or 4-(carbamimidamido)butanoate, belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. 4-Guanidinobutanoic acid is a normal metabolite present in low concentrations. 4-Guanidinobutanoic acid exists in all eukaryotes, ranging from yeast to humans. Outside of the human body, 4-Guanidinobutanoic acid has been detected, but not quantified in a few different foods, such as apples, french plantains, and loquats. This could make 4-guanidinobutanoic acid a potential biomarker for the consumption of these foods. Patients with hyperargininemia have an arginase deficiency which leads to blockade of the urea cycle in the last step with several clinical symptoms. Owing to the arginase deficiency this patients accumulate arginine which leads eventually to epileptogenic guanidino compounds (PMID 7752905). 4-guanidinobutanoic acid, also known as gamma-guanidinobutyrate or 4-(carbamimidamido)butanoate, belongs to gamma amino acids and derivatives class of compounds. Those are amino acids having a (-NH2) group attached to the gamma carbon atom. 4-guanidinobutanoic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 4-guanidinobutanoic acid can be found in apple, french plantain, and loquat, which makes 4-guanidinobutanoic acid a potential biomarker for the consumption of these food products. 4-guanidinobutanoic acid can be found primarily in blood, cerebrospinal fluid (CSF), and urine, as well as in human prostate tissue. 4-guanidinobutanoic acid exists in all eukaryotes, ranging from yeast to humans. Moreover, 4-guanidinobutanoic acid is found to be associated with cirrhosis. CONFIDENCE standard compound; ML_ID 15 KEIO_ID G032 4-Guanidinobutanoic acid is a normal metabolite present in low concentrations. 4-Guanidinobutanoic acid is a normal metabolite present in low concentrations.
D-Alanyl-D-alanine
The ATP-dependent carboxylate-amine/thiol ligase superfamily is known to contain enzymes catalyzing the formation of various types of peptide, one of which is d-alanyl-d-alanine.(PMID: 16030213). The glycopeptide antibiotic vancomycin acts by binding to the D-alanyl-D-alanine terminus of the cell wall precursor lipid II in the cytoplasmic membrane.(PMID: 17418637). D-alanine-D-alanine ligase from Thermotoga maritima ATCC 43589 (TmDdl) was a useful biocatalyst for synthesizing D-amino acid dipeptides.D-Alanine-D-alanine ligase (Ddl) catalyzes the biosynthesis of an essential bacterial peptidoglycan precursor D-alanyl-D-alanine and it represents an important target for development of new antibacterial drugs. (PMID: 17267218). D-Alanyl-D-alanine is a microbial metabolite. Alanyl-alanine, also known as ala-ala or A-a dipeptide, is a member of the class of compounds known as dipeptides. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Alanyl-alanine is soluble (in water) and a weakly acidic compound (based on its pKa). Alanyl-alanine can be found in chives, which makes alanyl-alanine a potential biomarker for the consumption of this food product. Alanyl-alanine can be found primarily in feces. Alanyl-alanine exists in all living organisms, ranging from bacteria to humans. Acquisition and generation of the data is financially supported in part by CREST/JST. D-Ala-D-Ala constitutes the terminus of the peptide part of the peptidoglycan monomer unit and is involved in the transpeptidation reaction as the substrate. D-Ala-D-Ala is catalyzed by D-Alanine-D-Alanine ligase. D-Ala-D-Ala is a bacterial endogenous metabolite[1][2].
ST 24:4;O5
C78276 - Agent Affecting Digestive System or Metabolism > C66913 - Cholagogues or Choleretic Agents D005765 - Gastrointestinal Agents > D002756 - Cholagogues and Choleretics D005765 - Gastrointestinal Agents > D001647 - Bile Acids and Salts D005765 - Gastrointestinal Agents > D002793 - Cholic Acids Same as: D01693
Cysteine S-sulfate
Cysteine-S-sulfate (SSC) is produced by reaction of inorganic sulfite and cystine by a yet unknown pathway and is a very potent NMDA-receptor agonist. Electrophysiological studies have shown that SSC displays depolarizing properties similar to glutamate. Patients affected with either Molybdenum cofactor deficiency (MOCOD, an autosomal recessive disease that leads to a combined deficiency of the enzymes sulphite oxidase, an enzyme that catalyzes the conversion of sulfite to inorganic sulfate, xanthine dehydrogenase and aldehyde oxidase) or isolated sulphite oxidase deficiency (ISOD, an extremely rare autosomal recessive disorder with identical clinical manifestations to MOCOD) excrete elevated levels of SSC. This rare disorder is associated with brain damage (seizures, spastic quadriplegia, and cerebral atrophy), mental retardation, dislocated ocular lenses, blindness, and excretion in the urine of abnormally large amounts of SSC, sulfite, and thiosulfate but no inorganic sulfate (PMID: 17764028, 15558695). Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID C127; [MS2] KO008902 KEIO_ID C127
Glutethimide
Glutethimide is only found in individuals that have used or taken this drug. It is a hypnotic and sedative. Its use has been largely superseded by other drugs. [PubChem]Glutethimide seems to be a GABA agonist which helps induced sedation. It also induces CYP 2D6. When taken with codeine, it enables the body to convert higher amounts of the codeine (higher than the average 5 - 10\\%) to morphine. The general sedative effect also adds to the power of the combination. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CE - Piperidinedione derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic
Dodecanedioic acid
Dodecanedioic acid is an aliphatic dicarboxylic acid containing 12 carbon atoms. More formally it is an alpha,omega-dicarboxylic acid with both the first and last carbons of the aliphatic chain having carboxylic acids. Dodecanedioic acid is water soluble. It can be produced in yeast and fungi through the oxidation of dodecane via fungal peroxygenases (PMID: 27573441). High levels of dodecanedioic acid is an indicator of hepatic carnitine palmitoyltransferase I (CPT IA) deficiency (PMID: 16146704). CPT IA deficiency is characterized by hypoketotic dicarboxylic aciduria with high urinary levels of dodecanedioic acid. It is thought that carnitine palmitoyltransferase I may play a role in the uptake of long-chain dicarboxylic acids by mitochondria after their initial shortening by beta-oxidation in peroxisomes (PMID: 16146704). CPT IA deficiency is characterized by acute encephalopathy with hypoglycemia and hepatomegaly. Dodecanedioic acid is a dicarboxylic acid which is water soluble and involves in a metabolic pathway intermediate to those of lipids and carbohydrates. (PMID 9591306). Dodecanedioid acid is an indicator of hepatic carnitine palmitoyltransferase I (CPT IA) deficiency. CPT IA deficiency is characterized by hypoketotic dicarboxylic aciduria with high urinary levels of dodecanedioic acid. This C12 dicarboxylic aciduria suggests that carnitine palmitoyltransferase I may play a role in the uptake of long-chain dicarboxylic acids by mitochondria after their initial shortening by beta-oxidation in peroxisomes. (PMID: 16146704) [HMDB] Dodecanedioic acid (C12) is a dicarboxylic acid with a metabolic pathway intermediate to those of lipids and carbohydrates.
Quinaldic acid
Quinaldic acid, also known as quinaldate, 2-carboxyquinoline, or quinoline-2-carboxylic acid, belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. The quinoline ring system is a double-ring structure composed of a benzene and a pyridine ring fused at two adjacent carbon atoms. Quinaldic acid is a quinoline having a carboxy group at the 2-position. It is a solid that is moderately soluble in water with a melting point of 156°C. Quinaldic acid is a metabolite of tryptophan degradation that is formed via the kynurenine pathway; it is formed through the dehydroxylation of the intermediate kynurenic acid (PMID: 13385219). It is excreted in urine, and its urine concentration is decreased in individuals suffering from chronic alcoholism (PMID: 25754126). Quinaldic acid has been shown to inhibit proinsulin synthesis in pancreatic islet cells (PMID: 373355). Quinaldic acid has been shown to have anti-proliferative or anti-tumour effects and has been found to alter the expression of the p53 tumour suppressor gene as well as the phosphorylation of the p53 protein in in vitro studies (PMID: 30780127). A product of l-tryptophan catabolism, via kynurenic acid, found in human urine. [HMDB] Quinoline-2-carboxylic acid is an endogenous metabolite.
Suberic acid
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.
Lincomycin
Lincomycin is only found in individuals that have used or taken this drug. It is an antibiotic produced by Streptomyces lincolnensis var. lincolnensis. It has been used in the treatment of staphylococcal, streptococcal, and Bacteroides fragilis infections. [PubChem]Lincomycin inhibits protein synthesis in susceptible bacteria by binding to the 50 S subunits of bacterial ribosomes and preventing peptide bond formation upon transcription. It is usually considered bacteriostatic, but may be bactericidal in high concentrations or when used against highly susceptible organisms. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01F - Macrolides, lincosamides and streptogramins > J01FF - Lincosamides D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D055231 - Lincosamides D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors C784 - Protein Synthesis Inhibitor > C82922 - Lincosamide Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic
Oxyphenbutazone
M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AA - Butylpyrazolidines S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BC - Antiinflammatory agents, non-steroids C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Oxyphenbutazone is a Phenylbutazone (HY-B0230) metabolite, with anti-inflammatory effect. Oxyphenbutazone is an orally active non-selective COX inhibitor. Oxyphenbutazone selectively kills non-replicating Mycobaterium tuberculosis[1][2].
tropinone
Tropinone, also known as 3-tropanone, is a member of the class of compounds known as tropane alkaloids. Tropane alkaloids are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. Tropinone is soluble (in water) and an extremely weak acidic compound (based on its pKa). Tropinone can be found in a number of food items such as walnut, japanese persimmon, komatsuna, and chicory roots, which makes tropinone a potential biomarker for the consumption of these food products. Tropinone is an alkaloid, famously synthesised in 1917 by Robert Robinson as a synthetic precursor to atropine, a scarce commodity during World War I. Tropinone and the alkaloids cocaine and atropine all share the same tropane core structure. Its corresponding conjugate acid at pH 7.3 major species is known as tropiniumone . KEIO_ID T061 Tropinone, an alkaloid, acts as a synthetic intermediate to?Atropine[1].
Azatadine
Antihistamines such as azatadine appear to compete with histamine for histamine H1- receptor sites on effector cells. The antihistamines antagonize those pharmacological effects of histamine which are mediated through activation of H1- receptor sites and thereby reduce the intensity of allergic reactions and tissue injury response involving histamine release. R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist
Diethylhexyl adipate
Diethylhexyl adipate (DEHA) is an indirect food additive arising from contact with polymers and adhesives. DEHA is a plasticizer. DEHA is an ester of 2-ethylhexanol and adipic acid. Its chemical formula is C22H42O4. Indirect food additive arising from contact with polymers and adhesives
Arachidonic acid
Arachidonic acid is a polyunsaturated, essential fatty acid that has a 20-carbon chain as a backbone and four cis-double bonds at the C5, C8, C11, and C14 positions. It is found in animal and human fat as well as in the liver, brain, and glandular organs, and is a constituent of animal phosphatides. It is synthesized from dietary linoleic acid. Arachidonic acid mediates inflammation and the functioning of several organs and systems either directly or upon its conversion into eicosanoids. Arachidonic acid in cell membrane phospholipids is the substrate for the synthesis of a range of biologically active compounds (eicosanoids) including prostaglandins, thromboxanes, and leukotrienes. These compounds can act as mediators in their own right and can also act as regulators of other processes, such as platelet aggregation, blood clotting, smooth muscle contraction, leukocyte chemotaxis, inflammatory cytokine production, and immune function. Arachidonic acid can be metabolized by cytochrome p450 (CYP450) enzymes into 5,6-, 8,9-, 11,12-, and 14,15-epoxyeicosatrienoic acids (EETs), their corresponding dihydroxyeicosatrienoic acids (DHETs), and 20-hydroxyeicosatetraenoic acid (20-HETE). The production of kidney CYP450 arachidonic acid metabolites is altered in diabetes, pregnancy, hepatorenal syndrome, and in various models of hypertension, and it is likely that changes in this system contribute to the abnormalities in renal function that are associated with many of these conditions. Phospholipase A2 (PLA2) catalyzes the hydrolysis of the sn-2 position of membrane glycerophospholipids to liberate arachidonic acid (PMID: 12736897, 12736897, 12700820, 12570747, 12432908). The beneficial effects of omega-3 fatty acids are believed to be due in part to selective alteration of arachidonate metabolism that involves cyclooxygenase (COX) enzymes (PMID: 23371504). 9-Oxononanoic acid (9-ONA), one of the major products of peroxidized fatty acids, was found to stimulate the activity of phospholipase A2 (PLA2), the key enzyme to initiate the arachidonate cascade and eicosanoid production (PMID: 23704812). Arachidonate lipoxygenase (ALOX) enzymes metabolize arachidonic acid to generate potent inflammatory mediators and play an important role in inflammation-associated diseases (PMID: 23404351). Essential fatty acid. Constituent of many animal phospholipids Arachidonic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=506-32-1 (retrieved 2024-07-15) (CAS RN: 506-32-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Arachidonic acid is an essential fatty acid and a major constituent of biomembranes. Arachidonic acid is an essential fatty acid and a major constituent of biomembranes.
Oleamide
Oleamide is an amide of the fatty acid oleic acid. It is an endogenous substance: it occurs naturally in the body of animals. It accumulates in the cerebrospinal fluid during sleep deprivation and induces sleep in animals. It is being studied as a potential medical treatment for mood and sleep disorders, and cannabinoid-regulated depression. The mechanism of action of oleamides sleep inducing effects is an area of current research. It is likely that oleamide interacts with multiple neurotransmitter systems. Oleamide is structurally related to the endogenous cannabinoid anandamide, and has the ability to bind to the CB1 receptor as a full agonist. Oleamide. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=301-02-0 (retrieved 2024-07-02) (CAS RN: 301-02-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Oleamide is an endogenous fatty acid amide which can be synthesized de novo in the mammalian nervous system, and has been detected in human plasma.
Tricyclazole
Rice fungicid
Testosterone Acetate
Testosterone Acetate, also known as 17b-Hydroxyandrost-4-en-3-one acetic acid or 17beta-Acetoxy-4-androsten-3-one, is classified as a member of the Steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Testosterone Acetate is considered to be practically insoluble (in water) and basic. Testosterone Acetate is a steroid lipid molecule D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
THIODICARB
CONFIDENCE standard compound; INTERNAL_ID 457; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8163; ORIGINAL_PRECURSOR_SCAN_NO 8160 CONFIDENCE standard compound; INTERNAL_ID 457; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8215; ORIGINAL_PRECURSOR_SCAN_NO 8210 CONFIDENCE standard compound; INTERNAL_ID 457; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8251; ORIGINAL_PRECURSOR_SCAN_NO 8248 CONFIDENCE standard compound; INTERNAL_ID 457; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8269; ORIGINAL_PRECURSOR_SCAN_NO 8264
Bromocriptine
Bromocriptine mesylate is a semisynthetic ergot alkaloid derivative with potent dopaminergic activity. It is indicated for the management of signs and symptoms of Parkinsonian Syndrome. Bromocriptine also inhibits prolactin secretion and may be used to treat dysfunctions associated with hyperprolactinemia. It also causes sustained suppression of somatotropin (growth hormone) secretion in some patients with acromegaly. Bromocriptine has been associated with pulmonary fibrosis. G - Genito urinary system and sex hormones > G02 - Other gynecologicals > G02C - Other gynecologicals > G02CB - Prolactine inhibitors D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents N - Nervous system > N04 - Anti-parkinson drugs > N04B - Dopaminergic agents > N04BC - Dopamine agonists D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018491 - Dopamine Agonists C78272 - Agent Affecting Nervous System > C66884 - Dopamine Agonist C26170 - Protective Agent > C1509 - Neuroprotective Agent
Fenoprofen
Fenoprofen is only found in individuals that have used or taken this drug. It is an anti-inflammatory analgesic and antipyretic highly bound to plasma proteins. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding. [PubChem]Fenoprofens exact mode of action is unknown, but it is thought that prostaglandin synthetase inhibition is involved. Fenoprofen has been shown to inhibit prostaglandin synthetase isolated from bovine seminal vesicles. M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AE - Propionic acid derivatives D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors
Metaraminol
Metaraminol is only found in individuals that have used or taken this drug. It is an adrenergic agonist that acts predominantly at alpha adrenergic receptors and also stimulates the release of norepinephrine. It has been used primarily as a vasoconstrictor in the treatment of hypotension. [PubChem]Metaraminol acts through peripheral vasoconstriction by acting as a pure alpha-1 adrenergic receptor agonist, consequently increasing systemic blood pressure (both systolic & diastolic). Its effect is thought to be associated with the inhibition of adenyl cyclase which leads to an inhibition of the production of cAMP. Another effect of Metaraminol is that it releases norepinephrine from its storage sites indirectly. C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CA - Adrenergic and dopaminergic agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents
Paramethasone Acetate
C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid Same as: D01229
4-Methylumbelliferyl acetate
Isolated from fenugreek (Trigonella foenum-graecum). 4-Methylumbelliferyl acetate is found in herbs and spices, green vegetables, and fenugreek. 4-Methylumbelliferyl acetate is found in fenugreek. 4-Methylumbelliferyl acetate is isolated from fenugreek (Trigonella foenum-graecum).
Dihomolinoleate (20:2n6)
Eicosadienoic acid is an omega-6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n−6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega−6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body. Eicosadienoic acid has been identified in the human placenta (PMID: 32033212). Isolated from lipids of Ginkgo biloba (ginkgo) Eicosadienoic acid is a rare, naturally occurring n-6 polyunsaturated fatty acid found mainly in animal tissues[1][2]. Eicosadienoic acid is a rare, naturally occurring n-6 polyunsaturated fatty acid found mainly in animal tissues[1][2].
Diethylthiophosphate
Diethylthiophosphate, also known as DETP, belongs to the class of organic compounds known as thiophosphate diesters. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR)(OR)=S, where exactly two R-groups are organyl groups. The glutathione transferase reactions produce products that are, in most cases, of low toxicity. Diethylthiophosphate is a potentially toxic compound. Acute OP intoxication results from blockage of the decomposition of synaptic acetylcholine because the pesticide covalently binds to chlolinesterase Chronic exposure to POs has neurological sequelae as well and data suggests that OP exposure alters sperm chromatin condensation (A3181, A3182, A3183, A3181). Chronic exposure to POs has neurological sequelae as well (PMID 8179040) and data suggests that OP exposure alters sperm chromatin condensation (PMID 15050412). PON1 hydrolyzes the active metabolites in several organophosphates insecticides as well as, nerve agents such as soman, sarin, and VX. Metabolism of organophosphates occurs principally by oxidation, by hydrolysis via esterases and by reaction with glutathione. Acute OP intoxication results from blockage of the decomposition of synaptic acetylcholine because the pesticide covalently binds to chlolinesterase (PMID 11991535). Diethylthiophosphate is the most frequent metabolite of organophosphorus (OP) found in urine (PMID 15050412). Organophosphorus compounds are widely used as pesticides because of easy degradation in the environment. Acute OP intoxication results from blockage of the decomposition of synaptic acetylcholine because the pesticide covalently binds to chlolinesterase (PMID 11991535). Chronic exposure to POs has neurological sequelae as well (PMID 8179040) and data suggests that OP exposure alters sperm chromatin condensation (PMID 15050412) [HMDB] KEIO_ID D113
6beta-Hydroxytestosterone
Testosterone is reported to have an acute vasodilating action in vitro, an effect that may impart a favourable haemodynamic response in patients with chronic heart failure.
Acetylcarnitine
Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID A143; [MS2] KO009087 KEIO_ID A143
1-Methylhistamine
1-Methylhistamine, also known as H137, belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic group. 1-Methylhistamine exists in all living organisms, ranging from bacteria to humans. Within humans, 1-methylhistamine participates in a number of enzymatic reactions. In particular, S-adenosylhomocysteine and 1-methylhistamine can be biosynthesized from S-adenosylmethionine and histamine; which is mediated by the enzyme histamine N-methyltransferase. In addition, 1-methylhistamine can be converted into methylimidazole acetaldehyde through its interaction with the enzyme amine oxidase [flavin-containing] a. In humans, 1-methylhistamine is involved in histidine metabolism. 1-Methylhistamine is a potentially toxic compound. 1-Methylhistamine is a histamine metabolite. It is a product of histamine 1-methyltransferase [EC 2.1.1.8] in the pathway histidine metabolism (KEGG). [HMDB] Acquisition and generation of the data is financially supported in part by CREST/JST. D004791 - Enzyme Inhibitors
1,2-CYCLOHEXANEDIOL
trans-Cyclohexane-1,2-diol is an endogenous metabolite.
Fluperlapine
D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C66885 - Serotonin Antagonist C78272 - Agent Affecting Nervous System > C66883 - Dopamine Antagonist
Lumazine
Lumazine, also known as pteridine-2,4-dione or 2,4(3h,8h)-pteridinedione, belongs to pteridines and derivatives class of compounds. Those are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. Lumazine is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Lumazine can be found in soy bean, which makes lumazine a potential biomarker for the consumption of this food product. KEIO_ID L024 Pteridine-2,4(1H,3H)-dione is an endogenous metabolite.
alpha-Hydroxyisobutyric acid
Alpha-Hydroxyisobutyric acid is a metabolite of methyl tert-butyl ether (MTBE). MTBE may be obtained through environmental exposure. MTBE is rapidly eliminated from the body, mainly through expired air as the unchanged compound. MTBE is to some extent metabolised to t-butyl alcohol (TBA) and formaldehyde and oxidised to 2-methyl-1,2-propanediol and a-hydroxy isobuturic acid. Alpha-Hydroxyisobutyric acid has been used as an arial bactericide. [HMDB] alpha-Hydroxyisobutyric acid is a metabolite of methyl tert-butyl ether (MTBE). MTBE may be obtained through environmental exposure. MTBE is rapidly eliminated from the body, mainly through expired air as the unchanged compound. MTBE is to some extent metabolized to t-butyl alcohol (TBA) and formaldehyde and oxidized to 2-methyl-1,2-propanediol and alpha-hydroxyisobutyric acid. alpha-Hydroxyisobutyric acid has been used as an aerial bactericide. 2-Hydroxyisobutyric acid is an endogenous metabolite.
3-Methylcatechol
3-methylcatechol, also known as 2,3-dihydroxytoluene or 2,3-toluenediol, is a member of the class of compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 3-methylcatechol is soluble (in water) and a very weakly acidic compound (based on its pKa). 3-methylcatechol can be found in arabica coffee, beer, cocoa powder, and coffee, which makes 3-methylcatechol a potential biomarker for the consumption of these food products. 3-methylcatechol is a chemical compound . 3-Methylcatechol is a building block in the chemical synthesis produced by Pseudomonas putida MC2[1]. 3-Methylcatechol is a building block in the chemical synthesis produced by Pseudomonas putida MC2[1].
L-3-Cyanoalanine
3-cyano-l-alanine, also known as L-beta-cyanoalanine or 3-cyanoalanine, (D)-isomer, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. 3-cyano-l-alanine is soluble (in water) and an extremely strong acidic compound (based on its pKa). 3-cyano-l-alanine can be found in a number of food items such as conch, abiyuch, rubus (blackberry, raspberry), and lemon thyme, which makes 3-cyano-l-alanine a potential biomarker for the consumption of these food products. 3-cyano-l-alanine exists in all living organisms, ranging from bacteria to humans. L-3-Cyanoalanine, also known as L-beta-cyanoalanine, belongs to the class of organic compounds known as L-alpha-amino acids. These are alpha-amino acids which have the L-configuration of the alpha-carbon atom. L-3-Cyanoalanine is a very strong basic compound (based on its pKa). L-3-Cyanoalanine exists in all living organisms, ranging from bacteria to humans. Outside of the human body, L-3-cyanoalanine has been detected, but not quantified in, several different foods, such as summer savouries, orange bell peppers, red rices, mixed nuts, and green bell peppers. This could make L-3-cyanoalanine a potential biomarker for the consumption of these foods.
Citramalate
Citramalic acid, also known as 2-Methylmalic acid, is an analog of malic acid. The structure of citramalic acid is similar to the structure of malic acid except it has an extra CH3 group on position 2. It is also classified as a 2-hydroxydicarboxylic acid. Citramalic acid exists in two isomers, L-citramalic acid and D-citramalic acid. The L-isomer is more biologically relevant isomer. Citramalic acid is found in almost all living organisms from microbes to plants to humans although citramalate is primarily produced from bacteria. L-citramalic acid was first isolated from the peel of apples in 1954 (PMID: 13160011). It has also been isolated in wine and other ripening fruit (PMID: 13807713). Citramalic acid can inhibit the production of malic acid. Citramalic acid is also an important microbial metabolite and has been found to be a byproduct of Saccharomyces yeast species, as well as Propionibacterium acnes and Aspergillus niger (PMID: 31827810) (http://drweyrich.weyrich.com/labs/oat.html) (PMID: 7628083). Citramalic acid is a component of the C5-branched dibasic acid metabolism pathway. It can be broken down by the enzyme citramalate lyase, which converts citramalate to acetate and pyruvate. Citramalate synthase is an enzyme found in bacteria that synthesizes citramalic acid from acetyl-CoA, pyruvate and water. Citramalic acid may have a useful role in medical diagnoses. It has been found in the urine of two brothers with autistic features (PMID: 7628083). Citramalic acid can also be used as a urinary marker for gut dysbiosis (PMID: 31669633). Dysbiosis is a disorder of the bacterial flora of the human digestive tract. It is usually diagnosed clinically by direct detection of an abnormal pattern of the intestinal microbiota. Constituent of apple peel. (R)-2-Hydroxy-2-methylbutanedioic acid is found in pomes.
Laricitrin
Laricitrin, also known as 3-O-methylmyricetin or 3,4,5,5,7-pentahydroxy-3-methoxyflavone, belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, laricitrin is considered to be a flavonoid lipid molecule. Laricitrin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. BioTransformer predicts that laricitrin is a product of isorhamnetin metabolism via a hydroxylation-of-benzene-ortho-to-edg reaction catalyzed by the CYP1A2, CYP2C8, CYP2C9, and CYP3A4 enzymes (PMID: 30612223).
4-Methoxyglucobrassicin
An indolylmethylglucosinolic acid that is glucobrassicin bearing a methoxy substituent at position 4 on the indole ring.
Glycerophosphorylcholine
Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID G069; [MS2] KO009112 KEIO_ID G069
Beta-Leucine
Beta-leucine is a metabolite that is in the middle of a controversy over its presence in the human body. While there are reports that claim it as a human metabolite, there are others that deny its existence. Two examples:. Circulating levels of beta-leucine are elevated in the cobalamin-deficient state of pernicious anemia. Levels of leucine, on the other hand, are much lower. It is proposed that leucine 2,3-aminomutase, the cobalamin-dependent enzyme that catalyzes the interconversion of leucine and beta-leucine, is the affected enzyme in pernicious anemia and causes these results by preventing the synthesis of leucine from beta-leucine. The synthesis of leucine by human leukocytes and hair roots and by rat liver extracts has been shown to occur when either branched chain fatty acids or valine metabolites are the substances. The synthesis is dependent upon adenosylcobalamin and is inhibited by intrinsic factor (PMID:7430116). Using forms of beta-leucine and leucine that contain several deuterium atoms in place of several hydrogen atoms as internal standards, techniques have been developed which make it possible to detect and quantitate as little as 0.1 mumol/liter of beta-leucine or leucine in human serum and in incubations containing rat liver supernatant. beta-Leucine was not detectable, i.e. less than 0.1 mumol/liter, in any sera from 50 normal human subjects or in any sera from 50 cobalamin-deficient patients. Experiments in which beta-leucine, leucine, isostearic acid, or isocaproic acid were incubated with rat liver supernatant in the presence or absence of adenosylcobalamin or cobalamin-binding protein failed to demonstrate the formation of leucine or beta-leucine or their interconversion under any of the conditions studied. We conclude that beta-leucine is not present in human blood and that the existence of leucine 2,3-aminomutase in mammalian tissues remains to be established (PMID 3356699). Beta-leucine is found to be associated with cobalamin deficiency, which is an inborn error of metabolism. Beta-leucine is a metabolite that is in the middle of a controversy over its presence in the human body. While there are reports that claim it as a human metabolite, there are others that deny its existence. Two examples: Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID L057 3-Amino-4-methylpentanoic acid is a beta amino acid and positional isomer of L-leucine which is naturally produced in humans via the metabolism of L-leucine by the enzyme leucine 2,3-aminomutase.
1,4-Dihydronicotinamide adenine dinucleotide
Nicotinamide adenine dinucleotide (NAD) is a coenzyme central to metabolism. Found in all living cells, NAD is called a dinucleotide because it consists of two nucleotides joined through their phosphate groups. One nucleotide contains an adenine nucleobase and the other nicotinamide. NAD exists in two forms: an oxidized and reduced form, abbreviated as NAD+ and NADH (H for hydrogen) respectively. NADH is the reduced form of NAD+, and NAD+ is the oxidized form of NADH. NAD (or nicotinamide adenine dinucleotide) is used extensively in glycolysis and the citric acid cycle of cellular respiration. The reducing potential stored in NADH can be either converted into ATP through the electron transport chain or used for anabolic metabolism. ATP "energy" is necessary for an organism to live. Green plants obtain ATP through photosynthesis, while other organisms obtain it via cellular respiration. NAD is a coenzyme composed of ribosylnicotinamide 5-diphosphate coupled to adenosine 5-phosphate by a pyrophosphate linkage. It is found widely in nature and is involved in numerous enzymatic reactions in which it serves as an electron carrier by being alternately oxidized (NAD+) and reduced (NADH). NADP is formed through the addition of a phosphate group to the 2 position of the adenosyl nucleotide through an ester linkage. NADH is the reduced form of NAD+, and NAD+ is the oxidized form of NADH, A coenzyme composed of ribosylnicotinamide 5-diphosphate coupled to adenosine 5-phosphate by pyrophosphate linkage. It is found widely in nature and is involved in numerous enzymatic reactions in which it serves as an electron carrier by being alternately oxidized (NAD+) and reduced (NADH). It forms NADP with the addition of a phosphate group to the 2 position of the adenosyl nucleotide through an ester linkage.(Dorland, 27th ed) [HMDB]. NADH is found in many foods, some of which are dill, ohelo berry, fox grape, and black-eyed pea. Acquisition and generation of the data is financially supported in part by CREST/JST. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Cyanidin-3,5-diglucoside
Cyanidin-3,5-diglucoside is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Cyanidin-3,5-diglucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin-3,5-diglucoside can be found in a number of food items such as winged bean, evening primrose, durian, and peppermint, which makes cyanidin-3,5-diglucoside a potential biomarker for the consumption of these food products. Cyanidin 3,5-diglucoside. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=2611-67-8 (retrieved 2024-09-27) (CAS RN: 2611-67-8). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
Sissotrin
Sissotrin is found in chickpea. Sissotrin is a constituent of Cicer arietinum (chickpea). Constituent of Cicer arietinum (chickpea). Biochanin A 7-glucoside is found in chickpea. Acquisition and generation of the data is financially supported in part by CREST/JST.
(3S,6E)-Nerolidol
(3S,6E)-Nerolidol, also known as nerolidol or peruviol, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Thus, (3S,6E)-nerolidol is considered to be an isoprenoid lipid molecule. (3S,6E)-Nerolidol is an isomer of nerolidol, a naturally occurring sesquiterpene found in the essential oils of many types of plants and flowers. An isomer of nerolidol, a naturally occurring sesquiterpene found in the essential oils of many types of plants and flowers [Wikipedia] Nerolidol is a natural membrane-active sesquiterpene, with antitumor, antibacterial, antifungal and antiparasitic activity[1]. Nerolidol is a natural membrane-active sesquiterpene, with antitumor, antibacterial, antifungal and antiparasitic activity[1].
Petunidin-3-(p-coumaroyl)-rutinoside-5-glucoside
Acquisition and generation of the data is financially supported in part by CREST/JST.
Kaempferol 3-O-arabinoside
Masoprocol
Masoprocol is the meso-form of nordihydroguaiaretic acid. An antioxidant found in the creosote bush, Larrea divaricata, it is a potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. It also inhibits (though to a lesser extent) formyltetrahydrofolate synthetase, carboxylesterase, and cyclooxygenase. It has a role as an antineoplastic agent, a lipoxygenase inhibitor, a hypoglycemic agent and a metabolite. Masoprocol is a natural product found in Larrea divaricata, Schisandra chinensis, and Larrea tridentata with data available. Masoprocol is a naturally occurring antioxidant dicatechol originally derived from the creosote bush Larrea divaricatta with antipromoter, anti-inflammatory, and antineoplastic activities. Masoprocol directly inhibits activation of two receptor tyrosine kinases (RTKs), the insulin-like growth factor receptor (IGF-1R) and the c-erbB2/HER2/neu receptor, resulting in decreased proliferation of susceptible tumor cell populations. This agent may induce apoptosis in susceptible tumor cell populations as a result of disruption of the actin cytoskeleton in association with the activation of stress activated protein kinases (SAPKs). In addition, masoprocol inhibits arachidonic acid 5-lipoxygenase (5LOX), resulting in diminished synthesis of inflammatory mediators such as prostaglandins and leukotrienes. It may prevent leukocyte infiltration into tissues and the release of reactive oxygen species. A potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. The compound also inhibits formyltetrahydrofolate synthetase, carboxylesterase, and cyclooxygenase to a lesser extent. It also serves as an antioxidant in fats and oils. A potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. The compound also inhibits formyltetrahydrofolate synthetase, carboxylesterase, and cyclooxygenase to a lesser extent. It also serves as an antioxidant in fats and oils. Masoprocol, also known as actinex or meso-ndga, belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. Symptoms of overdose or allergic reaction include bluish coloration of skin, dizziness, or feeling faint, wheezing or trouble in breathing. Masoprocol also inhibits prostaglandins but the significance of this action is not yet known. Masoprocol is a drug which is used for the treatment of actinic keratoses (precancerous skin growths that can become malignant if left untreated). It also serves as an antioxidant in fats and oils. Masoprocol is a potentially toxic compound. It is not known exactly how masoprocol works. Although the exact mechanism of action is not known, studies have shown that masoprocol is a potent 5-lipoxygenase inhibitor and has antiproliferative activity against keratinocytes in tissue culture, but the relationship between this activity and its effectiveness in actinic keratoses is unknown. A potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. The meso-form of nordihydroguaiaretic acid. An antioxidant found in the creosote bush, Larrea divaricata, it is a potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. It also inhibits (though to a lesser extent) formyltetrahydrofolate synthetase, carboxylesterase, and cyclooxygenase. D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents D004791 - Enzyme Inhibitors > D016859 - Lipoxygenase Inhibitors D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1322 - Lipooxygenase Inhibitor D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D000893 - Anti-Inflammatory Agents CONFIDENCE standard compound; INTERNAL_ID 611; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4658; ORIGINAL_PRECURSOR_SCAN_NO 4657 CONFIDENCE standard compound; INTERNAL_ID 611; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4580; ORIGINAL_PRECURSOR_SCAN_NO 4576 CONFIDENCE standard compound; INTERNAL_ID 611; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4551; ORIGINAL_PRECURSOR_SCAN_NO 4548 CONFIDENCE standard compound; INTERNAL_ID 611; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4643; ORIGINAL_PRECURSOR_SCAN_NO 4642 CONFIDENCE standard compound; INTERNAL_ID 611; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4651; ORIGINAL_PRECURSOR_SCAN_NO 4650 CONFIDENCE standard compound; INTERNAL_ID 611; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4591; ORIGINAL_PRECURSOR_SCAN_NO 4587 Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3]. Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3]. Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3]. Nordihydroguaiaretic acid is a 5-lipoxygenase (5LOX) (IC50=8 μM) and tyrosine kinase inhibitor. Nordihydroguaiaretic acid is a 5-lipoxygenase (5LOX) (IC50=8 μM) and tyrosine kinase inhibitor. Nordihydroguaiaretic acid is a 5-lipoxygenase (5LOX) (IC50=8 μM) and tyrosine kinase inhibitor.
1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenyl-1-propanone
1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenyl-1-propanone is isolated from Populus balsamifera (balsam poplar) oi Isolated from Populus balsamifera (balsam poplar) oil.
Proximadiol
chaulmoogric acid
A monounsaturated long-chain fatty acid composed of tridecanoic acid having a 2-cyclopentenyl substituent at the 13-position.
2,6-Dimethoxy-1,4-benzoquinone
2,6-Dimethoxy-1,4-benzoquinone is a natural product found in Diospyros eriantha, Iris milesii, and other organisms with data available. 2,6-Dimethoxyquinone is a methoxy-substituted benzoquinone and bioactive compound found in fermented wheat germ extracts, with potential antineoplastic and immune-enhancing activity. 2,6-Dimethoxyquinone (2,6-DMBQ) inhibits anaerobic glycolysis thereby preventing cellular metabolism and inducing apoptosis. As cancer cells use the anaerobic glycolysis pathway to metabolize glucose and cancer cells proliferate at an increased rate as compared to normal, healthy cells, this agent is specifically cytotoxic towards cancer cells. In addition, 2,6-DMBQ exerts immune-enhancing effects by increasing natural killer (NK) cell and T-cell activity against cancer cells. See also: Acai fruit pulp (part of). 2,6-Dimethoxy-1,4-benzoquinone is found in common wheat. 2,6-Dimethoxy-1,4-benzoquinone is a constituent of bark of Phyllostachys heterocycla var. pubescens (moso bamboo) Constituent of bark of Phyllostachys heterocycla variety pubescens (moso bamboo). 2,6-Dimethoxy-1,4-benzoquinone is found in green vegetables and common wheat. 2,6-Dimethoxy-1,4-benzoquinone, a natural phytochemical, is a known haustorial inducing factor. 2,6-Dimethoxy-1,4-benzoquinone exerts anti-cancer, anti-inflammatory, anti-adipogenic, antibacterial, and antimalaria effects[1]. 2,6-Dimethoxy-1,4-benzoquinone, a natural phytochemical, is a known haustorial inducing factor. 2,6-Dimethoxy-1,4-benzoquinone exerts anti-cancer, anti-inflammatory, anti-adipogenic, antibacterial, and antimalaria effects[1].
Xanthoxylin
obtained from Zanthoxylum piperitum (Japanese pepper tree) and Sapium sebiferum (Chinese tallowtree). Xanthoxylin is found in many foods, some of which are herbs and spices, german camomile, fats and oils, and pomegranate. Xanthoxylin is found in fats and oils. Xanthoxylin is obtained from Zanthoxylum piperitum (Japanese pepper tree) and Sapium sebiferum (Chinese tallowtree Xanthoxylin (Xanthoxyline) is isolated from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antispasmodic activities[1][2]. Xanthoxylin (Xanthoxyline) is isolated from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antispasmodic activities[1][2].
7-Ketodeoxycholic acid
7-Ketodeoxycholic acid is a bile acid. Bile acids are steroid acids found predominantly in the bile of mammals. The distinction between different bile acids is minute, depending only on the presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g. membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues (PMID: 11316487, 16037564, 12576301, 11907135). 7-Ketodeoxycholic acid is a bile acid. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. D005765 - Gastrointestinal Agents > D001647 - Bile Acids and Salts D005765 - Gastrointestinal Agents > D002793 - Cholic Acids 7-keto-lithocholic acid is a metabolite of bile acids in Clostridium absonum. 7-keto-lithocholic acid is also converted from Lactobacillus and Bifidobacterium with specific condition[1][2].
4-Coumaryl alcohol
4-coumaryl alcohol, also known as 4-hydroxycinnamyl alcohol or 4-coumaric acid, (E)-isomer, is a member of the class of compounds known as cinnamyl alcohols. Cinnamyl alcohols are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. 4-coumaryl alcohol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 4-coumaryl alcohol can be synthesized from (E)-cinnamyl alcohol. 4-coumaryl alcohol is also a parent compound for other transformation products, including but not limited to, trans-coumaryl acetate, p-hydroxyphenyl lignin, and 4-hydroxy cinnamyl alcohol diacetate. 4-coumaryl alcohol can be found in a number of food items such as lemon balm, ginseng, red raspberry, and feijoa, which makes 4-coumaryl alcohol a potential biomarker for the consumption of these food products. 4-coumaryl alcohol can be found primarily in human testes tissue. Paracoumaryl alcohol, also called p-coumaryl alcohol, 4-coumaryl alcohol, 4-hydroxycinnamyl alcohol, or 4-(3-hydroxy-1-propenyl)phenol, is a phytochemical, one of the monolignols. It is synthesized via the phenylpropanoid biochemical pathway. When polymerized, p-coumaryl alcohol forms lignin or lignans . 4-Coumaryl alcohol (CAS: 3690-05-9), also known as p-coumaryl alcohol or 4-hydroxycoumarin, belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. Outside of the human body, 4-Coumaryl alcohol has been detected, but not quantified in, several different foods, such as loquats, sweet basils, capers, red algae, and squashberries. This could make 4-coumaryl alcohol a potential biomarker for the consumption of these foods. 4-Coumaryl alcohol is a substrate for NAD(P)H dehydrogenase 1. D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents D000975 - Antioxidants > D016166 - Free Radical Scavengers D020011 - Protective Agents > D000975 - Antioxidants D000890 - Anti-Infective Agents
Prostaglandin I2
Prostaglandin I2 or prostacyclin (or PGI2) is a member of the family of lipid molecules known as eicosanoids. It is produced in endothelial cells from prostaglandin H2 (PGH2) by the action of the enzyme prostacyclin synthase. It is a powerful vasodilator and inhibits platelet aggregation. Prostaglandin I2 is the main prostaglandin synthesized by the blood vessel wall. This suggests that it may play an important role in limiting platelet-mediated thrombosis. In particular, prostacyclin (PGI2) chiefly prevents formation of the platelet plug involved in primary hemostasis (a part of blood clot formation). The sodium salt (known as epoprostenol) has been used to treat primary pulmonary hypertension. Prostacyclin (PGI2) is released by healthy endothelial cells and performs its function through a paracrine signaling cascade that involves G protein-coupled receptors on nearby platelets and endothelial cells. The platelet Gs protein-coupled receptor (prostacyclin receptor) is activated when it binds to PGI2. This activation, in turn, signals adenylyl cyclase to produce cAMP. cAMP goes on to inhibit any undue platelet activation (in order to promote circulation) and also counteracts any increase in cytosolic calcium levels which would result from thromboxane A2 (TXA2) binding (leading to platelet activation and subsequent coagulation). PGI2 also binds to endothelial prostacyclin receptors and in the same manner raise cAMP levels in the cytosol. This cAMP then goes on to activate protein kinase A (PKA). PKA then continues the cascade by inhibiting myosin light-chain kinase which leads to smooth muscle relaxation and vasodilation. Notably, PGI2 and TXA2 work as antagonists. PGI2 is stable in basic buffers (pH=8), but it is rapidly hydrolyzed to 6-keto PGF1alpha in neutral or acidic solutions. The half-life is short both in vivo and in vitro, ranging from 30 seconds to a few minutes. PGI2 is administered by continuous infusion in humans for the treatment of idiopathic pulmonary hypertension.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 I2 or prostacyclin (or PGI2) is a member of the family of lipid molecules known as eicosanoids. It is produced in endothelial cells from prostaglandin H2 (PGH2) by the action of the enzyme prostacyclin synthase. It is a powerful vasodilator and inhibits platelet aggregation. Prostaglandin I2 is the main prostaglandin synthesized by the blood vessel wall. This suggests that it may play an important role in limiting platelet-mediated thrombosis. In particular, prostacyclin (PGI2) chiefly prevents formation of the platelet plug involved in primary hemostasis (a part of blood clot formation). The sodium salt (known as epoprostenol) has been used to treat primary pulmonary hypertension. Prostacyclin (PGI2) is released by healthy endothelial cells and performs its function through a paracrine signaling cascade that involves G protein-coupled receptors on nearby platelets and endothelial cells. The platelet Gs protein-coupled receptor (prostacyclin receptor) is activated when it binds to PGI2. This activation, in turn, signals adenylyl cyclase to produce cAMP. cAMP goes on to inhibit any undue platelet activation (in order to promote circulation) and also counteracts any increase in cytosolic calcium levels which would result from thromboxane A2 (TXA2) binding (leading to platelet activation and subsequent coagulation). PGI2 also binds to endothelial prostacyclin receptors and in the same manner raise cAMP levels in the cytosol. This cAMP then goes on to activate protein kinase A (PKA). PKA then continues the cascade by inhibiting myosin light-chain kinase which leads to smooth muscle relaxation and vasodilation. Notably, PGI2 and TXA2 work as antagonists. PGI2 is stable in basic buffers (pH=8), but it is rapidly hydrolyzed to 6-keto PGF1alpha in neutral or acidic solutions. The half-life is short both in vivo and in vitro, ranging from 30 seconds to a few minutes. PGI2 is administered by continuous infusion in humans for the treatment of idiopathic pulmonary hypertension. B - Blood and blood forming organs > B01 - Antithrombotic agents > B01A - Antithrombotic agents > B01AC - Platelet aggregation inhibitors excl. heparin C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents C78568 - Prostaglandin Analogue Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
8,9-Epoxyeicosatrienoic acid
8,9-Epoxyeicosatrienoic acid is an epoxyeicosatrienoic acid eicosanoid, a metabolite of arachidonic acid. The P450 epoxyeicosatrienoic acids (EETs) are endogenous lipid mediators produced by P450 epoxygenases and metabolized through multiple pathways including soluble epoxide hydrolase (sEH). The cytochrome P-450 (P450) monooxygenase pathway includes enzymes of the CYP1A, CYP2B, CYP2C, CYP2E, and CYP2J subfamilies that catalyze the formation of four regioisomeric products, 5,6-, 8,9-, 11,12-, and 14,15-epoxyeicosatrienoic acid. EETs are produced in brain and perform important biological functions, including protection from ischemic injury. Both light flashes and direct glial stimulation produce vasodilatation mediated by EETs. EETs may be involved in the development of hypertension and endothelial dysfunction in DOCA-salt rats, but not in excessive collagen deposition or electrophysiological abnormalities. EETs have vasodilator and natriuretic effect. Blockade of EET formation is associated with salt-sensitive hypertension. Four regioisomeric cis-EET are primary products of arachidonic acid metabolism by cytochrome P450 epoxygenases. Upon hydration by soluble epoxide hydrolase (sEH), EET are metabolized to dihydroxyeicosatrienoic acids (DHET). These hydration products are more stable and less biologically active than EETs. (PMID: 17494091, 17468203, 17434916, 17406062, 17361113, 15581597) [HMDB] 8,9-Epoxyeicosatrienoic acid is an epoxyeicosatrienoic acid eicosanoid, a metabolite of arachidonic acid. The P450 epoxyeicosatrienoic acids (EETs) are endogenous lipid mediators produced by P450 epoxygenases and metabolized through multiple pathways including soluble epoxide hydrolase (sEH). The cytochrome P-450 (P450) monooxygenase pathway includes enzymes of the CYP1A, CYP2B, CYP2C, CYP2E, and CYP2J subfamilies that catalyze the formation of four regioisomeric products, 5,6-, 8,9-, 11,12-, and 14,15-epoxyeicosatrienoic acid. EETs are produced in brain and perform important biological functions, including protection from ischemic injury. Both light flashes and direct glial stimulation produce vasodilatation mediated by EETs. EETs may be involved in the development of hypertension and endothelial dysfunction in DOCA-salt rats, but not in excessive collagen deposition or electrophysiological abnormalities. EETs have vasodilator and natriuretic effect. Blockade of EET formation is associated with salt-sensitive hypertension. Four regioisomeric cis-EET are primary products of arachidonic acid metabolism by cytochrome P450 epoxygenases. Upon hydration by soluble epoxide hydrolase (sEH), EET are metabolized to dihydroxyeicosatrienoic acids (DHET). These hydration products are more stable and less biologically active than EETs. (PMID: 17494091, 17468203, 17434916, 17406062, 17361113, 15581597). D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents
Capsorubin
Capsorubin is found in herbs and spices. Capsorubin is a constituent of paprika (Capsicum annuum). Potential nutriceutical.Capsorubin is one of the main colouring constituant of paprika oleoresin (paprika extract). (Wikipedia). D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids Constituent of paprika (Capsicum annuum). Potential nutriceutical
2'-Hydroxygenistein
Isolated from Cajanus cajan (pigeon pea), Dolichos biflorus (papadi), Lablab niger (hyacinth bean), Phaseolus vulgaris (kidney bean) and Phaseolus coccineus (scarlet runner bean). 2-Hydroxygenistein is found in many foods, some of which are pulses, walnut, saskatoon berry, and garden tomato (variety). 2-Hydroxygenistein is found in adzuki bean. 2-Hydroxygenistein is isolated from Cajanus cajan (pigeon pea), Dolichos biflorus (papadi), Lablab niger (hyacinth bean), Phaseolus vulgaris (kidney bean) and Phaseolus coccineus (scarlet runner bean).
Heptadecane
Heptadecane, also known as CH3-[CH2]15-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Heptadecane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, heptadecane is considered to be a hydrocarbon lipid molecule. Heptadecane is an organic compound, an alkane hydrocarbon with the chemical formula C17H36. The most compact and branched isomer would be tetra-tert-butylmethane, but its existence is believed to be impossible due to steric hindrance. The name may refer to any of 24894 theoretically possible structural isomers, or to a mixture thereof. Heptadecane is an alkane tasting compound. heptadecane has been detected, but not quantified, in several different foods, such as lemon balms, coconuts, orange bell peppers, allspices, and pepper (c. annuum). This could make heptadecane a potential biomarker for the consumption of these foods. In the IUPAC nomenclature, the name of this compound is simply heptadecane, since the other isomers are viewed and named as alkyl-substituted versions of smaller alkanes. The unbranched isomer is normal or n-heptadecane, CH3(CH2)15CH3. Indeed, it is believed to be the smallest "impossible" alkane. Heptadecane, also known as ch3-[ch2]15-ch3, is a member of the class of compounds known as alkanes. Alkanes are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, heptadecane is considered to be a hydrocarbon lipid molecule. Heptadecane is an alkane tasting compound and can be found in a number of food items such as papaya, orange bell pepper, pepper (spice), and red bell pepper, which makes heptadecane a potential biomarker for the consumption of these food products. Heptadecane can be found primarily in saliva. The unbranched isomer is normal or n-heptadecane, CH3(CH2)15CH3. In the IUPAC nomenclature, the name of this compound is simply heptadecane, since the other isomers are viewed and named as alkyl-substituted versions of smaller alkanes .
Isosilybin
Constituent of Silybum marianum (milk thistle). Isosilybin is found in coffee and coffee products and green vegetables. Isosilybin is found in coffee and coffee products. Isosilybin is a constituent of Silybum marianum (milk thistle) Isosilybin is a natural product found in Silybum with data available. [Raw Data] CBA83_Isosilybin-B_pos_20eV.txt [Raw Data] CBA83_Isosilybin-B_neg_30eV.txt [Raw Data] CBA83_Isosilybin-B_neg_20eV.txt [Raw Data] CBA83_Isosilybin-B_pos_10eV.txt [Raw Data] CBA83_Isosilybin-B_pos_40eV.txt [Raw Data] CBA83_Isosilybin-B_neg_10eV.txt [Raw Data] CBA83_Isosilybin-B_pos_50eV.txt [Raw Data] CBA83_Isosilybin-B_pos_30eV.txt [Raw Data] CBA83_Isosilybin-B_neg_50eV.txt [Raw Data] CBA83_Isosilybin-B_neg_40eV.txt Isosilybin (Isosilybinin) is a flavonoid from Silybum marianum; inhibits CYP3A4 induction with an IC50 of 74 μM. Isosilybin (Isosilybinin) is a flavonoid from Silybum marianum; inhibits CYP3A4 induction with an IC50 of 74 μM.
(-)-trans-Carveol
Carveol is a natural terpenoid alcohol that is a constituent of spearmint oil. It has an odor and flavor that resemble those of spearmint and caraway. Consequently, it is used as a fragrance in cosmetics and as a flavor additive in the food industry. Constituent of Valencia orange essence oil. Flavouring ingredient Carveol is an endogenous metabolite. Carveol is an endogenous metabolite.
N-formylanthranilic acid
Formylanthranilic acid is a polar acid metabolite of anthranilic acid, occasionally found in human urine. (PMID 7320161) [HMDB] Formylanthranilic acid is a polar acid metabolite of anthranilic acid, occasionally found in human urine. (PMID 7320161).
xi-2-Ethyl-1-hexanol
Xi-2-ethyl-1-hexanol, also known as 2-ethylhexyl alcohol or octyl alcohol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, xi-2-ethyl-1-hexanol is considered to be a fatty alcohol lipid molecule. Xi-2-ethyl-1-hexanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Xi-2-ethyl-1-hexanol can be found in a number of food items such as tea, cereals and cereal products, fats and oils, and alcoholic beverages, which makes xi-2-ethyl-1-hexanol a potential biomarker for the consumption of these food products. Xi-2-ethyl-1-hexanol can be found primarily in feces and saliva. Xi-2-ethyl-1-hexanol exists in all eukaryotes, ranging from yeast to humans. 2-Ethyl-1-hexanol, also known as 2-ethylhexyl alcohol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 2-ethyl-1-hexanol is considered to be a fatty alcohol lipid molecule. 2-ethyl-1-hexanol is practically insoluble in water. 2-Ethyl-1-hexanol can be found in a number of food items such as tea, cereals and cereal products, fats and oils, and alcoholic beverages. 2-Ethyl-1-hexanol exists in all eukaryotes, ranging from yeast to humans and in mammals it can be found primarily in feces and saliva.
Ethyl pentyl ketone
Ethyl pentyl ketone, also known as 3-oxooctane or eak, is a member of the class of compounds known as ketones. Ketones are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, ethyl pentyl ketone is considered to be an oxygenated hydrocarbon lipid molecule. Ethyl pentyl ketone is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl pentyl ketone is a sweet, butter, and fresh tasting compound and can be found in a number of food items such as rosemary, hyssop, spearmint, and rocket salad (sspecies), which makes ethyl pentyl ketone a potential biomarker for the consumption of these food products. Ethyl pentyl ketone can be found primarily in feces and saliva. Ethyl pentyl ketone exists in all eukaryotes, ranging from yeast to humans. Ethyl pentyl ketone, also known as 3-oxooctane or EAK, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, ethyl pentyl ketone is considered to be an oxygenated hydrocarbon lipid molecule. A dialkyl ketone that is octane in which the two methylene protons at position 3 have been replaced by an oxo group. Ethyl pentyl ketone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Ethyl pentyl ketone has been detected, but not quantified, in cardamoms and lemons. This could make ethyl pentyl ketone a potential biomarker for the consumption of these foods. Ethyl pentyl ketone, with regard to humans, has been linked to the inborn metabolic disorder celiac disease.
Caffeoylmalic acid
Isolated from leaves of French bean (Phaseolus vulgaris) and from Trifolium pratense (red clover). L-Malic acid caffeate is found in many foods, some of which are yellow wax bean, herbs and spices, tea, and pulses. Caffeoylmalic acid is found in common bean. Caffeoylmalic acid is isolated from leaves of French bean (Phaseolus vulgaris) and from Trifolium pratense (red clover
Dattelic acid
Isolated from Pteridium aquilinum (bracken fern) and from unripe dates (tentative ident.). Dattelic acid is found in many foods, some of which are green vegetables, fruits, date, and blackcurrant. Dattelic acid is found in blackcurrant. Dattelic acid is isolated from Pteridium aquilinum (bracken fern) and from unripe dates (tentative ident.). 5-O-Caffeoylshikimic acid can be used in the study for NSCLC[1][2]. 5-O-Caffeoylshikimic acid can be used in the study for NSCLC[1][2].
Epicubenol
1alpha-4-Cadinen-1-ol is found in cloves. 1alpha-4-Cadinen-1-ol is a constituent of oil of cubeb pepper (Piper cubeba). Constituent of cubeb pepper (Piper cubeba) oil. Epicubenol is found in herbs and spices.
S-Methyl GSH
S-Methylglutathione is an S-substitued?glutathione and a stronger nucleophile than GSH[1]. S-Methylglutathione has inhibitory effect on glyoxalase 1[2].
5,7-Dihydroxy-3',4',5'-trimethoxyflavone
5,7-Dihydroxy-3,4,5-trimethoxyflavone is found in cereals and cereal products. 5,7-Dihydroxy-3,4,5-trimethoxyflavone is isolated from leaves of barley (Hordeum vulgare). Isolated from leaves of barley (Hordeum vulgare). 3,4,5-Trimethoxytricetin is found in barley and cereals and cereal products.
Tridecane
Tridecane appears as an oily straw yellow clear liquid with a hydrocarbon odor. Flash point 190-196 °F. Specific gravity 0.76. Boiling point 456 °F. Repeated or prolonged skin contact may irritate or redden skin, progressing to dermatitis. Exposure to high concentrations of vapor may result in headache and stupor. Tridecane is a straight chain alkane containing 13 carbon atoms. It forms a component of the essential oils isolated from plants such as Abelmoschus esculentus. It has a role as a plant metabolite and a volatile oil component. Tridecane is a natural product found in Dryopteris assimilis, Thyanta perditor, and other organisms with data available. Tridecane is an alkane hydrocarbon with the chemical formula CH3(CH2)11CH3. Tridecane is found in allspice and it is also isolated from lime oil. It is a light, combustible colourless liquid that is used in the manufacture of paraffin products, the paper processing industry, in jet fuel research and in the rubber industry; furthermore, tridecane is used as a solvent and distillation chaser. n-tridecane is also one of the major chemicals secreted by some insects as a defense against predators. Tridecane has 802 constitutional isomers A straight chain alkane containing 13 carbon atoms. It forms a component of the essential oils isolated from plants such as Abelmoschus esculentus. Isolated from lime oil Tridecane is a short chain aliphatic hydrocarbon containing 13 carbon atoms. Tridecane is an volatile oil component isolated from essential oil of Piper aduncum L. Tridecane is a stress compound released by the brown marmorated stink bugs stress compound[1][2]. Tridecane is a short chain aliphatic hydrocarbon containing 13 carbon atoms. Tridecane is an volatile oil component isolated from essential oil of Piper aduncum L. Tridecane is a stress compound released by the brown marmorated stink bugs stress compound[1][2].
Malonic semialdehyde
Malonic semialdehyde is formed in the alternative pathway of propionate metabolism and in the catabolism of beta-alanine. Studies done on these pathways in cultured cells from a patient with mitochondrial malonyl-CoA decarboxylase deficiency show that malonic semialdehyde is directly converted into acetyl-CoA in man. (PMID: 6418146) [HMDB]. Malonic semialdehyde is found in many foods, some of which are spinach, rocket salad (sspecies), pepper (c. pubescens), and bilberry. Malonic semialdehyde is formed in the alternative pathway of propionate metabolism and in the catabolism of beta-alanine. Studies done on these pathways in cultured cells from a patient with mitochondrial malonyl-CoA decarboxylase deficiency show that malonic semialdehyde is directly converted into acetyl-CoA in man. (PMID: 6418146).
Triphosphate
Triphosphate is a salt or ester containing three phosphate groups. It is the ionic form of triphosphoric acid, a condensed form of phosphoric acid. Triphosphate is an intermediate in the biosynthesis of folate, the metabolism of purine, the metabolism of porphyrin and chlorophyll, the metabolism of pyrimidine, and the metabolism of thiamine. It is a substrate for transforming protein p21/H-Ras-1, bis(5-adenosyl)-triphosphatase, ectonucleoside triphosphate diphosphohydrolase, DNA polymerase gamma subunit 1, DNA nucleotidylexotransferase, inosine triphosphate pyrophosphatase, cob(I)yrinic acid a,c-diamide adenosyltransferase (mitochondrial), thiamine-triphosphatase, DNA-directed RNA polymerase III 32 kDa polypeptide, and 6-pyruvoyl tetrahydrobiopterin synthase. Compounds such as ATP (adenosine triphosphate) are esters of triphosphoric acid. Polyphosphates are hydrolyzed into smaller units (orthophosphates) in the gut before absorption, which may induce metabolic acidosis. The acute toxicity of polyphosphonates is low as the lowest LD50 after oral administration is > 1,000 mg/kg body weight. Polyphosphates are moderately irritating to skin and mucous membrane because of their alkalinity. No mutagenic potential was observed when TTP was tested in a Salmonella/microsome assay (Ames test) and in a chromosomal aberration assay in vitro using a Chinese hamster fibroblast cell line (Ishidate et al. 1984). Tetrasodium pyrophosphate was not mutagenic in an in vitro assay using S. cerevisiae strains and S. typhimurium strains with and without the addition of mammalian metabolic activation preparations (IPCS 1982). Reproduction studies in three generations of rats on diets with 0.5\\% TTP were performed. TTP had no effects on fertility or litter size, or on growth or survival on offspring (Hodge 1964). Triphosphoric acid, also tripolyphosphoric acid, with formula H5P3O10, is a condensed form of phosphoric acid. In polyphosphoric acids, it is the next after pyrophosphoric acid, H4P2O7, also called diphosphoric acid. Compounds such as ATP (adenosine triphosphate) are esters of triphosphoric acid. [Wikipedia]
7,8-Dihydropteroic acid
In the mammalian host, dihydrofolate biosynthesis occurs via the reduction of folic acid, whereas in plasmodia (e.g. Plasmodium berghei, a malaria parasite) the biosynthesis of 7,8-dihydropteroate, an intermediate product in dihydrofolate synthesis, occurs via the enzymic catalysis of the reaction of 2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine pyrophosphate with p-aminobenzoate. Malaria parasites synthesize their folate cofactors de novo and the antimalarial action of sulfonamides is due to their inhibiting the plasmodial dihydropteroate synthesis. The enzymes 6-hydroxymethylpterin pyrophosphokinase (EC 2.7.6.3, HPPK) and dihydropteroate synthase (EC 2.5.1.15, DHPS) catalyze sequential steps in folate biosynthesis. They are present in microorganisms but absent in mammals and therefore are especially suitable targets for antimicrobials. Sulfa drugs (sulfonamides and sulfones) currently are used as antimicrobials targeting DHPS, although resistance to these drugs is increasing. An NADPH-coupled microplate photometric assay could be used for rapid screening of chemical libraries for novel inhibitors of folate biosynthesis as the first step in developing new antimicrobial drugs targeting the folate biosynthetic pathway; in the microplate, the product of the DHPS reaction, 7,8-dihydropteroic acid, is reduced to tetrahydropteroate by excess dihydrofolate reductase (DHFR) using the cofactor NADPH (PMID: 17134675, 4354403, 3546688). 7,8-dihydropteroic acid, also known as dihydropteroinsaeure or h2pte, belongs to pterins and derivatives class of compounds. Those are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. 7,8-dihydropteroic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 7,8-dihydropteroic acid can be synthesized from pteroic acid. 7,8-dihydropteroic acid can also be synthesized into 2-hydroxy-7,8-dihydropteroic acid. 7,8-dihydropteroic acid can be found in a number of food items such as rice, towel gourd, cauliflower, and silver linden, which makes 7,8-dihydropteroic acid a potential biomarker for the consumption of these food products. 7,8-dihydropteroic acid exists in all living species, ranging from bacteria to humans. In humans, 7,8-dihydropteroic acid is involved in the pterine biosynthesis.
Hydroxymethylbilane
Hydroxymethylbilane is a molecule involved in the metabolism of porphyrin. In the third step, it is generated by the enzyme porphobilinogen deaminase , and in the next step the enzyme uroporphyrinogen III synthase converts it into uroporphyrinogen III. -- Wikipedia [HMDB]. Hydroxymethylbilane is found in many foods, some of which are alpine sweetvetch, elliotts blueberry, chinese broccoli, and new zealand spinach. Hydroxymethylbilane is a molecule involved in the metabolism of porphyrin. In the third step, it is generated by the enzyme porphobilinogen deaminase , and in the next step the enzyme uroporphyrinogen III synthase converts it into uroporphyrinogen III. -- Wikipedia.
L-Glutamic gamma-semialdehyde
L-glutamic-gamma-semialdehyde, also known as 5-oxo-L-norvaline or glutamic acid gamma-semialdehyde, (L)-isomer, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. L-glutamic-gamma-semialdehyde is soluble (in water) and a moderately acidic compound (based on its pKa). L-glutamic-gamma-semialdehyde can be found in a number of food items such as rubus (blackberry, raspberry), jackfruit, loganberry, and plains prickly pear, which makes L-glutamic-gamma-semialdehyde a potential biomarker for the consumption of these food products. L-glutamic-gamma-semialdehyde exists in all living species, ranging from bacteria to humans. In humans, L-glutamic-gamma-semialdehyde is involved in the arginine and proline metabolism. L-glutamic-gamma-semialdehyde is also involved in several metabolic disorders, some of which include hyperornithinemia-hyperammonemia-homocitrullinuria [hhh-syndrome], prolidase deficiency (PD), arginine: glycine amidinotransferase deficiency (AGAT deficiency), and ornithine aminotransferase deficiency (OAT deficiency). Glutamic gamma-semialdehyde is the metabolic precursor for proline biosynthesis. The conversion from L-Glutamate, an ATP- and NADPH-dependent reaction, is catalyzed by the enzyme Delta-1-pyrroline-5-carboxylate synthetase (P5CS) (OMIM 138250). L-Glutamic-gamma-semialdehyde can also be converted to or be formed from the amino acids L-ornithine (EC 2.6.1.13) and L-proline (EC 1.5.99.8 and EC 1.5.1.2). It is also one of the few metabolites that can be a precursor to other metabolites of both the urea cycle and the citric acid cycle (BioCyc).
Sakebiose
3-O-alpha-D-Mannopyranosyl-D-galactose is found in fruits. 3-O-alpha-D-Mannopyranosyl-D-galactose is isolated from enzymic hydrolysate of peach gum. Isolated from enzymic hydrolysate of peach gum. 3-O-alpha-D-Mannopyranosyl-D-galactose is found in fruits.
Coformycin
An N-glycosyl in which (8R)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol is attached to ribofuranose via a beta-N(3)-glycosidic bond. compound The parent of the class of coformycins. D000970 - Antineoplastic Agents > D000903 - Antibiotics, Antineoplastic > D005573 - Formycins D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D004791 - Enzyme Inhibitors
Maltohexaose
Maltohexaose is a polysaccharide with 6 units of glucose and can be classified as a maltodextrin. Maltodextrin is a polysaccharide that is used as a food additive. It is produced from starch by partial hydrolysis and is usually found as a creamy-white hygroscopic spray-dried powder. Maltodextrin is easily digestible, being absorbed as rapidly as glucose, and might be either moderately sweet or almost flavourless. It is commonly used for the production of natural sodas and candy such as SweeTarts. Maltodextrin consists of D-glucose units connected in chains of variable length. The glucose units are primarily linked with α(1→4) glycosidic bonds. Maltodextrin is typically composed of a mixture of chains that vary from three to nineteen glucose units long. Maltodextrins are classified by DE (dextrose equivalent) and have a DE between 3 to 20. The higher the DE value, the shorter the glucose chains, and the higher the sweetness and solubility. Above DE 20, the European Unions CN code calls it glucose syrup, at DE 10 or lower the customs CN code nomenclature classifies maltodextrins as dextrins (Wikipedia). A 1,4-alpha-D-glucan reacts with H2O to produce maltohexaose. alpha-Amylase is responsible for catalyzing this reaction. Alpha-maltohexaose is a maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom. Maltohexaose is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose is a natural product found in Homo sapiens and Bos taurus with data available. Constituent of corn starch. Amylolysis production from starch. Maltooligosaccharide mixtures are important food additives (sweeteners, gelling agents and viscosity modifiers) A maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom. Maltohexaose is a natural saccharide, and can be produced from amylose, amylopectin and whole starch. Maltohexaose is a natural saccharide, and can be produced from amylose, amylopectin and whole starch.
Linoleoyl-CoA
Linoleoyl-CoA is the acyl-CoA of linoleic acid found in the human body. It binds to and results in decreased activity of glutathione S-transferase1. It has been proposed that inhibition of mitochondrial adenine nucleotide translocator by long-chain acyl-CoA underlies the mechanism associating obesity and type 2 diabetes. Unsaturated fatty acids play an important role in the prevention of human diseases such as diabetes, obesity, cancer, and neurodegeneration. Their oxidation in vivo by acyl-CoA dehydrogenases (ACADs) catalyze the first step of each cycle of mitochondrial fatty acid beta-oxidation. ACAD-9 had maximal activity with long-chain unsaturated acyl-CoAs as substrates (PMID: 17184976, 16020546).
Questiomycin A
Questiomycin A, also known as 2-aminophenoxazin-3-one (APO), is found in mushrooms such as Calocybe gambosa (St Georges mushroom). 2-Aminophenoxazin-3-one is a benzoxazinoid metabolite. It was found excreted in the feces of rats that were fed a rye bread-based diet which makes this compound a potential fecal biomarker of whole grain intake (PMID: 23113707).
Diethyl sulfide
Diethyl sulfide is found in alcoholic beverages. Diethyl sulfide is a food additive listed in the EAFUS food Additive Database (Jan 2001). Diethyl sulfide is found in various foods and brandies. Diethyl sulfide is a food flavour ingredient. Diethyl sulfide is a clear, flammable chemical compound with a pungent garlic-like odor. It has the chemical formula C4H10S. It is prepared by treating ethanol with concentrated sulfuric acid, partially neutralizing the new solution with sodium carbonate, then distilling the resulting sodium ethyl sulfate in a solution containing potassium sulfide Food additive listed in the EAFUS Food Additive Database (Jan 2001). Found in various foods and brandies. Food flavour ingredient
Enol-phenylpyruvate
Enol-phenylpyruvate is reversibly produced from keto-phenylpyruvate, a reaction catalyzed by phenylpyruvate tautomerase [EC:5.3.2.1]. Phenylpyruvate tautomerase, also known as macrophage migration inhibitory factor (glycosylation-inhibiting factor), is involved in the tyrosine and phenylalanine metabolism pathways. [HMDB]. Enol-phenylpyruvate is found in many foods, some of which are oil-seed camellia, white cabbage, epazote, and dandelion. Enol-phenylpyruvate is reversibly produced from keto-phenylpyruvate, a reaction catalyzed by phenylpyruvate tautomerase [EC:5.3.2.1]. Phenylpyruvate tautomerase, also known as macrophage migration inhibitory factor (glycosylation-inhibiting factor), is involved in the tyrosine and phenylalanine metabolism pathways. Enol-phenylpyruvate has been found to be a microbial metabolite.
5-Acetamidovalerate
5-Acetamidovalerate is involved in the lysine degradation III pathway. It can be generated from the enzymatic reduction of 5-aminopentanoate or enzymatic oxidation of 2-keto-6-acetamidocaproate. Experiment using DL-{4,5-3H}lysine showed 5-acetamidovalerate as the major product. If radiolabeled N6-acetyl-L-lysine was used with added α-ketoglutarate, and pyridoxal phosphate, radiolabeled 2-keto-6-acetamidocaproate was produced. α-Ketoglutarate was preferred over pyruvate, and there was little or no dependence on pyridoxal phosphate. If thiamine pyrophosphate and NAD were added to a similar reaction, virtually all of the label was in 5-acetamidovalerate. If labeled 5-acetamidovalerate was used, labeled 5-aminovalerate (5-aminopentanoate) was identified. In addition, whole cell cultures of R. leguminicola incubated with labeled 5-acetamidovalerate accumulated radiolabeled glutarate. Whole cell cultures incubated with radiolabeled glutarate produced a mixture of tricarboxylic acid cycle acids and other carboxylic acids. 5-Acetamidovalerate is involved in the lysine degradation III pathway. It can be generated from the enzymatic reduction of 5-aminopentanoate or enzymatic oxidation of 2-keto-6-acetamidocaproate.
20-Hydroxy-leukotriene E4
20-Hydroxy-leukotriene E4 is a metabolite that can originate from the lipid oxidation of leukotriene E4 (LTE4). LTE4 is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4 activates contractile and inflammatory processes via specific interactions with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent and are able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis through receptor-mediated G-protein linked signaling pathways.
5-Methylthioribose 1-phosphate
5-Methylthioribose 1-phosphate belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. 5-Methylthioribose 1-phosphate is an intermediate in methionine biosynthesis. It is converted from 5-deoxy-5-methylthioadenosine by 5-deoxy-5-methylthioadenosine phosphorylase. Then it is converted to methionine (PMID: 2153115). In the methionine salvage pathway, 5-methylthioribose 1-phosphate isomerase (M1Pi) catalyzes the conversion of 5-methylthioribose 1-phosphate (MTR-1-P) into 5-methylthioribulose 1-phosphate (MTRu-1-P). 5-Methylthioribose 1-phosphate is an intermediate in methionine biosynthesis. It is converted from 5-Deoxy-5-methylthioadenosine by 5-Deoxy-5-methylthioadenosine phosphorylase. Then it is converted to methionine (PMID 2153115). In the methionine salvage pathway 5-methylthioribose 1-phosphate isomerase (M1Pi) catalyzes the conversion of 5-methylthioribose 1-phosphate (MTR-1-P) to 5-methylthioribulose 1-phosphate (MTRu-1-P) [HMDB]
4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol
4-[2,2-Bithiophen-5-yl]-3-butyn-1-ol is found in herbs and spices. 4-[2,2-Bithiophen-5-yl]-3-butyn-1-ol is a constituent of the roots of Tagetes minuta (Mexican marigold), Tagetes species Constituent of the roots of Tagetes minuta (Mexican marigold), Tagetes subspecies 4-[2,2-Bithiophen-5-yl]-3-butyn-1-ol is found in herbs and spices.
(13E)-11a-Hydroxy-9,15-dioxoprost-13-enoic acid
(13E)-11a-Hydroxy-9,15-dioxoprost-13-enoic acid is a substrate for Carbonyl reductase 1.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. (13E)-11a-Hydroxy-9,15-dioxoprost-13-enoic acid is a substrate for Carbonyl reductase 1.
Magnoline
Zymosterol intermediate 2
Zymosterol, also known as 5alpha-cholesta-8,24-dien-3beta-ol or delta8,24-cholestadien-3beta-ol, belongs to cholesterols and derivatives class of compounds. Those are compounds containing a 3-hydroxylated cholestane core. Thus, zymosterol is considered to be a sterol lipid molecule. Zymosterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Zymosterol can be synthesized from 5alpha-cholestane. Zymosterol is also a parent compound for other transformation products, including but not limited to, 4beta-methylzymosterol-4alpha-carboxylic acid, 3-dehydro-4-methylzymosterol, and zymosterol intermediate 1b. Zymosterol can be found in a number of food items such as squashberry, hard wheat, salmonberry, and loquat, which makes zymosterol a potential biomarker for the consumption of these food products. Zymosterol exists in all eukaryotes, ranging from yeast to humans. In humans, zymosterol is involved in several metabolic pathways, some of which include zoledronate action pathway, alendronate action pathway, pravastatin action pathway, and atorvastatin action pathway. Zymosterol is also involved in several metabolic disorders, some of which include cholesteryl ester storage disease, lysosomal acid lipase deficiency (wolman disease), smith-lemli-opitz syndrome (SLOS), and chondrodysplasia punctata II, X linked dominant (CDPX2). Zymosterol is an intermediate in cholesterol biosynthesis. Disregarding some intermediate compounds (e.g. 4-4-dimethylzymosterol) lanosterol can be considered a precursor of zymosterol in the cholesterol synthesis pathway. The conversion of zymosterol into cholesterol happens in the endoplasmic reticulum. Zymosterol accumulates quickly in the plasma membrane coming from the cytosol. The movement of zymosterol across the cytosol is more than twice as fast as the movement of cholesterol itself . Zymosterol is the precursor of cholesterol and is found in the plasma membrane. zymosterol circulates within the cells. The structural features of zymosterol provided optimal substrate acceptability. In human fibroblasts, zymosterol is converted to cholesterol solely in the rough ER. Little or no zymosterol or cholesterol accumulates in the rough ER in vivo. Newly synthesized zymosterol moves to the plasma membrane without a detectable lag and with a half-time of 9 min, about twice as fast as cholesterol. The pool of radiolabeled zymosterol in the plasma membrane turns over rapidly, faster than does intracellular cholesterol. Thus, plasma membrane zymosterol is not stagnant. [3H]Zymosterol pulsed into intact cells is initially found in the plasma membrane. (PMID: 1939176). COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
27-Deoxy-5b-cyprinol
27-Deoxy-5b-cyprinol is an intermediate in Bile acid synthesis pathway, in a sequence of reactions catalyzed by sterol 27-hydroxylase (CYP27) in the oxidation of 5 beta-cholestane-3 alpha,7 alpha,12 alpha,27-tetrol into 3 alpha,7 alpha,12 alpha-trihydroxy-5 beta-cholestanoic acid (PMID: 8496170). 5 beta-cholestane-3 alpha,7 alpha,12 alpha,25-tetrol 3-glucuronide, a metabolite of 27-Deoxy-5b-cyprinol, is the major bile alcohol component in serum from cerebrotendinous xanthomatosis patients (PMID: 7920441). 27-Deoxy-5b-cyprinol is an intermediate in Bile acid synthesis pathway, in a sequence of reactions catalyzed by sterol 27-hydroxylase (CYP27) in the oxidation of 5 beta-cholestane-3 alpha,7 alpha,12 alpha,27-tetrol into 3 alpha,7 alpha,12 alpha-trihydroxy-5 beta-cholestanoic acid (PMID: 8496170).
Leucodopachrome
Leucodopachrome is an indolic intermediate in the melanogenesis pathway, the non-enzymatically product of dopaquinone through cyclization in a reaction whose operation is determined by a pH greater than 4 (melanin synthesis in human pigment cell lysates is maximal at pH 6.8). Leucodopachrome participates in redox exchange with dopaquinone to give the eumelanin precursor dopachrome plus dopa. Dopaquinone (the quinone intermediate resulting from tyrosinase-mediated oxidation of tyrosine, monophenol dihydroxyphenylalanine:oxygen oxidoreductase, EC 1.14.18.1) could be a toxic metabolite in melanin biosynthesis. (PMID: 6807981, 1445949, 413870, 11461115, 11171088, 12755639) [HMDB]. Leucodopachrome is found in many foods, some of which are chives, saffron, leek, and red beetroot. Leucodopachrome is an indolic intermediate in the melanogenesis pathway, the non-enzymatic product of dopaquinone through cyclization in a reaction whose operation is determined by a pH greater than 4 (melanin synthesis in human pigment cell lysates is maximal at pH 6.8). Leucodopachrome participates in redox exchange with dopaquinone to give the eumelanin precursor dopachrome plus DOPA. Dopaquinone (the quinone intermediate resulting from tyrosinase-mediated oxidation of tyrosine, monophenol dihydroxyphenylalanine:oxygen oxidoreductase, EC 1.14.18.1) could be a toxic metabolite in melanin biosynthesis (PMID: 6807981, 1445949, 413870, 11461115, 11171088, 12755639).
5-Hydroxykynurenamine
5-Hydroxykynurenamine is an intermediate in the tryptophan metabolic pathway [Kegg: C05638]. It is generated from 5-hydroxykynurenine via the enzyme DOPA decarboxylase. [HMDB] 5-Hydroxykynurenamine is an intermediate in the tryptophan metabolic pathway [Kegg: C05638]. It is generated from 5-hydroxykynurenine via the enzyme DOPA decarboxylase.
3-Methyldioxyindole
3-Methyldioxyindole is a metabolite of aldehyde dehydrogenase (NAD+) (K00128)(EC 1.2.1.3) formed during 3-methylindole metabolism (PMID: 88251990). It is the major urinary metabolite of 3-methylindole. (PMID: 2519781). It is thought that 3-Methyldioxyindole is an in vivo oxidation product of 3-methylindole which is a metabolic product of tryptophan, produced by bacteria in the colon (PMID: 2796599). 3-Methyldioxyindole is a metabolite of aldehyde dehydrogenase (NAD+) (K00128)(EC 1.2.1.3) formed during 3-methylindole metabolism (PMID: 88251990). It is the major urinary metabolite of 3-methylindole. (PMID: 2519781).
Leukoefdin
Flavan-3,3',4,4',5,5',7-heptol is a flavanol that is 3,4-dihydro-2H-chromene which is substituted at positions 3, 4, 5, and 7 by hydroxy groups, and at position 2 by a 3,4,5-trihydroxyphenyl group. It is a hydroxyflavan, a member of catechols, a glycol, a member of resorcinols, a secondary alcohol and a polyphenol. Leucodelphinidin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=491-52-1 (retrieved 2024-07-12) (CAS RN: 491-52-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
Biotinyl-5'-AMP
5-biotinyl-AMP (B-AMP) is the active form of biotin in mammals. In human cells, biotin is essential to maintain metabolic homeostasis and as regulator of gene expression. The vitamin biotin plays an essential role in gluconeogenesis, fatty acid synthesis, and carbohydrate metabolism because of its role as cofactor of five carboxylases; pyruvate carboxylase (PC), propionyl-CoA carboxylase (PCC), methylcrotonyl-CoA carboxylase, and two forms of acetyl-CoA carboxylase (ACC-1 and ACC-2). Carboxylase biotinylation is catalyzed by the enzyme holocarboxylase synthetase (HCS) through a reaction that involves the transformation of biotin into B-AMP and its subsequent attachment to a specific lysine residue in the carboxylases. B-AMP is also required to activate a signal transduction cascade that includes a soluble guanylate cyclase (sGC) and cGMP-dependent protein kinase (PKG). The regulatory role of biotin in the biotin cycle seems to be limited to the expression of proteins involved in the transport and utilization of exogenous vitamin while having no effect on biotinidase mRNA levels, enzyme responsible for biotin recycling during carboxylase turnover. Multiple carboxylase deficiency (MCD) is a life-threatening disease characterized by the lack of carboxylase activities because of deficiency of HCS activity. (PMID: 15905112, 11959985). 5-biotinyl-AMP (B-AMP) is the active form of biotin in mammals. In human cells, biotin is essential to maintain metabolic homeostasis and as regulator of gene expression. The vitamin biotin plays an essential role in gluconeogenesis, fatty acid synthesis, and carbohydrate metabolism because of its role as cofactor of five carboxylases; pyruvate carboxylase (PC), propionyl-CoA carboxylase (PCC), methylcrotonyl-CoA carboxylase, and two forms of acetyl-CoA carboxylase (ACC-1 and ACC-2).
N4-Acetylaminobutanal
N4-Acetylaminobutanal is an intermediate of the urea cycle and metabolism of amino groups, the product of the enzyme monoamine oxidase A [EC:1.4.3.4] and the substrate of the enzyme aldehyde dehydrogenase 2 family (mitochondrial) [EC:1.2.1.3]. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
L-4-Hydroxyglutamate semialdehyde
L-4-Hydroxyglutamate semialdehyde is an intermediate in Arginine and proline metabolism. L-4-Hydroxyglutamate semialdehyde is the 4th to last step in the synthesis of Glyoxylate and is converted from L-erythro-4-Hydroxyglutamate via the enzyme 1-pyrroline-5-carboxylate dehydrogenase (EC 1.5.1.12). It is then converted to L-1-Pyrroline-3-hydroxy-5-carboxylate via enzymtic reaction. [HMDB] L-4-Hydroxyglutamate semialdehyde is an intermediate in Arginine and proline metabolism. L-4-Hydroxyglutamate semialdehyde is the 4th to last step in the synthesis of Glyoxylate and is converted from L-erythro-4-Hydroxyglutamate via the enzyme 1-pyrroline-5-carboxylate dehydrogenase (EC 1.5.1.12). It is then converted to L-1-Pyrroline-3-hydroxy-5-carboxylate via enzymtic reaction.
Fluoroacetic acid
D010575 - Pesticides > D012378 - Rodenticides D016573 - Agrochemicals
HexNAc-(Hex)3
(+)-1(10),4-Cadinadiene
Constituent of the essential oils of ylang-ylang, citronella, cubebs, and sweetflag. (+)-1(10),4-Cadinadiene is found in many foods, some of which are common pea, asparagus, sweet potato, and dill. (+)-1(10),4-Cadinadiene is found in allspice. (+)-1(10),4-Cadinadiene is a constituent of the essential oils of ylang-ylang, citronella, cubebs, and sweetflag
Flavomycin
D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D001455 - Bambermycins C254 - Anti-Infective Agent > C258 - Antibiotic
Pradimicin A
A member of the class of pradimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557). D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D044966 - Anti-Retroviral Agents D000890 - Anti-Infective Agents > D000935 - Antifungal Agents
Calcitonin
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D000077264 - Calcium-Regulating Hormones and Agents D050071 - Bone Density Conservation Agents
Thiamylal
Thiamylal is only found in individuals that have used or taken this drug. It is a barbiturate that is administered intravenously for the production of complete anesthesia of short duration, for the induction of general anesthesia, or for inducing a hypnotic state. (From Martindale, The Extra Pharmacopoeia, 30th ed, p919)Thiamylal binds at a distinct binding site associated with a Cl- ionopore at the GABAA receptor, increasing the duration of time for which the Cl- ionopore is open. The post-synaptic inhibitory effect of GABA in the thalamus is, therefore, prolonged. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C67084 - Barbiturate D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent
Quinupristin
Quinupristin/dalfopristin is a combination of two antibiotics used to treat infections by staphylococci and by vancomycin-resistant Enterococcus faecium. Dalfopristin inhibits the early phase of protein synthesis in the bacterial ribosome and quinupristin inhibits the late phase of protein synthesis. The combination of the two components acts synergistically and is more effective in vitro than each component alone. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D025361 - Streptogramins Quinupristin is a streptogramin antibiotic. Quinupristin blocks peptide bond synthesis to prevent the extension of polypeptide chains and promote the detachment of incomplete protein chains in the bacterial ribosomal subunits[1] [2].
Cefpodoxime
Cefpodoxime is an oral third generation cephalosporin antibiotic. It is active against most Gram positive and Gram negative bacteria. It is commonly used to treat acute otitis media, pharyngitis, and sinusitis. Cefpodoxime proxetil is a prodrug which is absorbed and de-esterified by the intestinal mucosa to Cefpodoxime. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DD - Third-generation cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic
Ceftibuten
Ceftibuten is only found in individuals that have used or taken this drug. It is a third-generation cephalosporin antibiotic. It is an orally-administered agent. Cefalexin is used to treat acute bacterial exacerbations of chronic bronchitis (ABECB), acute bacterial otitis media, pharyngitis, and tonsilitis.Ceftibuten exerts its bactericidal action by binding to essential target proteins of the bacterial cell wall. This binding leads to inhibition of cell-wall synthesis. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DD - Third-generation cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic
Sarmentosin
Sarmentosin is found in fruits. Sarmentosin is isolated from Ribes nigrum (blackcurrant
Dipropyl disulfide
Dipropyl disulfide, also known as 1,1-dithiodipropane or 4,5-dithiaoctane, belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R where R and R are both alkyl groups. Dipropyl disulfide is possibly neutral. Dipropyl disulfide is a burnt, earthy, and green tasting compound. Dipropyl disulfide has been detected, but not quantified, in several different foods, such as chives, cabbages, garden onions, nuts, and brassicas. Constituent of garlic, onion and other Allium subspecies Also present in raw cabbage, roast beef and roasted peanuts. Flavouring agent. Dipropyl disulfide is found in many foods, some of which are garden onion, onion-family vegetables, brassicas, and allium (onion).
Frutinone A
D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065609 - Cytochrome P-450 CYP1A2 Inhibitors
Arbusculin A
A sesquiterpene lactone isolated from Saussureae Radix and has been shown to exhibit inhibitory activity against melanogenesis.
Inulicin
Britannilactone 1-O-acetate is a natural product found in Pentanema britannicum and Inula japonica with data available. Inulicin (1-O-Acetylbritannilactone) is an active compound that inhibits VEGF-mediated activation of Src and FAK. Inulicin (1-O-Acetylbritannilactone) inhibits LPS-induced PGE2 production and COX-2 expression, and NF-κB activation and translocation. Inulicin (1-O-Acetylbritannilactone) is an active compound that inhibits VEGF-mediated activation of Src and FAK. Inulicin (1-O-Acetylbritannilactone) inhibits LPS-induced PGE2 production and COX-2 expression, and NF-κB activation and translocation.
3-Epinobilin
Isolated from Anthemis nobilis (Roman chamomile) flowers. 3-Epinobilin is found in roman camomile and herbs and spices. Nobilin is found in herbs and spices. Nobilin is a constituent of Anthemis nobilis (Roman chamomile).
alpha-Irone
D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids alpha-Irone is a flavouring ingredien Flavouring ingredient
3,3',4',7-Tetrahydroxyflavan
Quebrachocatechin, of undetd. stereochem., isolated from Quebracho in 1934. Quebrachocatechol is isolated from quebrach
trichodermin
A tetracyclic spiroepoxide which acts as an antifungal and protein synthesis inhibitor. D009676 - Noxae > D011042 - Poisons > D014255 - Trichothecenes D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins
Cirsiliol
Cirsiliol, also known as 3,4,5-trihydroxy-6,7-dimethoxyflavone or 6,7-dimethoxy-5,3,4-trihydroxyflavone, is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, cirsiliol is considered to be a flavonoid lipid molecule. Cirsiliol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cirsiliol can be found in common sage and lemon verbena, which makes cirsiliol a potential biomarker for the consumption of these food products. Cirsiliol is a potent and selective 5-lipoxygenase inhibitor and a competitive low affinity benzodiazepine receptor ligand. Cirsiliol is a potent and selective 5-lipoxygenase inhibitor and a competitive low affinity benzodiazepine receptor ligand. Cirsiliol is a potent and selective 5-lipoxygenase inhibitor and a competitive low affinity benzodiazepine receptor ligand.
(-)-Aspidospermine
(-)-Aspidospermine is an alkaloid from Aspidosperma quebracho-blanco (quebracho
Gartanin
Gartanin is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 8 and prenyl groups at positions 2 and 4. It has a role as an antineoplastic agent and a plant metabolite. It is a member of xanthones and a polyphenol. Gartanin is a natural product found in Morus insignis, Pentadesma butyracea, and other organisms with data available. A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 8 and prenyl groups at positions 2 and 4. Constituent of the fruits of Garcinia mangostana (mangosteen). Gartanin is found in fruits and purple mangosteen. Gartanin is found in fruits. Gartanin is a constituent of the fruits of Garcinia mangostana (mangosteen) Gartanin is a natural xanthone of mangosteen, with antioxidant, anti-inflammatory, antifungal, neuroprotective and antineoplastic properties. Gartanin induces cell cycle arrest and autophagy and suppresses migration in human glioma cells[1][2]. Gartanin is a natural xanthone of mangosteen, with antioxidant, anti-inflammatory, antifungal, neuroprotective and antineoplastic properties. Gartanin induces cell cycle arrest and autophagy and suppresses migration in human glioma cells[1][2].
Hypolaetin
A pentahydroxyflavone that consists of luteolin substituted by an additional hydroxy group at position 8.
Swertiaperennin
2-O-methylswertianin is a member of the class of xanthones that is swertianin in which the hydroxy group at position 2 has been replaced by a methoxy group. It has a role as a plant metabolite. It is a member of xanthones, an aromatic ether and a polyphenol. It is functionally related to a swertianin. 1,8-Dihydroxy-2,6-dimethoxy-9H-xanthen-9-one is a natural product found in Gentiana orbicularis, Swertia japonica, and other organisms with data available. A member of the class of xanthones that is swertianin in which the hydroxy group at position 2 has been replaced by a methoxy group.
Norswertianin
Norswertianin is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 2, 6 and 8. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol. Norswertianin is a natural product found in Swertia japonica, Swertia ciliata, and other organisms with data available. A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 2, 6 and 8.
Pachypodol
Pachypodol is a trimethoxyflavone that is quercetin in which the hydroxy groups at position 3, 7 and 3 are replaced by methoxy groups. It has been isolated from Combretum quadrangulare and Euodia elleryana. It has a role as a plant metabolite and an antiemetic. It is a dihydroxyflavone and a trimethoxyflavone. It is functionally related to a quercetin. Pachypodol is a natural product found in Larrea cuneifolia, Macaranga triloba, and other organisms with data available. A trimethoxyflavone that is quercetin in which the hydroxy groups at position 3, 7 and 3 are replaced by methoxy groups. It has been isolated from Combretum quadrangulare and Euodia elleryana. Pachypodol exerts antioxidant and cytoprotective effects in HepG2 cells[1].Pachypodol inhibits the growth of CaCo 2 colon cancer cell line in vitro(IC50 = 185.6 mM)[2]. Pachypodol exerts antioxidant and cytoprotective effects in HepG2 cells[1].Pachypodol inhibits the growth of CaCo 2 colon cancer cell line in vitro(IC50 = 185.6 mM)[2].
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one
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.
Pseudohypericin
Pseudohypericin is an ortho- and peri-fused polycyclic arene. Pseudohypericin is a natural product found in Hypericum bithynicum, Hypericum linarioides, and other organisms with data available. D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D004791 - Enzyme Inhibitors
Tectoquinone
CONFIDENCE standard compound; INTERNAL_ID 1128; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9354; ORIGINAL_PRECURSOR_SCAN_NO 9353 CONFIDENCE standard compound; INTERNAL_ID 1128; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9397; ORIGINAL_PRECURSOR_SCAN_NO 9396 CONFIDENCE standard compound; INTERNAL_ID 1128; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9371; ORIGINAL_PRECURSOR_SCAN_NO 9370 CONFIDENCE standard compound; INTERNAL_ID 1128; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9424; ORIGINAL_PRECURSOR_SCAN_NO 9423 CONFIDENCE standard compound; INTERNAL_ID 1128; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9336; ORIGINAL_PRECURSOR_SCAN_NO 9335 CONFIDENCE standard compound; INTERNAL_ID 1128; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9398; ORIGINAL_PRECURSOR_SCAN_NO 9396 Tectoquinone (2-Methylanthraquinone) is a SARSCoV-2 main protease inhibitor against COVID-19. Tectoquinone exhibits strong mosquito larvicidal activity with the LC50 values of 3.3 and 5.4 μg/ml against A. aegypti and A. albopictus in 24 h, respectively[1][2]. Tectoquinone (2-Methylanthraquinone) is a SARSCoV-2 main protease inhibitor against COVID-19. Tectoquinone exhibits strong mosquito larvicidal activity with the LC50 values of 3.3 and 5.4 μg/ml against A. aegypti and A. albopictus in 24 h, respectively[1][2].
Glyceollin II
Phytoalexin from Glycine max (soybean). Glyceollin II is found in soy bean, fats and oils, and pulses. Glyceollin II is found in fats and oils. Phytoalexin from Glycine max (soybean).
Eucommin A
piceol
INTERNAL_ID 214; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3089; ORIGINAL_PRECURSOR_SCAN_NO 3087 CONFIDENCE standard compound; INTERNAL_ID 214; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3087; ORIGINAL_PRECURSOR_SCAN_NO 3084 CONFIDENCE standard compound; INTERNAL_ID 214; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3098; ORIGINAL_PRECURSOR_SCAN_NO 3095 CONFIDENCE standard compound; INTERNAL_ID 214; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3092; ORIGINAL_PRECURSOR_SCAN_NO 3090 CONFIDENCE standard compound; INTERNAL_ID 214; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3089; ORIGINAL_PRECURSOR_SCAN_NO 3087 CONFIDENCE standard compound; INTERNAL_ID 214; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3095; ORIGINAL_PRECURSOR_SCAN_NO 3093 INTERNAL_ID 214; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3092; ORIGINAL_PRECURSOR_SCAN_NO 3090 CONFIDENCE standard compound; INTERNAL_ID 214; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3160; ORIGINAL_PRECURSOR_SCAN_NO 3158 4-Hydroxyacetophenone (P-hydroxyacetophenone) is a key hepatoprotective and choleretic compound in Artemisia capillaris and A. morrisonensis, also has an anti-hepatitis B virus effect and anti-inflammatory effect[1]. 4-Hydroxyacetophenone (P-hydroxyacetophenone) is a key hepatoprotective and choleretic compound in Artemisia capillaris and A. morrisonensis, also has an anti-hepatitis B virus effect and anti-inflammatory effect[1].
Caulophylline
N-Methylcytisine (Caulophylline), a tricyclic quinolizidine alkaloid, exerts hypoglycaemic, analgesic and anti-inflammatory activities. N-methylcytisine is a selective ligand of nicotinic receptors of acetylcholine in the central nervous system and has a high affinity (Kd = 50 nM) to nicotinic acetylcholine receptors (nAChR) from squid optical ganglia[1][2]. N-Methylcytisine (Caulophylline), a tricyclic quinolizidine alkaloid, exerts hypoglycaemic, analgesic and anti-inflammatory activities. N-methylcytisine is a selective ligand of nicotinic receptors of acetylcholine in the central nervous system and has a high affinity (Kd = 50 nM) to nicotinic acetylcholine receptors (nAChR) from squid optical ganglia[1][2]. N-Methylcytisine (Caulophylline), a tricyclic quinolizidine alkaloid, exerts hypoglycaemic, analgesic and anti-inflammatory activities. N-methylcytisine is a selective ligand of nicotinic receptors of acetylcholine in the central nervous system and has a high affinity (Kd = 50 nM) to nicotinic acetylcholine receptors (nAChR) from squid optical ganglia[1][2].
Belladonnine
A - Alimentary tract and metabolism > A03 - Drugs for functional gastrointestinal disorders > A03B - Belladonna and derivatives, plain > A03BA - Belladonna alkaloids, tertiary amines
2-Nitrofluorene
D004785 - Environmental Pollutants > D000393 - Air Pollutants D009676 - Noxae > D009153 - Mutagens
Cefpirome
Cefpirome is a fourth-generation cephalosporin. Trade names include Cefrom, Keiten, Broact, Cefir. Cefpirome is considered highly active against Gram-negative bacteria, including Pseudomonas aeruginosa, and Gram-positive bacteria. It is marketed under the brand name of CEFROM by sanofi aventis group india. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DE - Fourth-generation cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic Same as: D07649
MK 571
D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D020024 - Leukotriene Antagonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents
N-Acetyl-leukotriene E4
N acetyl LTE4 is a minor metabolite of Leukotriene E4 in normal human subjects. (PMID: 2174886) [HMDB] N acetyl LTE4 is a minor metabolite of Leukotriene E4 in normal human subjects. (PMID: 2174886).
Sultopride
D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AL - Benzamides C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent Same as: D08549
R-Soterenol
C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C319 - Bronchodilator
asukamycin
A polyketide that is a member of the manumycin family of antibiotics and exhibits strong antibacterial, antifungal, and antineoplastic activities. Isolated from from the actinomycete bacterium Streptomyces nodosus subsp. asukaensis.
Quercetin 7-glucoside
Quercetin 7-glucoside, also known as quercimeritrin, is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Quercetin 7-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 7-glucoside can be found in a number of food items such as roman camomile, okra, dandelion, and cottonseed, which makes quercetin 7-glucoside a potential biomarker for the consumption of these food products. Quercimeritrin, isolated from the leaves of Ixeridium dentatum, exhibits significant amylase activity[1]. Quercimeritrin, isolated from the leaves of Ixeridium dentatum, exhibits significant amylase activity[1].
Potassium sulfate (K2SO4)
Flavouring agent and enhancer Same as: D01726
I-123 BMIPP
C1446 - Radiopharmaceutical Compound > C2124 - Radioconjugate Same as: D06608
Prostaglandin D3
Prostaglandin D3 (PGD3) is a prostanoid that has been identified as an inhibitor of human platelet aggregation and as a modulator of autonomic nerve transmission. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (20:3n-6), arachidonic (20:4n-6), and eicosapentaenoic (20:5n-3) acids, through the action of cyclooxygenases-1 and -2 (COX-1 and COX-2). The reaction product of COX is the unstable endoperoxide prostaglandin H (PGH) that is further transformed into the individual prostanoids by a series of specific prostanoid synthases. Prostanoids are local-acting mediators formed and inactivated within the same or neighbouring cells prior to their release into circulation as inactive metabolites (15-keto- and 13,14-dihydroketo metabolites). Non-enzymatic peroxidation of arachidonic acid and other fatty acids in vivo can result in prostaglandin-like substances isomeric to the COX-derived prostaglandins that are termed isoprostanes. Prostanoids take part in many physiological and pathophysiological processes in practically every organ, tissue and cell, including the vascular, renal, gastrointestinal and reproductive systems. Their activities are mediated through prostanoid-specific receptors and intracellular signalling pathways, whilst their biosynthesis and action are blocked by nonsteroidal antiinflammatory drugs (NSAID). Isoprostanes are considered to be reliable markers of oxidant stress status and have been linked to inflammation, ischaemia-reperfusion, diabetes, cardiovascular disease, reproductive disorders and diabetes. (PMID: 16986207, 6252026, 6952267, 4019112, 6945633Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways. Prostaglandin D3 (PGD3) is a prostanoid that has been identified as an inhibitor of human platelet aggregation and as a modulator of autonomic nerve transmission. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (20:3n-6), arachidonic (20:4n-6), and eicosapentaenoic (20:5n-3) acids, through the action of cyclooxygenases-1 and -2 (COX-1 and COX-2). The reaction product of COX is the unstable endoperoxide prostaglandin H (PGH) that is further transformed into the individual prostanoids by a series of specific prostanoid synthases. Prostanoids are local-acting mediators formed and inactivated within the same or neighbouring cells prior to their release into circulation as inactive metabolites (15-keto- and 13,14-dihydroketo metabolites). Non-enzymatic peroxidation of arachidonic acid and other fatty acids in vivo can result in prostaglandin-like substances isomeric to the COX-derived prostaglandins that are termed isoprostanes. Prostanoids take part in many physiological and pathophysiological processes in practically every organ, tissue and cell, including the vascular, renal, gastrointestinal and reproductive systems. Their activities are mediated through prostanoid-specific receptors and intracellular signalling pathways, whilst their biosynthesis and action are blocked by nonsteroidal antiinflammatory drugs (NSAID). Isoprostanes are considered to be reliable markers of oxidant stress status and have been linked to inflammation, ischaemia-reperfusion, diabetes, cardiovascular disease, reproductive disorders and diabetes. (PMID: 16986207, 6252026, 6952267, 4019112, 6945633
ST 21:3;O3
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D011372 - Progestins 11beta-Hydroxyprogesterone is a potent inhibitors of 11β-Hydroxysteroid dehydrogenase; also activates human mineralocorticoid receptor in COS-7 cells with an ED50 of 10 nM.
Moxestrol
G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CB - Synthetic estrogens, plain D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones ATC code: G03CB04
S-(Formylmethyl)glutathione
This compound belongs to the family of Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
S-(2-Hydroxyethyl)glutathione
S-(2-Hydroxyethyl)glutathione is also known as S-(2-Hydroxyethyl)GSH. S-(2-Hydroxyethyl)glutathione is considered to be slightly soluble (in water) and acidic
Gardenin B
Gardenin b, also known as demethyltangeretin or 5-hydroxy-4,6,7,8-tetramethoxyflavone, is a member of the class of compounds known as 8-o-methylated flavonoids. 8-o-methylated flavonoids are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, gardenin b is considered to be a flavonoid lipid molecule. Gardenin b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Gardenin b can be found in mandarin orange (clementine, tangerine), peppermint, sweet basil, and winter savory, which makes gardenin b a potential biomarker for the consumption of these food products. Gardenin B is a flavonoid isolated from Gardenia jasminoides. Gardenin B induces cell death in human leukemia cells involves multiple caspases[1]. Gardenin B is a flavonoid isolated from Gardenia jasminoides. Gardenin B induces cell death in human leukemia cells involves multiple caspases[1].
pederin
A polyketide and carboxamide produced by a (Pseudomonas) bacterial endosymbiont of certain rove beetles (genus Paederus). Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent.
Campestanol
Campestanol is plant stanol. It can decrease the circulating LDL-cholesterol level by reducing intestinal cholesterol absorption. (PMID 8143759). Constituent of coffee and of pot marigold (Calendula officinalis)
beta-Phenylalanoyl baccatin III
A taxane diterpenoid that is 3-N-debenzoyltaxol which is lacking the 2-hydroxy group.
6-Thiourate
This compound belongs to the family of Purines and Purine Derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.
Vanillylamine
Vanillylamine is prepared by reacting vanillin with hydroxylamine or the salts thereof in the presence of an organic salt, which may optionally be produced in situ, wherein the reaction is carried out in an inorganic or organic acid as diluent, and subsequently hydrogenating the resulting vanillyloxime with hydrogen in the presence of a suitable catalyst and an organic and/or inorganic acid.It inhibits microsomal enzyme function; RN given refers to parent cpd. Vanillylamine is a component of capsaicin.In Pseudomonas fluorescens B56 under growing conditions, the cells metabolized vanillylamine to vanillin, and vanillin to vanillic acid and a small amount of vanillyl alcohol. Under non-growing conditions, the cells produced vanillin, vanillic acid and protocatechuic acid from vanillylamine, and vanillic acid supplied to the medium was converted to protocatechuic acid. It is thus suggested that vanillylamine is metabolized to vanillic acid through vanillin by Pseudomonas fluorescens B56 in a rich medium, however, in a starving medium, the bacterial strain further metabolizes vanillic acid to protocatechuic acid. The vanillylamine metabolic activity was slowly induced by the substrate. Vanillylamine is prepared by reacting vanillin with hydroxylamine or the salts thereof in the presence of an organic salt, which may optionally be produced in situ, wherein the reaction is carried out in an inorganic or organic acid as diluent, and subsequently hydrogenating the resulting vanillyloxime with hydrogen in the presence of a suitable catalyst and an organic and/or inorganic acid.It inhibits microsomal enzyme function; RN given refers to parent cpd Vanillylamine is an aralkylamino compound. It is functionally related to a vanillyl alcohol. It is a conjugate base of a vanillylamine(1+). Vanillylamine is a natural product found in Capsicum annuum with data available. Vanillylamine is a derivative of vanillin is synthesized through a transaminase reaction in the phenylpropanoid pathway of capsaicinoid synthesis[1].
halichondrin B
D050258 - Mitosis Modulators > D050256 - Antimitotic Agents > D050257 - Tubulin Modulators D000970 - Antineoplastic Agents > D050256 - Antimitotic Agents
Hydnocarpic acid
An optically active form of hydnocarpic acid having (R)-configuration. A cyclopentenyl fatty acid consisting of undecanoic acid having a cyclopent-2-enyl group at the 11-position.
Chavicol
Chavicol is found in allspice. Chavicol is found in many essential oils, e.g. anise and Gardenia. Chavicol is used in perfumery and flavours. Found in many essential oils, e.g. anise and Gardenia. It is used in perfumery and flavours.
Cobalt sulfate
Once used in fermented malt beverages as a foam stabiliser; now prohibited from use in food. Cobalt sulfate is found in alcoholic beverages.
Soyasapogenol E
Constituent of soya bean (Glycine max). Soyasapogenol E is found in many foods, some of which are sapodilla, strawberry guava, purple mangosteen, and napa cabbage. Soyasapogenol E is found in pulses. Soyasapogenol E is a constituent of soya bean (Glycine max)
(Z,Z,Z)-1,8,11,14-Heptadecatetraene
(z,z,z)-1,8,11,14-heptadecatetraene, also known as heptadeca-1,8,11,14-tetraene or aplotaxene, is a member of the class of compounds known as alkatetraenes. Alkatetraenes are acyclic hydrocarbons that contain exactly four carbon-to-carbon double bonds (z,z,z)-1,8,11,14-heptadecatetraene can be found in safflower, which makes (z,z,z)-1,8,11,14-heptadecatetraene a potential biomarker for the consumption of this food product.
Cimigenol
Cimigenol is a triterpenoid. It derives from a hydride of a cycloartane. Cimigenol is a natural product found in Actaea pachypoda, Actaea dahurica, and other organisms with data available. See also: Black Cohosh (part of).
Arcapillin
A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 2, 4 and 5 and methoxy groups at positions 5, 6 and 7 respectively.
Gomisin D
Gomisin D is a natural product found in Schisandra chinensis with data available. Gomisin D, a lignan compound isolated from Fructus Schisandra, is a potential antidiabetic and anti-Alzheimer’s agent. Gomisin D inhibits UDP-Glucuronosyltransferases activity and scavenges ABTS(+) radicals. Gomisin D is used as a quality marker of Shengmai San and shenqi Jiangtang Granule[1]. Gomisin D, a lignan compound isolated from Fructus Schisandra, is a potential antidiabetic and anti-Alzheimer’s agent. Gomisin D inhibits UDP-Glucuronosyltransferases activity and scavenges ABTS(+) radicals. Gomisin D is used as a quality marker of Shengmai San and shenqi Jiangtang Granule[1].
DL-Proline
Proline, also known as dl-proline or hpro, belongs to proline and derivatives class of compounds. Those are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Proline is soluble (in water) and a moderately acidic compound (based on its pKa). Proline can be found in a number of food items such as yellow zucchini, swiss chard, spinach, and cucumber, which makes proline a potential biomarker for the consumption of these food products. Proline (abbreviated as Pro or P; encoded by the codons CCU, CCC, CCA, and CCG) is an amino acid that is used in the biosynthesis of proteins. It contains an α-amino group (which is in the protonated NH2+ form under biological conditions), an α-carboxylic acid group (which is in the deprotonated −COO− form under biological conditions), and a side chain pyrrolidine, classifying it as a nonpolar (at physiological pH), aliphatic amino acid. It is non-essential in humans, meaning the body can synthesize it from the non-essential amino acid L-glutamate . CONFIDENCE standard compound; ML_ID 53 (R)-pyrrolidine-2-carboxylic acid is an endogenous metabolite. (R)-pyrrolidine-2-carboxylic acid is an endogenous metabolite.
metaraminol
C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CA - Adrenergic and dopaminergic agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents KEIO_ID M167
ST 19:2;O3
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones A 17beta-hydroxy steroid that is testosterone bearing an additional hydroxy substituent at the 6beta-position. C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1740 - Aromatase Inhibitor C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist
Luteolin
Luteolin 7-O-beta-D-glucosiduronic acid is a luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 7-position. It has a role as a metabolite. It is a trihydroxyflavone, a glycosyloxyflavone, a monosaccharide derivative and a luteolin O-glucuronoside. It is a conjugate acid of a luteolin 7-O-beta-D-glucosiduronate and a luteolin 7-O-beta-D-glucosiduronate(2-). Luteolin 7-glucuronide is a natural product found in Galeopsis tetrahit, Galeopsis ladanum, and other organisms with data available. A luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 7-position. Luteolin 7-O-glucuronide could inhibit Matrix Metalloproteinases (MMP) activities, with IC50s of 17.63, 7.99, 11.42, 12.85, 0.03 μM for MMP-1, MMP-3, MMP-8, MMP-9, MMP-13, respectively. Luteolin 7-O-glucuronide could inhibit Matrix Metalloproteinases (MMP) activities, with IC50s of 17.63, 7.99, 11.42, 12.85, 0.03 μM for MMP-1, MMP-3, MMP-8, MMP-9, MMP-13, respectively.
Chelidonic_acid
Chelidonic acid is a carbonyl compound and a member of pyrans. Chelidonic acid is a natural product found in Zea mays, Leucojum aestivum, and other organisms with data available. See also: Chelidonium majus flowering top (part of). Chelidonic acid is a component of Chelidonium majus L., used as an antimicrobial. Chelidonic acid also shows anti-inflammatory activity. Chelidonic acid has potential to inhibit IL-6 production by blocking NF-κB and caspase-1[1]. Chelidonic acid is a glutamate decarboxylase inhibitor, with a Ki of 1.2 μM[2]. Chelidonic acid is a component of Chelidonium majus L., used as an antimicrobial. Chelidonic acid also shows anti-inflammatory activity. Chelidonic acid has potential to inhibit IL-6 production by blocking NF-κB and caspase-1[1]. Chelidonic acid is a glutamate decarboxylase inhibitor, with a Ki of 1.2 μM[2].
Nerolidol
A component of many essential oils. The (S)-enantiomer is the commoner and occurs mostly as the (S)-(E)-isomer. Flavouring agent. Nerolidol is found in many foods, some of which are coriander, sweet basil, roman camomile, and sweet orange. Nerolidol is found in bitter gourd. Nerolidol is a component of many essential oils. The (S)-enantiomer is the commoner and occurs mostly as the (S)-(E)-isomer. Nerolidol is a flavouring agent Nerolidol is a natural membrane-active sesquiterpene, with antitumor, antibacterial, antifungal and antiparasitic activity[1]. Nerolidol is a natural membrane-active sesquiterpene, with antitumor, antibacterial, antifungal and antiparasitic activity[1].
Luteolin 7-glucuronide
Luteolin 7-O-glucuronide could inhibit Matrix Metalloproteinases (MMP) activities, with IC50s of 17.63, 7.99, 11.42, 12.85, 0.03 μM for MMP-1, MMP-3, MMP-8, MMP-9, MMP-13, respectively. Luteolin 7-O-glucuronide could inhibit Matrix Metalloproteinases (MMP) activities, with IC50s of 17.63, 7.99, 11.42, 12.85, 0.03 μM for MMP-1, MMP-3, MMP-8, MMP-9, MMP-13, respectively.
delta-Amorphene
1(10),4-Cadinadiene is a cadinene (FDB009046) of the delta-serie [FooDB]. A cadinene (FDB009046) of the delta-serie [FooDB]
beta-Farnesene
A mixture with 1,3,6,10-Farnesatetraene
Quercimeritrin
Quercimeritrin, isolated from the leaves of Ixeridium dentatum, exhibits significant amylase activity[1]. Quercimeritrin, isolated from the leaves of Ixeridium dentatum, exhibits significant amylase activity[1].
Rotundone
Rotundone is found in root vegetables. Rotundone is a constituent of the essential oil of Cyperus rotundus (nutgrass). Constituent of the essential oil of Cyperus rotundus (nutgrass). Rotundone is found in root vegetables.
3-Amino-4-methylpentanoic acid
3-Amino-4-methylpentanoic acid is a beta amino acid and positional isomer of L-leucine which is naturally produced in humans via the metabolism of L-leucine by the enzyme leucine 2,3-aminomutase.
(R)-5-Hydroxy-2-(4-hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one
Prunin, also known as pru du 6.01 protein, prunus, is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Prunin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Prunin is a bitter tasting compound found in almond, garden tomato (variety), peach, and pine nut, which makes prunin a potential biomarker for the consumption of these food products. Prunin is a flavanone glycoside found in immature citrus fruits and in tomatoes. Its aglycone form is called naringenin . Prunin is a potent inhibitor of human enterovirus A71 (HEVA71). Prunin shows strong inhibitory activity against protein tyrosine phosphatase 1B (PTP1B), with an IC50 of 5.5 μM[1][2]. Prunin is a potent inhibitor of human enterovirus A71 (HEVA71). Prunin shows strong inhibitory activity against protein tyrosine phosphatase 1B (PTP1B), with an IC50 of 5.5 μM[1][2].
8-Prenylnaringenin
(s)-4,5,7-trihydroxy-8-prenylflavanone is a member of the class of compounds known as 8-prenylated flavanones. 8-prenylated flavanones are flavanones that features a C5-isoprenoid substituent at the 8-position. Thus, (s)-4,5,7-trihydroxy-8-prenylflavanone is considered to be a flavonoid lipid molecule (s)-4,5,7-trihydroxy-8-prenylflavanone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (s)-4,5,7-trihydroxy-8-prenylflavanone can be found in beer, which makes (s)-4,5,7-trihydroxy-8-prenylflavanone a potential biomarker for the consumption of this food product.
(Z)-7-((2S,3R)-3-((2Z,5Z)-Undeca-2,5-dienyl)oxiran-2-yl)hept-5-enoic acid
Aconine
Aconine inhibits receptor activator of nuclear factor (NF)-κB ligand (RANKL)-induced NF-κB activation. Aconine inhibits receptor activator of nuclear factor (NF)-κB ligand (RANKL)-induced NF-κB activation.
Epilincomycin
D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D055231 - Lincosamides D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors
Etilefrine
C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CA - Adrenergic and dopaminergic agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents D020011 - Protective Agents > D002316 - Cardiotonic Agents
Verlukast
Proscillaridin
D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002018 - Bufanolides D002317 - Cardiovascular Agents D004791 - Enzyme Inhibitors
Pseudohypericin
D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D004791 - Enzyme Inhibitors
Soterenol monohydrochloride
C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C319 - Bronchodilator
THIODICARB
3-Hydroxyphenylacetic acid
A monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group. COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS 3-Hydroxyphenylacetic acid is an endogenous metabolite.
FA 14:1
Myristoleic acid, a cytotoxic component in the extract from Serenoa repens, induces apoptosis and necrosis in human prostatic LNCaP cells[1]. Myristoleic acid, a cytotoxic component in the extract from Serenoa repens, induces apoptosis and necrosis in human prostatic LNCaP cells[1].
Gentisin
Gentisin is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 7 and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether. Gentisin is a natural product found in Pterocarpus santalinus, Gentiana orbicularis, and other organisms with data available. See also: Menyanthes trifoliata leaf (part of). A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 7 and a methoxy group at position 3. Gentisin is found in alcoholic beverages. Gentisin is a pigment from root of Gentiana lutea (yellow gentian
GardeninB
Gardenin B is a tetramethoxyflavone that is tangeretin in which the methoxy group at position 5 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a tetramethoxyflavone and a monohydroxyflavone. It is functionally related to a tangeretin. Gardenin B is a natural product found in Citrus tankan, Chromolaena odorata, and other organisms with data available. Gardenin B is a flavonoid isolated from Gardenia jasminoides. Gardenin B induces cell death in human leukemia cells involves multiple caspases[1]. Gardenin B is a flavonoid isolated from Gardenia jasminoides. Gardenin B induces cell death in human leukemia cells involves multiple caspases[1].
Quercimeritrin
Quercetin 7-O-beta-D-glucoside is a quercetin O-glucoside in which a glucosyl residue is attached at position 7 of quercetin via a beta-glycosidic linkage. It has a role as an antioxidant and a metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of flavonols, a tetrahydroxyflavone and a quercetin O-glucoside. Quercimeritrin is a natural product found in Salix atrocinerea, Dendroviguiera sphaerocephala, and other organisms with data available. See also: Chamomile (part of). Quercimeritrin, isolated from the leaves of Ixeridium dentatum, exhibits significant amylase activity[1]. Quercimeritrin, isolated from the leaves of Ixeridium dentatum, exhibits significant amylase activity[1].
Gardenin
Gardenin B is a tetramethoxyflavone that is tangeretin in which the methoxy group at position 5 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a tetramethoxyflavone and a monohydroxyflavone. It is functionally related to a tangeretin. Gardenin B is a natural product found in Citrus tankan, Chromolaena odorata, and other organisms with data available. A tetramethoxyflavone that is tangeretin in which the methoxy group at position 5 has been replaced by a hydroxy group. Gardenin B is a flavonoid isolated from Gardenia jasminoides. Gardenin B induces cell death in human leukemia cells involves multiple caspases[1]. Gardenin B is a flavonoid isolated from Gardenia jasminoides. Gardenin B induces cell death in human leukemia cells involves multiple caspases[1].
Gomisin
Gomisin D is a natural product found in Schisandra chinensis with data available. Gomisin D, a lignan compound isolated from Fructus Schisandra, is a potential antidiabetic and anti-Alzheimer’s agent. Gomisin D inhibits UDP-Glucuronosyltransferases activity and scavenges ABTS(+) radicals. Gomisin D is used as a quality marker of Shengmai San and shenqi Jiangtang Granule[1]. Gomisin D, a lignan compound isolated from Fructus Schisandra, is a potential antidiabetic and anti-Alzheimer’s agent. Gomisin D inhibits UDP-Glucuronosyltransferases activity and scavenges ABTS(+) radicals. Gomisin D is used as a quality marker of Shengmai San and shenqi Jiangtang Granule[1].
Xanthoxylin
obtained from Zanthoxylum piperitum (Japanese pepper tree) and Sapium sebiferum (Chinese tallowtree). Xanthoxylin is found in many foods, some of which are herbs and spices, german camomile, fats and oils, and pomegranate. Xanthoxylin is a carboxylic ester. It is functionally related to a phloroglucinol. Xanthoxylin is a natural product found in Euphorbia portulacoides, Pulicaria incisa, and other organisms with data available. Xanthoxylin is found in fats and oils. Xanthoxylin is obtained from Zanthoxylum piperitum (Japanese pepper tree) and Sapium sebiferum (Chinese tallowtree Xanthoxylin (Xanthoxyline) is isolated from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antispasmodic activities[1][2]. Xanthoxylin (Xanthoxyline) is isolated from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antispasmodic activities[1][2].
Tiglic acid
A 2-methylbut-2-enoic acid having its double bond in trans-configuration. Tiglic acid is a monocarboxylic unsaturated organic acid found in croton oil and in several other natural products. Tiglic aci has a role as a plant metabolite[1]. Tiglic acid is a monocarboxylic unsaturated organic acid found in croton oil and in several other natural products. Tiglic aci has a role as a plant metabolite[1].
3-Hydroxybenzoicacid
A monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc. 3-Hydroxybenzoic acid is an endogenous metabolite. 3-Hydroxybenzoic acid is an endogenous metabolite.
Isoscoparin
Isoscoparin is a C-glycosyl compound that consists of chrysoeriol substituted by a 1,5-anhydro-D-glucitol moiety at position 6. It has a role as a metabolite. It is a trihydroxyflavone, a monomethoxyflavone, a monosaccharide derivative and a C-glycosyl compound. It is functionally related to a 4,5,7-trihydroxy-3-methoxyflavone. It is a conjugate acid of an isoscoparin-7-olate. Isoscoparin is a natural product found in Gentiana orbicularis, Gentianopsis barbata, and other organisms with data available. A C-glycosyl compound that consists of chrysoeriol substituted by a 1,5-anhydro-D-glucitol moiety at position 6.
S-Methylglutathione
S-Methylglutathione is an S-substitued?glutathione and a stronger nucleophile than GSH[1]. S-Methylglutathione has inhibitory effect on glyoxalase 1[2].
Cirsiliol
Cirsiliol is a dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5, 3 and 4 respectively. It has a role as a plant metabolite. It is a trihydroxyflavone and a dimethoxyflavone. It is functionally related to a flavone. Cirsiliol is a natural product found in Teucrium montanum, Thymus herba-barona, and other organisms with data available. A dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5, 3 and 4 respectively. Cirsiliol is a potent and selective 5-lipoxygenase inhibitor and a competitive low affinity benzodiazepine receptor ligand. Cirsiliol is a potent and selective 5-lipoxygenase inhibitor and a competitive low affinity benzodiazepine receptor ligand. Cirsiliol is a potent and selective 5-lipoxygenase inhibitor and a competitive low affinity benzodiazepine receptor ligand.
Homoeriodictyol
Homoeriodictyol is a trihydroxyflavanone that consists of 3-methoxyflavanone in which the three hydroxy substituents are located at positions 4, 5, and 7. It has a role as a metabolite and a flavouring agent. It is a monomethoxyflavanone, a trihydroxyflavanone, a member of 3-methoxyflavanones and a member of 4-hydroxyflavanones. It is functionally related to an eriodictyol. Homoeriodictyol is a natural product found in Smilax corbularia, Limonium aureum, and other organisms with data available. A trihydroxyflavanone that consists of 3-methoxyflavanone in which the three hydroxy substituents are located at positions 4, 5, and 7. Homoeriodictyol is a flavonoid metabolite of Eriocitrin in plasma and urine. Eriocitrin is a strong antioxidant agent[1]. Homoeriodictyol is a flavonoid metabolite of Eriocitrin in plasma and urine. Eriocitrin is a strong antioxidant agent[1].
Isoscutellarein
A tetrahydroxyflavone that is apigenin with an extra hydroxy group at position 8.
Laricitrin
A monomethoxyflavone that is the 3-O-methyl derivative of myricetin.
Etilefrin
C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CA - Adrenergic and dopaminergic agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents D020011 - Protective Agents > D002316 - Cardiotonic Agents CONFIDENCE Reference Standard (Level 1); HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu) HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu); CONFIDENCE Reference Standard (Level 1)
alpha-muricholic acid
D005765 - Gastrointestinal Agents > D001647 - Bile Acids and Salts D005765 - Gastrointestinal Agents > D002793 - Cholic Acids [Analytical] Sample of 1 micorL methanol solution was flow injected.; [Mass_spectrometry] Sampling interval 1 Hz; In-suorce decay
Ledol
Ledol is a sesquiterpenoid. Ledol is a natural product found in Waitzia acuminata, Aloysia gratissima, and other organisms with data available. Constituent of Valeriana officinalis (valerian), Piper subspecies and others. Ledol is found in many foods, some of which are fats and oils, common sage, tea, and allspice. Ledol ((+)-Ledol) is an antifungal agent that can be isolated from the essential oil fractions of Rhododendron tomentosum. Ledol is also the expectorant and antitussive agent, which is simultaneously responsible for adverse reactions such as dizziness, nausea and vomiting[1]. Ledol ((+)-Ledol) is an antifungal agent that can be isolated from the essential oil fractions of Rhododendron tomentosum. Ledol is also the expectorant and antitussive agent, which is simultaneously responsible for adverse reactions such as dizziness, nausea and vomiting[1].
2'-Hydroxygenistein
2-hydroxygenistein is a hydroxyisoflavone that is genistein substituted by an additional hydroxy group at position 2. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is functionally related to a genistein. It is a conjugate acid of a 2-hydroxygenistein(1-). 2-Hydroxygenistein is a natural product found in Crotalaria lachnophora, Vigna radiata, and other organisms with data available. Isolated from Cajanus cajan (pigeon pea), Dolichos biflorus (papadi), Lablab niger (hyacinth bean), Phaseolus vulgaris (kidney bean) and Phaseolus coccineus (scarlet runner bean). 2-Hydroxygenistein is found in many foods, some of which are pulses, walnut, saskatoon berry, and garden tomato (variety). 2-Hydroxygenistein is found in adzuki bean. 2-Hydroxygenistein is isolated from Cajanus cajan (pigeon pea), Dolichos biflorus (papadi), Lablab niger (hyacinth bean), Phaseolus vulgaris (kidney bean) and Phaseolus coccineus (scarlet runner bean). A hydroxyisoflavone that is genistein substituted by an additional hydroxy group at position 2. It has been isolated from Crotalaria lachnophora.
2-Methylanthraquinone
2-methylanthraquinone is an anthraquinone that is 9,10-anthraquinone in which the hydrogen at position 2 is substituted by a methyl group. It is functionally related to a 9,10-anthraquinone. 2-Methylanthraquinone is a natural product found in Clausena heptaphylla, Ophiorrhiza pumila, and other organisms with data available. Tectoquinone (2-Methylanthraquinone) is a SARSCoV-2 main protease inhibitor against COVID-19. Tectoquinone exhibits strong mosquito larvicidal activity with the LC50 values of 3.3 and 5.4 μg/ml against A. aegypti and A. albopictus in 24 h, respectively[1][2]. Tectoquinone (2-Methylanthraquinone) is a SARSCoV-2 main protease inhibitor against COVID-19. Tectoquinone exhibits strong mosquito larvicidal activity with the LC50 values of 3.3 and 5.4 μg/ml against A. aegypti and A. albopictus in 24 h, respectively[1][2].
Dattelic acid
5-[(E)-caffeoyl]shikimic acid is a carboxylic ester obtained by formal condensation of the carboxy group of (E)-caffeic acid with the 5-hydroxy group of shikimic acid. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a cyclohexenecarboxylic acid, a member of catechols and a carboxylic ester. It is functionally related to a shikimic acid and a trans-caffeic acid. It is a conjugate acid of a 5-[(E)-caffeoyl]shikimate. 5-O-Caffeoylshikimic acid is a natural product found in Smilax bracteata, Smilax corbularia, and other organisms with data available. See also: Stevia rebaudiuna Leaf (part of). Isolated from Pteridium aquilinum (bracken fern) and from unripe dates (tentative ident.). Dattelic acid is found in many foods, some of which are green vegetables, fruits, date, and blackcurrant. Dattelic acid is found in blackcurrant. Dattelic acid is isolated from Pteridium aquilinum (bracken fern) and from unripe dates (tentative ident.). 5-O-Caffeoylshikimic acid can be used in the study for NSCLC[1][2]. 5-O-Caffeoylshikimic acid can be used in the study for NSCLC[1][2].
Piceol
4-hydroxyacetophenone is a monohydroxyacetophenone carrying a hydroxy substituent at position 4. It has a role as a plant metabolite, a fungal metabolite and a mouse metabolite. 4-Hydroxyacetophenone is a natural product found in Ficus erecta var. beecheyana, Artemisia ordosica, and other organisms with data available. A monohydroxyacetophenone carrying a hydroxy substituent at position 4. 4-Hydroxyacetophenone (P-hydroxyacetophenone) is a key hepatoprotective and choleretic compound in Artemisia capillaris and A. morrisonensis, also has an anti-hepatitis B virus effect and anti-inflammatory effect[1]. 4-Hydroxyacetophenone (P-hydroxyacetophenone) is a key hepatoprotective and choleretic compound in Artemisia capillaris and A. morrisonensis, also has an anti-hepatitis B virus effect and anti-inflammatory effect[1].
Proline
An alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2. Acquisition and generation of the data is financially supported by the Max-Planck-Society L-Proline is one of the twenty amino acids used in living organisms as the building blocks of proteins. L-Proline is one of the twenty amino acids used in living organisms as the building blocks of proteins.
alpha-Hydroxyisobutyric acid
A 2-hydroxy monocarboxylic acid that is isobutyric acid bearing a hydroxy substituent at position 2. It is a metabolite of methyl tertiary-butyl ether. Acquisition and generation of the data is financially supported in part by CREST/JST. 2-Hydroxyisobutyric acid is an endogenous metabolite.
Dehydrocholic acid
Dehydrocholic acid is a synthetic bile acid, manufactured by the oxidation of cholic acid. It acts as a hydrocholeretic, increasing bile output to clear increased bile acid load. 3,7,12-trioxo-5beta-cholanic acid is an oxo-5beta-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton. It has a role as a gastrointestinal drug. It is an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 3,7,12-trioxo-5beta-cholan-24-oate. Dehydrocholic acid is a synthetic bile acid that was prepared from the oxidation of cholic acid with chromic acid. It has been used for stimulation of biliary lipid secretion. The use of dehydrocholic acid in over-the-counter products has been discontinued by Health Canada.
1-Methylhistamine
A primary amino compound that is the N(tele)-methyl derivative of histamine. D004791 - Enzyme Inhibitors relative retention time with respect to 9-anthracene Carboxylic Acid is 0.042 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.041
N-acetylputrescine
An N-monoacetylalkane-alpha,omega-diamine that is the N-monoacetyl derivative of putrescine.
Citramalic acid
A 2-hydroxydicarboxylic acid that is malic acid (hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a methyl group.
DODECANEDIOIC ACID
An alpha,omega-dicarboxylic acid that is dodecane in which the methyl groups have been oxidised to the corresponding carboxylic acids. Dodecanedioic acid (C12) is a dicarboxylic acid with a metabolic pathway intermediate to those of lipids and carbohydrates.
Quinaldic acid
A quinolinemonocarboxylic acid having the carboxy group at the 2-position. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; LOAUVZALPPNFOQ-UHFFFAOYSA-N_STSL_0207_Quinaldic acid_0125fmol_180831_S2_L02M02_32; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. Quinoline-2-carboxylic acid is an endogenous metabolite.
Suberic acid
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.
4-Guanidinobutyric acid
4-Guanidinobutanoic acid is a normal metabolite present in low concentrations. 4-Guanidinobutanoic acid is a normal metabolite present in low concentrations.
4-Methylumbelliferyl acetate
An acetate ester consiting of umbelliferone carrying a 7-O-acetyl group.
3-methylcatechol
A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples. 3-Methylcatechol is a building block in the chemical synthesis produced by Pseudomonas putida MC2[1]. 3-Methylcatechol is a building block in the chemical synthesis produced by Pseudomonas putida MC2[1].
2,6-Dimethoxyquinone
2,6-Dimethoxy-1,4-benzoquinone, a natural phytochemical, is a known haustorial inducing factor. 2,6-Dimethoxy-1,4-benzoquinone exerts anti-cancer, anti-inflammatory, anti-adipogenic, antibacterial, and antimalaria effects[1]. 2,6-Dimethoxy-1,4-benzoquinone, a natural phytochemical, is a known haustorial inducing factor. 2,6-Dimethoxy-1,4-benzoquinone exerts anti-cancer, anti-inflammatory, anti-adipogenic, antibacterial, and antimalaria effects[1].
C8-homoserine lactone
CONFIDENCE standard compound; INTERNAL_ID 203
7-Ketodeoxycholic acid
D005765 - Gastrointestinal Agents > D001647 - Bile Acids and Salts D005765 - Gastrointestinal Agents > D002793 - Cholic Acids CONFIDENCE standard compound; INTERNAL_ID 265 7-keto-lithocholic acid is a metabolite of bile acids in Clostridium absonum. 7-keto-lithocholic acid is also converted from Lactobacillus and Bifidobacterium with specific condition[1][2].
fenoprofen
M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AE - Propionic acid derivatives D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors
Sultopride
D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AL - Benzamides C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent Same as: D08549
p-coumaryl alcohol
D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents D000975 - Antioxidants > D016166 - Free Radical Scavengers D020011 - Protective Agents > D000975 - Antioxidants D000890 - Anti-Infective Agents Annotation level-1
Crocin III
Beta-D-gentiobiosyl crocetin is a dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-gentiobiose. It is a dicarboxylic acid monoester, a glycoside and a disaccharide derivative. It is functionally related to a crocetin and a gentiobiose. It is a conjugate acid of a beta-D-gentiobiosyl crocetin(1-). beta-D-gentiobiosyl crocetin is a natural product found in Gardenia jasminoides, Apis cerana, and Crocus sativus with data available. A dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-gentiobiose.
Veraguensin
Veraguensin is a lignan compound derived from Magnolia sp.. Veraguensin can inhibit bone resorption[1] Veraguensin is a lignan compound derived from Magnolia sp.. Veraguensin can inhibit bone resorption[1]
Fisetinidol
A tetrahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 7, 3 and 4.
5beta-Cholestane-3alpha,7alpha,12alpha,26-tetrol
β-Phellandrene
β-Phellandrene is obtained from Carum petroselinum. β-Phellandrene can be used to essential oil additives[1]. β-Phellandrene is obtained from Carum petroselinum. β-Phellandrene can be used to essential oil additives[1].
20-Hydroxy-leukotriene E4
FOH 8:0
D012997 - Solvents 1-Octanol (Octanol), a saturated fatty alcohol, is a T-type calcium channels (T-channels) inhibitor with an IC50 of 4 μM for native T-currents[1]. 1-Octanol is a highly attractive biofuel with diesel-like properties[2]. 1-Octanol (Octanol), a saturated fatty alcohol, is a T-type calcium channels (T-channels) inhibitor with an IC50 of 4 μM for native T-currents[1]. 1-Octanol is a highly attractive biofuel with diesel-like properties[2].
CoA 18:2
N-HEPTADECANE
A straight-chain alkane with 17 carbon atoms. It is a component of essential oils from plants like Opuntia littoralis and Annona squamosa.
3-Octanone
A dialkyl ketone that is octane in which the two methylene protons at position 3 have been replaced by an oxo group.
Zymosterol
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
ST 21:3;O4
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
ST 24:1;O5
D005765 - Gastrointestinal Agents > D001647 - Bile Acids and Salts D005765 - Gastrointestinal Agents > D002793 - Cholic Acids β-Muricholic acid is a potent and orally active biliary cholesterol-desaturating agent. β-Muricholic acid prevents cholesterol gallstones. β-Muricholic acid inhibits lipid accumulation. β-Muricholic acid has the potential for the research of nonalcoholic fatty liver disease (NAFLD)[1][2].
(+)-DELTA-CADINENE
A member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (the 1S,8aR-enantiomer).
Capsorubin
D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids
Cyanin
An anthocyanin cation that is cyanidin(1+) carrying two beta-D-glucosyl residues at positions 3 and 5.
Quinupristin
D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D025361 - Streptogramins C254 - Anti-Infective Agent > C258 - Antibiotic Quinupristin is a streptogramin antibiotic. Quinupristin blocks peptide bond synthesis to prevent the extension of polypeptide chains and promote the detachment of incomplete protein chains in the bacterial ribosomal subunits[1] [2].
Iodofiltic acid (123I)
C1446 - Radiopharmaceutical Compound > C2124 - Radioconjugate
Masoprocol
D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents D004791 - Enzyme Inhibitors > D016859 - Lipoxygenase Inhibitors D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1322 - Lipooxygenase Inhibitor D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D000893 - Anti-Inflammatory Agents Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3]. Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3]. Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3].
Vanillylamine
Vanillylamine is a derivative of vanillin is synthesized through a transaminase reaction in the phenylpropanoid pathway of capsaicinoid synthesis[1].
HR 810
J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DE - Fourth-generation cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic Same as: D07649
446-71-9
Homoeriodictyol is a flavonoid metabolite of Eriocitrin in plasma and urine. Eriocitrin is a strong antioxidant agent[1]. Homoeriodictyol is a flavonoid metabolite of Eriocitrin in plasma and urine. Eriocitrin is a strong antioxidant agent[1].
Farnesene
Isol. (without stereochemical distinction) from oil of Cymbopogon nardus (citronella), Cananga odorata (ylang ylang) and others (E)-β-Farnesene (trans-β-Farnesene) is a volatile sesquiterpene hydrocarbon which can be found in Phlomis aurea Decne essential oil. (E)-β-Farnesene can be used as a feeding stimulant for the sand fly Lutzomyia longipalpis[1][2]. (E)-β-Farnesene (trans-β-Farnesene) is a volatile sesquiterpene hydrocarbon which can be found in Phlomis aurea Decne essential oil. (E)-β-Farnesene can be used as a feeding stimulant for the sand fly Lutzomyia longipalpis[1][2].
Tridekan
Tridecane is a short chain aliphatic hydrocarbon containing 13 carbon atoms. Tridecane is an volatile oil component isolated from essential oil of Piper aduncum L. Tridecane is a stress compound released by the brown marmorated stink bugs stress compound[1][2]. Tridecane is a short chain aliphatic hydrocarbon containing 13 carbon atoms. Tridecane is an volatile oil component isolated from essential oil of Piper aduncum L. Tridecane is a stress compound released by the brown marmorated stink bugs stress compound[1][2].
Gentianine
Gentianine is a pyranopyridine, a lactone and a pyridine alkaloid. Gentianine is a natural product found in Strychnos angolensis, Strychnos xantha, and other organisms with data available. See also: Fenugreek seed (part of); Centaurium erythraea whole (part of).
Jerva acid
Chelidonic acid is a component of Chelidonium majus L., used as an antimicrobial. Chelidonic acid also shows anti-inflammatory activity. Chelidonic acid has potential to inhibit IL-6 production by blocking NF-κB and caspase-1[1]. Chelidonic acid is a glutamate decarboxylase inhibitor, with a Ki of 1.2 μM[2]. Chelidonic acid is a component of Chelidonium majus L., used as an antimicrobial. Chelidonic acid also shows anti-inflammatory activity. Chelidonic acid has potential to inhibit IL-6 production by blocking NF-κB and caspase-1[1]. Chelidonic acid is a glutamate decarboxylase inhibitor, with a Ki of 1.2 μM[2].
Isopimpinellin
Isopimpinellin is found in angelica. Isopimpinellin is present in the seeds of Pastinaca sativa (parsnip) Isopimpinellin belongs to the family of Furanocoumarins. These are polycyclic aromatic compounds containing a furan ring fused to a coumarin moeity. Isopimpinellin, an orally active compound isolated from Glomerella cingulata. Isopimpinellin blocks DNA adduct formation and skin tumor initiation by 7,12-dimethylbenz[a]anthracene. Isopimpinellin possesses anti-leishmania effect[1]. Isopimpinellin, an orally active compound isolated from Glomerella cingulata. Isopimpinellin blocks DNA adduct formation and skin tumor initiation by 7,12-dimethylbenz[a]anthracene. Isopimpinellin possesses anti-leishmania effect[1].
Tectochinon
Tectoquinone (2-Methylanthraquinone) is a SARSCoV-2 main protease inhibitor against COVID-19. Tectoquinone exhibits strong mosquito larvicidal activity with the LC50 values of 3.3 and 5.4 μg/ml against A. aegypti and A. albopictus in 24 h, respectively[1][2]. Tectoquinone (2-Methylanthraquinone) is a SARSCoV-2 main protease inhibitor against COVID-19. Tectoquinone exhibits strong mosquito larvicidal activity with the LC50 values of 3.3 and 5.4 μg/ml against A. aegypti and A. albopictus in 24 h, respectively[1][2].
brevifolin
Xanthoxylin (Xanthoxyline) is isolated from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antispasmodic activities[1][2]. Xanthoxylin (Xanthoxyline) is isolated from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antispasmodic activities[1][2].
530-55-2
2,6-Dimethoxy-1,4-benzoquinone, a natural phytochemical, is a known haustorial inducing factor. 2,6-Dimethoxy-1,4-benzoquinone exerts anti-cancer, anti-inflammatory, anti-adipogenic, antibacterial, and antimalaria effects[1]. 2,6-Dimethoxy-1,4-benzoquinone, a natural phytochemical, is a known haustorial inducing factor. 2,6-Dimethoxy-1,4-benzoquinone exerts anti-cancer, anti-inflammatory, anti-adipogenic, antibacterial, and antimalaria effects[1].
31721-94-5
5,7-Dihydroxychromone, the extract of Cudrania tricuspidata, activates Nrf2/ARE signal and exerts neuroprotective effects against 6-hydroxydopamine (6-OHDA)-induced oxidative stress and apoptosis. 5,7-Dihydroxychromone inhibits the expression of activated caspase-3 and caspase-9 and cleaved PARP in 6-OHDA-induced SH-SY5Y cells[1]. 5,7-Dihydroxychromone, the extract of Cudrania tricuspidata, activates Nrf2/ARE signal and exerts neuroprotective effects against 6-hydroxydopamine (6-OHDA)-induced oxidative stress and apoptosis. 5,7-Dihydroxychromone inhibits the expression of activated caspase-3 and caspase-9 and cleaved PARP in 6-OHDA-induced SH-SY5Y cells[1].
Bellidofolin
Bellidifolin is a xanthone isolated from the stems of Swertia punicea, with hepatoprotective, hypoglycemic, anti-oxidation, anti-inflammatory and antitumor activities[1][2][3]. Bellidifolin also acts as a viral protein R (Vpr) inhibitor[4]. Bellidifolin is a xanthone isolated from the stems of Swertia punicea, with hepatoprotective, hypoglycemic, anti-oxidation, anti-inflammatory and antitumor activities[1][2][3]. Bellidifolin also acts as a viral protein R (Vpr) inhibitor[4].
Actinex
D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents D004791 - Enzyme Inhibitors > D016859 - Lipoxygenase Inhibitors D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1322 - Lipooxygenase Inhibitor D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D000893 - Anti-Inflammatory Agents Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3]. Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3]. Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3].
Obtusifoliol
Obtusifoliol is a specific CYP51 inhibitor, Obtusifoliol shows the affinity with Kd values of 1.2 μM and 1.4 μM for Trypanosoma brucei (TB) and human CYP51, respectively[1]. Obtusifoliol is a specific CYP51 inhibitor, Obtusifoliol shows the affinity with Kd values of 1.2 μM and 1.4 μM for Trypanosoma brucei (TB) and human CYP51, respectively[1].
603-56-5
Chrysosplenetin is one of the polymethoxylated flavonoids in Artemisia annua L. (Compositae) and other several Chinese herbs. Chrysosplenetin inhibits P-gp activity and reverses the up-regulated P-gp and MDR1 levels induced by artemisinin (ART). Chrysosplenetin significantly augments the rat plasma level and anti-malarial efficacy of ART, partially due to the uncompetitive inhibition effect of Chrysosplenetin on rat CYP3A[1]. Chrysosplenetin is one of the polymethoxylated flavonoids in Artemisia annua L. (Compositae) and other several Chinese herbs. Chrysosplenetin inhibits P-gp activity and reverses the up-regulated P-gp and MDR1 levels induced by artemisinin (ART). Chrysosplenetin significantly augments the rat plasma level and anti-malarial efficacy of ART, partially due to the uncompetitive inhibition effect of Chrysosplenetin on rat CYP3A[1].
melilotin
Dihydrocoumarin is a compound found in Melilotus officinalis. Dihydrocoumarin is a yeast Sir2p inhibitor. Dihydrocoumarin also inhibits human SIRT1 and SIRT2 with IC50s of 208 μM and 295 μM, respectively[1]. Dihydrocoumarin is a compound found in Melilotus officinalis. Dihydrocoumarin is a yeast Sir2p inhibitor. Dihydrocoumarin also inhibits human SIRT1 and SIRT2 with IC50s of 208 μM and 295 μM, respectively[1]. Dihydrocoumarin is a compound found in Melilotus officinalis. Dihydrocoumarin is a yeast Sir2p inhibitor. Dihydrocoumarin also inhibits human SIRT1 and SIRT2 with IC50s of 208 μM and 295 μM, respectively[1].
Linoleoyl-CoA
An octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of linoleic acid. Linoleoyl-CoA is the acyl-CoA of linoleic acid found in the human body. It binds to and results in decreased activity of Glutathione S-transferase1. It has been proposed that inhibition of mitochondrial adenine nucleotide translocator by long chain acyl-CoA underlies the mechanism associating obesity and type 2 diabetes. Unsaturated fatty acids play an important role in the prevention of human diseases such as diabetes, obesity, cancer, and neurodegeneration. Their oxidation in vivo by acyl-CoA dehydrogenases (ACADs) catalyze the first step of each cycle of mitochondrial fatty acid {beta}-oxidation; ACAD-9 had maximal activity with long-chain unsaturated acyl-CoAs as substrates. (PMID: 17184976, 16020546) [HMDB]
CID 10079877
D050258 - Mitosis Modulators > D050256 - Antimitotic Agents > D050257 - Tubulin Modulators D000970 - Antineoplastic Agents > D050256 - Antimitotic Agents
Chrysosplenetin
Chrysosplenetin is a tetramethoxyflavone that is the 3,6,7,3-tetramethyl ether derivative of quercetagetin. It has a role as an antiviral agent and a plant metabolite. It is a tetramethoxyflavone and a dihydroxyflavone. It is functionally related to a quercetagetin. Chrysosplenetin is a natural product found in Haplophyllum myrtifolium, Cleome amblyocarpa, and other organisms with data available. A tetramethoxyflavone that is the 3,6,7,3-tetramethyl ether derivative of quercetagetin. Chrysosplenetin is one of the polymethoxylated flavonoids in Artemisia annua L. (Compositae) and other several Chinese herbs. Chrysosplenetin inhibits P-gp activity and reverses the up-regulated P-gp and MDR1 levels induced by artemisinin (ART). Chrysosplenetin significantly augments the rat plasma level and anti-malarial efficacy of ART, partially due to the uncompetitive inhibition effect of Chrysosplenetin on rat CYP3A[1]. Chrysosplenetin is one of the polymethoxylated flavonoids in Artemisia annua L. (Compositae) and other several Chinese herbs. Chrysosplenetin inhibits P-gp activity and reverses the up-regulated P-gp and MDR1 levels induced by artemisinin (ART). Chrysosplenetin significantly augments the rat plasma level and anti-malarial efficacy of ART, partially due to the uncompetitive inhibition effect of Chrysosplenetin on rat CYP3A[1].
i-BHB
D010592 - Pharmaceutic Aids > D011310 - Preservatives, Pharmaceutical > D010226 - Parabens Isobutylparaben is a 4-hydroxybenzoate ester.
Protogracillin
Protogracillin is a steroid saponin. Protogracillin is a natural product found in Tribulus terrestris, Paris polyphylla var. chinensis, and other organisms with data available. Protogracillin is a steroidal saponin isolated from Dioscorea zingiberensis Wright (DZW). Steroidal saponins from DZW rhizomes have the potential to reduce the risk of cardiovascular diseases by anti-thrombotic action[1]. Protogracillin is a steroidal saponin isolated from Dioscorea zingiberensis Wright (DZW). Steroidal saponins from DZW rhizomes have the potential to reduce the risk of cardiovascular diseases by anti-thrombotic action[1].
Bellidifolin
Bellidifolin is a member of the xanthone family that is bellidin substituted with a methyl group at O-3. A natural product found particularly in Swertia chirata and Gentianella campestris. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a hypoglycemic agent and a metabolite. It is a member of xanthones and a polyphenol. It is functionally related to a bellidin. Bellidifolin is a natural product found in Gentiana orbicularis, Gentianella amarella, and other organisms with data available. A member of the xanthone family that is bellidin substituted with a methyl group at O-3. A natural product found particularly in Swertia chirata and Gentianella campestris. Bellidifolin is a xanthone isolated from the stems of Swertia punicea, with hepatoprotective, hypoglycemic, anti-oxidation, anti-inflammatory and antitumor activities[1][2][3]. Bellidifolin also acts as a viral protein R (Vpr) inhibitor[4]. Bellidifolin is a xanthone isolated from the stems of Swertia punicea, with hepatoprotective, hypoglycemic, anti-oxidation, anti-inflammatory and antitumor activities[1][2][3]. Bellidifolin also acts as a viral protein R (Vpr) inhibitor[4].
2-Ethylhexanol
A primary alcohol that is hexan-1-ol substituted by an ethyl group at position 2.
G-29701
A metabolite of phenylbutazone obtained by hydroxylation at position 4 of one of the phenyl rings. Commonly used (as its hydrate) to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome. M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AA - Butylpyrazolidines S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BC - Antiinflammatory agents, non-steroids C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Oxyphenbutazone is a Phenylbutazone (HY-B0230) metabolite, with anti-inflammatory effect. Oxyphenbutazone is an orally active non-selective COX inhibitor. Oxyphenbutazone selectively kills non-replicating Mycobaterium tuberculosis[1][2].
salicyl alcohol
A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2. C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent Salicyl alcohol is an intermediate for medicine, perfume, pesticide. Salicyl alcohol is an intermediate for medicine, perfume, pesticide.
glutethimide
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CE - Piperidinedione derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic
FLUOROACETIC ACID
D010575 - Pesticides > D012378 - Rodenticides D016573 - Agrochemicals
2-Chlorobenzoic acid
A monochlorobenzoic acid having the chloro group at the 2-position.
Ceftibuten
A third-generation cephalosporin antibiotic with a [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino substituent at the 7 position of the cephem skeleton. An orally-administered agent, ceftibuten is used as the dihydrate to treat urinary-tract and respiratory-tract infections. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DD - Third-generation cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic
AZATADINE
R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist
Propyl disulfide
An organic disulfide where the alkyl groups specified are propyl. It is a component of the essential oils obtained from Allium.
thiamylal
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C67084 - Barbiturate D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent
CEFPODOXIME
A third-generation cephalosporin antibiotic with methoxymethyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamino substituents at positions 3 and 7, respectively, of the cephem skeleton. Given by mouth as its proxetil ester prodrug, it is used to treat acute otitis media, pharyngitis, and sinusitis. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DD - Third-generation cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic
O,O-Diethyl hydrogen thiophosphate
An organic thiophosphate that is the diethyl ester of phosphorothioic O,O,O-acid.
(3S,6E)-Nerolidol
A (6E)-nerolidol in which the hydroxy group at positon 3 adopts an S-configuration. Nerolidol is a natural membrane-active sesquiterpene, with antitumor, antibacterial, antifungal and antiparasitic activity[1]. Nerolidol is a natural membrane-active sesquiterpene, with antitumor, antibacterial, antifungal and antiparasitic activity[1].
Testosterone Acetate
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones An androstanoid that is the acetate derivative of testosterone.
N-Formylanthranilic acid
An amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group.
21-Deoxycortisol
A deoxycortisol that is 17xi-pregn-4-ene-3,20-dione substituted by a beta-hydroxy group at position 11 and an alpha-hydroxy group at position 17. It is a marker of virilizing adrenal hyperplasia caused by 21-hydroxylase deficiency. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
aspidospermine
An indole alkaloid having the structure of aspirospermidine methoxylated at C-17 and acetylated at N-1.
1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-one
dihydropteroate
A pteroic acid derivative arising from formal hydrogenation of the 7,8-double bond of pteroic acid.
Leucodopachrome
Indoline substituted with hydroxy groups at C-5 and -6 and a carboxy group at C-2, and with S stereochemistry at C-2.
5-acetamidopentanoic acid
A member of the class of acetamides that is the acetyl derivative of 5-aminopentanoic acid.
4-acetamidobutanal
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
5-Hydroxykynurenamine
A hydroxykynurenamine where the hydroxy group is located at the 5-position.
2-(((R)-2,3-Dihydroxypropyl)phosphoryloxy)-N,N,N-trimethylethanaminium
kaempferol 3-O-beta-D-xyloside
A glycosyloxyflavone that is apigenin substituted kaempferol in which the hydroxyl hydrogen at position 3 is replaced by a beta-D-xylosyl residue
(4beta,12R)-12,13-epoxytrichothec-9-en-4-yl acetate
D009676 - Noxae > D011042 - Poisons > D014255 - Trichothecenes D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins
Glyceollin II
A benzofuropyranochromene that is 3H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromene substituted at positions 7a and 10 by hydroxy groups and at position 3 by a gem-dimethyl group.
2-Nitrofluorene
D004785 - Environmental Pollutants > D000393 - Air Pollutants D009676 - Noxae > D009153 - Mutagens
Prostaglandin D3
A member of the class of prostaglandins D that is prosta-5,13,17-trien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5Z,13E,15S,17Z-stereoisomer).
2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
BML1-E10
A leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and an N-acetyl-L-cystein-S-yl group at position 6 (6R); it is a major bilary metabolite of cysteinyl leukotrienes.
4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole
(8S)-2-Bromo alpha-ergocryptine
D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018491 - Dopamine Agonists
