Subcellular Location: Cytoplasmic vesicle, secretory vesicle, synaptic vesicle membrane
Found 500 associated metabolites.
71 associated genes.
ATP2B1, ATP6AP1, ATP6AP2, ATP6V0A1, ATP6V0C, ATP6V0E2, ATP6V1B2, ATP6V1C1, ATP6V1E1, ATP6V1F, BCL2L1, BSN, CBARP, DGKI, DMXL2, DNM1L, DOC2A, DTNBP1, ICA1, LAMP5, LRRK2, MCTP1, OTOF, PRRT2, PTPRN2, PTPRS, RAB11B, RPH3A, SCAMP5, SEMA4C, SEPTIN8, SLC17A5, SLC17A6, SLC17A7, SLC17A8, SLC18A1, SLC18A2, SLC18A3, SLC18B1, SLC30A3, SLC35D3, SLC35F1, SLC35G2, SLC4A8, SLC5A7, SLC6A17, SLC9B2, SNAPIN, STX1A, SV2A, SV2B, SV2C, SVOP, SYNGR1, SYNGR2, SYNGR3, SYNPR, SYP, SYT1, SYT12, SYT2, SYT5, SYT6, SYT7, SYT9, TMEM163, TPRG1L, VAMP1, VAMP2, VAT1, ZNRF1
Agnuside
Agnuside is a benzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with the primary hydroxy group of aucubin. It is an iridoid glycoside found in several Vitex plants including Vitex agnus-castus. It has a role as a plant metabolite, an anti-inflammatory agent, a pro-angiogenic agent and a cyclooxygenase 2 inhibitor. It is a terpene glycoside, an iridoid monoterpenoid, a benzoate ester, a member of phenols, a beta-D-glucoside, a cyclopentapyran and a monosaccharide derivative. It is functionally related to an aucubin. Agnuside is a natural product found in Crescentia cujete, Vitex peduncularis, and other organisms with data available. See also: Chaste tree fruit (part of); Vitex negundo leaf (part of). Isolated from Vitex agnus-castus (agnus castus). Agnuside is found in herbs and spices and fruits. Agnuside is found in fruits. Agnuside is isolated from Vitex agnus-castus (agnus castus). Agnuside is a compound isolated from Vitex negundo, down-regulates pro-inflammatory mediators PGE2 and LTB4, and reduces the expression of cytokines, with anti-arthritic activity[1]. Agnuside is used in the study of asthma, inflammation, and angiogenic diseases. Agnuside is an orally active compound that can be extracted from Vitex negundo[1][2][3][4]. Agnuside is a compound isolated from Vitex negundo, down-regulates pro-inflammatory mediators PGE2 and LTB4, and reduces the expression of cytokines, with anti-arthritic activity[1].
Dihydromethysticin
Dihydromethysticin is found in beverages. Dihydromethysticin is isolated from Piper methysticum (kava). FDA advises against use of kava in food due to potential risk of severe liver damage (2002) Dihydromethysticin is one of the six major kavalactones found in the kava plant Dihydromethysticin is a member of 2-pyranones and an aromatic ether. Dihydromethysticin is a natural product found in Piper methysticum, Piper majusculum, and Aniba hostmanniana with data available. Dihydromethysticin is one of the six major kavalactones found in the kava plant; has marked activity on the induction of CYP3A23. Dihydromethysticin is one of the six major kavalactones found in the kava plant; has marked activity on the induction of CYP3A23.
Isobutylshikonin
Isobutylshikonin is a hydroxy-1,4-naphthoquinone. Isobutyrylshikonin is a natural product found in Lithospermum erythrorhizon with data available. Isobutylshikonin is a kind of shikonin pigments from hairy root culture of Lithospermum canescens[1].
Ginsenoside
Ginsenoside Rf is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 6 has been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid, a 20-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane. Ginsenoside Rf is a natural product found in Gynostemma pentaphyllum, Panax ginseng, and other organisms with data available. See also: Asian Ginseng (part of). A ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 6 has been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. Ginsenoside Rg1 is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding beta-D-glucopyranosides, and in which a double bond has been introduced at the 24-25 position. It has a role as a neuroprotective agent and a pro-angiogenic agent. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a tetracyclic triterpenoid, a ginsenoside and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane. Ginsenosides are a class of steroid glycosides, and triterpene saponins, found exclusively in the plant genus Panax (ginseng). Ginsenosides have been the target of research, as they are viewed as the active compounds behind the claims of ginsengs efficacy. Because ginsenosides appear to affect multiple pathways, their effects are complex and difficult to isolate. Rg1 Appears to be most abundant in Panax ginseng (Chinese/Korean Ginseng). It improves spatial learning and increase hippocampal synaptophysin level in mice, plus demonstrates estrogen-like activity. Ginsenoside RG1 is a natural product found in Panax vietnamensis, Panax ginseng, and Panax notoginseng with data available. See also: Asian Ginseng (part of); American Ginseng (part of); Panax notoginseng root (part of). A ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding beta-D-glucopyranosides, and in which a double bond has been introduced at the 24-25 position. D002491 - Central Nervous System Agents Ginsenoside Rf is a trace component of ginseng root. Ginsenoside Rf inhibits N-type Ca2+ channel. Ginsenoside Rf is a trace component of ginseng root. Ginsenoside Rf inhibits N-type Ca2+ channel. Ginsenoside Rg1 is one of the major active components of Panax ginseng. Ginsenoside Rg1 ameliorates the impaired cognitive function, displays promising effects by reducing cerebral Aβ levels. Ginsenoside Rg1 also reduces NF-κB nuclear translocation. Ginsenoside Rg1 is one of the major active components of Panax ginseng. Ginsenoside Rg1 ameliorates the impaired cognitive function, displays promising effects by reducing cerebral Aβ levels. Ginsenoside Rg1 also reduces NF-κB nuclear translocation.
Genipin
Genipin 1-beta-gentiobioside is a terpene glycoside. Genipin 1-gentiobioside is a natural product found in Gardenia jasminoides and Genipa americana with data available. Genipin 1-β-D-gentiobioside (Genipin 1-gentiobioside) is one of the most abundant and bioactive iridoid glycosides in Gardenia jasminoides Ellis, which possesses hepatoprotective, anti-inflammatory, antioxidant, and antithrombotic activities. Genipin 1-β-D-gentiobioside (Genipin 1-gentiobioside) is one of the most abundant and bioactive iridoid glycosides in Gardenia jasminoides Ellis, which possesses hepatoprotective, anti-inflammatory, antioxidant, and antithrombotic activities.
Sudan_I
C.i. solvent yellow 14 appears as dark reddish-yellow leaflets or orange powder. Slight odor. (NTP, 1992) Sudan I is a monoazo compound. It has a role as a dye. It is functionally related to a 2-naphthol. D009676 - Noxae > D002273 - Carcinogens D004396 - Coloring Agents CONFIDENCE standard compound; INTERNAL_ID 5651
Eleutheroside
Eleutheroside E is a lignan and a glycoside. Eleutheroside E is a natural product found in Eleutherococcus senticosus with data available. Eleutheroside E is an important component of Acanthopanax, which has anti-inflammatory and protective effects on ischemic heart. Eleutheroside E is an important component of Acanthopanax, which has anti-inflammatory and protective effects on ischemic heart.
Hocogenin
Hecogenin is a triterpenoid. Hecogenin is a natural product found in Yucca gloriosa, Allium rotundum, and other organisms with data available.
Phorbol
Phorbol is a white solid. (NTP, 1992) Phorbol is a diterpenoid with the structure of tigliane hydroxylated at C-4, -9, -12(beta), -13 and -20, with an oxo group at C-3 and unsaturation at the 1- and 6-positions. It is a tetracyclic diterpenoid, an enone, a cyclic ketone, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a hydride of a tigliane. Phorbol is a natural product found in Euphorbia tirucalli, Croton tiglium, and Rehmannia glutinosa with data available. Phorbol is a natural, plant-derived organic compound. It is a member of the tigliane family of diterpenes. Phorbol was first isolated in 1934 as the hydrolysis product of croton oil, which is derived from the seeds of the purging croton, Croton tiglium. The structure of phorbol was determined in 1967. It is very soluble in most polar organic solvents, as well as in water. Phorbol is a highly toxic diterpene, whose esters have important biological properties. Phorbol is a highly toxic diterpene, whose esters have important biological properties.
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].
Alisol
Alisol B is a triterpenoid. Alisol B is a natural product found in Alisma, Alisma plantago-aquatica, and other organisms with data available. Alisol B is a potentially novel therapeutic compound for bone disorders by targeting the differentiation of osteoclasts as well as their functions. IC50 Value: Target: In vitro: The in vitro cultured human renal tubular epithelial HK-2 cells were intervened with 5 ng/mL transforming growth factor-beta (TGF-beta), 0.1 micromol C3a, and 0.1 micromol C3a + 10 micromol alisol B, respectively. Exogenous C3a could induce renal tubular EMT. Alisol B was capable of suppressing C3a induced EMT [1]. Alisol-B strongly inhibited RANKL-induced osteoclast formation when added during the early stage of cultures, suggesting that alisol-B acts on osteoclast precursors to inhibit RANKL/RANK signaling. Among the RANK signaling pathways, alisol-B inhibited the phosphorylation of JNK, which are upregulated in response to RANKL in bone marrow macrophages, alisol-B also inhibited RANKL-induced expression of NFATc1 and c-Fos, which are key transcription factors for osteoclastogenesis. In addition, alisol-B suppressed the pit-forming activity and disrupted the actin ring formation of mature osteoclasts [2]. Alisol B induced calcium mobilization from internal stores, leading to autophagy through the activation of the CaMKK-AMPK-mammalian target of rapamycin pathway. Moreover, the disruption of calcium homeostasis induces endoplasmic reticulum stress and unfolded protein responses in alisol B-treated cells, leading to apoptotic cell death. Finally, by computational virtual docking analysis and biochemical assays, it was showed that the molecular target of alisol B is the sarcoplasmic/endoplasmic reticulum Ca(2+) ATPase [3]. In vivo: Alisol B is a potentially novel therapeutic compound for bone disorders by targeting the differentiation of osteoclasts as well as their functions. IC50 Value: Target: In vitro: The in vitro cultured human renal tubular epithelial HK-2 cells were intervened with 5 ng/mL transforming growth factor-beta (TGF-beta), 0.1 micromol C3a, and 0.1 micromol C3a + 10 micromol alisol B, respectively. Exogenous C3a could induce renal tubular EMT. Alisol B was capable of suppressing C3a induced EMT [1]. Alisol-B strongly inhibited RANKL-induced osteoclast formation when added during the early stage of cultures, suggesting that alisol-B acts on osteoclast precursors to inhibit RANKL/RANK signaling. Among the RANK signaling pathways, alisol-B inhibited the phosphorylation of JNK, which are upregulated in response to RANKL in bone marrow macrophages, alisol-B also inhibited RANKL-induced expression of NFATc1 and c-Fos, which are key transcription factors for osteoclastogenesis. In addition, alisol-B suppressed the pit-forming activity and disrupted the actin ring formation of mature osteoclasts [2]. Alisol B induced calcium mobilization from internal stores, leading to autophagy through the activation of the CaMKK-AMPK-mammalian target of rapamycin pathway. Moreover, the disruption of calcium homeostasis induces endoplasmic reticulum stress and unfolded protein responses in alisol B-treated cells, leading to apoptotic cell death. Finally, by computational virtual docking analysis and biochemical assays, it was showed that the molecular target of alisol B is the sarcoplasmic/endoplasmic reticulum Ca(2+) ATPase [3]. In vivo:
Furanodienone
Furanodienone is a germacrane sesquiterpenoid. (5E,9E)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one is a natural product found in Curcuma amada, Curcuma aeruginosa, and other organisms with data available. Isofuranodienone is a constituent of Curcuma zedoaria (zedoary). Constituent of Curcuma zedoaria (zedoary) Furanodienone is one of the major bioactive constituents derived from Rhizoma Curcumae. Furanodienone induced apoptosis[1]. Furanodienone is one of the major bioactive constituents derived from Rhizoma Curcumae. Furanodienone induced apoptosis[1].
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].
(S)-[8]-Gingerol
(8)-Gingerol is a beta-hydroxy ketone, a member of phenols and a monomethoxybenzene. (8)-Gingerol is a natural product found in Zingiber officinale with data available. See also: Ginger (part of). (S)-[8]-Gingerol is found in ginger. (S)-[8]-Gingerol is a constituent of ginger, the rhizome of Zingiber officinale. Constituent of ginger, the rhizome of Zingiber officinale. (S)-[8]-Gingerol is found in herbs and spices and ginger. 8-Gingerol, found in the rhizomes of ginger (Z. officinale) with oral bioavailability, activates TRPV1, with an EC50 of 5.0 μM. 8-Gingerol inhibits COX-2, and inhibits the growth of H. pylori in vitro[1][2]. 8-Gingerol, found in the rhizomes of ginger (Z. officinale) with oral bioavailability, activates TRPV1, with an EC50 of 5.0 μM. 8-Gingerol inhibits COX-2, and inhibits the growth of H. pylori in vitro[1][2].
Worenin
Worenine is an alkaloid.
(S)-4',5,7-Trihydroxy-6-prenylflavanone
6-prenylnaringenin is a trihydroxyflavanone having a structure of naringenin prenylated at C-6. It has a role as a T-type calcium channel blocker. It is a trihydroxyflavanone, a member of 4-hydroxyflavanones and a (2S)-flavan-4-one. It is functionally related to a (S)-naringenin. 6-Prenylnaringenin is a natural product found in Macaranga denticulata, Wyethia angustifolia, and other organisms with data available. (S)-4,5,7-Trihydroxy-6-prenylflavanone is found in alcoholic beverages. (S)-4,5,7-Trihydroxy-6-prenylflavanone is isolated from Humulus lupulus (hops). Isolated from Humulus lupulus (hops). 6-Prenylnaringenin is found in beer and alcoholic beverages. (2S)-6-Prenylnaringenin is the most efficient compound in forebrain. (2S)-6-Prenylnaringenin acts as a GABAA positive allosteric modulator at α+β- binding interface[1]. (2S)-6-Prenylnaringenin is the most efficient compound in forebrain. (2S)-6-Prenylnaringenin acts as a GABAA positive allosteric modulator at α+β- binding interface[1]. (2S)-6-Prenylnaringenin is the most efficient compound in forebrain. (2S)-6-Prenylnaringenin acts as a GABAA positive allosteric modulator at α+β- binding interface[1].
coniferylferulate
Coniferyl ferulate is a natural product found in Ligusticum striatum, Coreopsis venusta, and other organisms with data available. See also: Angelica sinensis root oil (part of). Coniferyl ferulate, a strong inhibitor of glutathione S-transferase (GST), reverses multidrug resistance and downregulates P-glycoprotein. Coniferyl ferulate shows strong inhibition of human placental GST with an IC50 of 0.3 μM. Coniferyl ferulate, a strong inhibitor of glutathione S-transferase (GST), reverses multidrug resistance and downregulates P-glycoprotein. Coniferyl ferulate shows strong inhibition of human placental GST with an IC50 of 0.3 μM.
friedelanol
Epi-Friedelanol is a triterpenoid. Epifriedelanol is a natural product found in Plenckia populnea, Quercus glauca, and other organisms with data available.
Bruceantin
Bruceantin is a triterpenoid. Bruceantin is a natural product found in Brucea javanica and Brucea antidysenterica with data available. Bruceantin is a triterpene quassinoid antineoplastic antibiotic isolated from the plant Brucea antidysenterica. Bruceantin inhibits the peptidyl transferase elongation reaction, resulting in decreased protein and DNA synthesis. Bruceantin also has antiamoebic and antimalarial activity. (NCI04) C274 - Antineoplastic Agent > C1931 - Antineoplastic Plant Product > C1974 - Quassinoid Agent C784 - Protein Synthesis Inhibitor C1907 - Drug, Natural Product Bruceantin (NSC165563) can be extracted from B. javanica and has inhibitory effects on B16 melanoma, colon cancer 38, L1210 and leukemia P388. Bruceantin (NSC165563) can be extracted from B. javanica and has inhibitory effects on B16 melanoma, colon cancer 38, L1210 and leukemia P388.
Gossypetin
Gossypetin is a hexahydroxyflavone having the hydroxy groups placed at the 3-, 3-, 4-, 5- 7- and 8-positions. It has a role as a plant metabolite. It is a 7-hydroxyflavonol and a hexahydroxyflavone. It is a conjugate acid of a gossypetin-3-olate and a gossypetin(1-). Gossypetin is a natural product found in Sedum brevifolium, Rhododendron stenophyllum, and other organisms with data available. See also: Primula veris flower (part of); Larrea tridentata whole (part of). A hexahydroxyflavone having the hydroxy groups placed at the 3-, 3-, 4-, 5- 7- and 8-positions.
Narciclasine
Narciclasine is a member of phenanthridines. It has a role as a metabolite. Narciclasine is a natural product found in Lycoris sanguinea, Lycoris squamigera, and other organisms with data available. A natural product found in Narcissus pseudonarcissus. Narciclasine is a plant growth modulator. Narciclasine modulates the Rho/Rho kinase/LIM kinase/cofilin signaling pathway, greatly increasing GTPase RhoA activity as well as inducing actin stress fiber formation in a RhoA-dependent manner.
Cis-Hydroxyproline
Cis 4-hydroxyproline, also known as L-allo-hydroxyproline or (2s,4s)-4-hydroxy-2-pyrrolidinecarboxylic acid, 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. Cis 4-hydroxyproline is soluble (in water) and a moderately acidic compound (based on its pKa). Cis 4-hydroxyproline can be found in a number of food items such as green bell pepper, wheat, nanking cherry, and oat, which makes cis 4-hydroxyproline a potential biomarker for the consumption of these food products. Cis-4-hydroxy-L-proline is l-Proline in which a hydrogen at the 4-position of the pyrrolidine ring is substituted by a hydroxy group (S-configuration). It has a role as a metabolite. It is a non-proteinogenic L-alpha-amino acid and a 4-hydroxyproline. It is a tautomer of a cis-4-hydroxy-L-proline zwitterion. A hydroxylated form of the imino acid proline. A deficiency in ASCORBIC ACID can result in impaired hydroxyproline formation. cis-4-Hydroxyproline is classified as a proline derivative. It is considered to be a soluble (in water), acidic compound. cis-4-Hydroxyproline can be found in numerous foods such as dills, green zucchinis, saskatoon berries, and Japanese pumpkins. L-Proline in which a hydrogen at the 4-position of the pyrrolidine ring is substituted by a hydroxy group (S-configuration). [Spectral] 4-Hydroxy-L-proline (exact mass = 131.05824) and L-Threonine (exact mass = 119.05824) and Taurine (exact mass = 125.01466) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. KEIO_ID H004 cis-4-Hydroxy-L-proline, a proline analogue, is an inhibitor of collagen production. cis-4-Hydroxy-L-proline could inhibit fibroblast growth by preventing the deposition of triple-helical collagen on the cell layer. cis-4-Hydroxy-L-proline also depresses the growth of primary N-nitrosomethylurea-induced rat mammary tumors[1][2][3][4]. cis-4-Hydroxy-L-proline, a proline analogue, is an inhibitor of collagen production. cis-4-Hydroxy-L-proline could inhibit fibroblast growth by preventing the deposition of triple-helical collagen on the cell layer. cis-4-Hydroxy-L-proline also depresses the growth of primary N-nitrosomethylurea-induced rat mammary tumors[1][2][3][4]. L-Hydroxyproline, one of the hydroxyproline (Hyp) isomers, is a useful chiral building block in the production of many pharmaceuticals. L-Hydroxyproline, one of the hydroxyproline (Hyp) isomers, is a useful chiral building block in the production of many pharmaceuticals.
3-Methylbenzaldehyde
3-Methylbenzaldehyde, also known as 3-tolylaldehyde, belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). 3-Methylbenzaldehyde exists in all living organisms, ranging from bacteria to humans. 3-Methylbenzaldehyde is a sweet, benzaldehyde, and cherry tasting compound. 3-Methylbenzaldehyde has been detected, but not quantified, in several different foods, such as sweet cherries, alcoholic beverages, garden tomato, coffee and coffee products, and tea. This could make 3-methylbenzaldehyde a potential biomarker for the consumption of these foods. A tolualdehyde compound with the methyl substituent at the 3-position.
M-tolualdehyde is a tolualdehyde compound with the methyl substituent at the 3-position. It has a role as a plant metabolite.
3-Methylbenzaldehyde is a natural product found in Aloe africana, Cichorium endivia, and other organisms with data available.
Flavouring ingredient. Component of FEMA 3068; see further under 4-Methylbenzaldehyde
Azulene
Azulene is a mancude carbobicyclic parent consisting of a cycloheptatriene and cyclopentadiene rings. It has a role as a plant metabolite and a volatile oil component. It is an ortho-fused bicyclic arene, a member of azulenes and a mancude carbobicyclic parent. Azulene is a natural product found in Anthemis cretica, Achillea millefolium, and other organisms with data available. Azulene is one of over 100 different polycyclic aromatic hydrocarbons (PAHs). PAHs are chemicals that are formed during the incomplete burning organic substances, such as fossil fuels. They are usually found as a mixture containing two or more of these compounds. (L10) A mancude carbobicyclic parent consisting of a cycloheptatriene and cyclopentadiene rings. D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Same as: D09768 Azulene (Cyclopentacycloheptene) is as an isomer of naphthalene with high anti-HIV activity. Azulene, isolated from the distillation of chamomile oil, is a scaffold in medicinal chemistry[1][2][3]. Azulene (Cyclopentacycloheptene) is as an isomer of naphthalene with high anti-HIV activity. Azulene, isolated from the distillation of chamomile oil, is a scaffold in medicinal chemistry[1][2][3].
Isovaleramide
Isovaleramide is a natural product found in Rhizoclonium hieroglyphicum with data available. C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent Isovaleramide is an anticonvulsant that modulates central nervous system activity.
Santonin
Alpha-santonin is a santonin that is 3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione substituted by methyl groups at positions 3, 5a and 9. It has a role as a plant metabolite. It is a botanical anti-fungal agent and a santonin. Santonin is a natural product found in Artemisia spicigera, Artemisia diffusa, and other organisms with data available. Anthelmintic isolated from the dried unexpanded flower heads of Artemisia maritima and other species of Artemisia found principally in Russian and Chinese Turkestan and the Southern Ural region. (From Merck, 11th ed.) See also: ... View More ... A santonin that is 3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione substituted by methyl groups at positions 3, 5a and 9. D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent ADP-ribose 1"-2" cyclic phosphate is a cyclic phosphate nucleotide that arises from tRNA processing. In eukaryotic cells, pre-tRNAs spliced by a pathway that produces a 3,5-phosphodiester, 2-phosphomonoester linkage contain a 2-phosphate group adjacent to the tRNA anticodon. This 2-phosphate is transferred to NAD to give adenosine diphosphate (ADP)-ribose 1", 2"-cyclic phosphate (Appr>p), which is subsequently metabolized to ADP-ribose 1-phosphate (Appr-1p). The latter reaction is catalyzed by a cyclic phosphodiesterase (CPDase). (PMID: 9148938). One molecule of ADP-ribose 1",2"-cyclic phosphate (Appr>p) is formed during each of the approximately 500 000 tRNA splicing events. [HMDB] Constituent of Physalis peruviana (Cape gooseberry). Withaperuvin F is found in fruits. Alkaloid found on the leaf surfaces of Brassica oleracea cv. botrytis (cauliflower) [DFC]. Cabbage identification factor 1 is found in brassicas. CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2267 INTERNAL_ID 2267; CONFIDENCE Reference Standard (Level 1) relative retention time with respect to 9-anthracene Carboxylic Acid is 0.918 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.917 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.915 [Raw Data] CB081_Santonin_pos_30eV_CB000033.txt [Raw Data] CB081_Santonin_pos_10eV_CB000033.txt [Raw Data] CB081_Santonin_pos_40eV_CB000033.txt [Raw Data] CB081_Santonin_pos_20eV_CB000033.txt [Raw Data] CB081_Santonin_pos_50eV_CB000033.txt Santonin is an active principle of the plant Artemisia cina, which is formely used to treat worms[1]. Santonin is an active principle of the plant Artemisia cina, which is formely used to treat worms[1].
(+)-Epicatechin
(+)-epicatechin is a catechin that is flavan carrying five hydroxy substituents at positions 3, 3, 4, 5 and 7 (the 2S,3S-stereoisomer). It has a role as a cyclooxygenase 1 inhibitor and a plant metabolite. It is a catechin and a polyphenol. It is an enantiomer of a (-)-epicatechin. (+)-Epicatechin is a natural product found in Gambeya perpulchra, Pavetta owariensis, and other organisms with data available. (+)-Epicatechin or ent-Epicatechin is one of the 4 catechin diastereoisomers. ent-Epicatechin is found in many foods, some of which are tea, apple, star fruit, and common buckwheat. A catechin that is flavan carrying five hydroxy substituents at positions 3, 3, 4, 5 and 7 (the 2S,3S-stereoisomer). (+)-Epicatechin is found in apple. (+)-Epicatechin or ent-Epicatechin is one of the 4 catechin diastereoisomers. C26170 - Protective Agent > C275 - Antioxidant Acquisition and generation of the data is financially supported in part by CREST/JST.
Uvaretin
Uvaretin is a member of the class of dihydrochalcones that is 1,3-diphenylpropan-1-one in which the phenyl group that is bonded to the carbonyl group is substituted by hydroxy groups at positions 2 and 4, an o-hydroxybenzyl group at position 3, and a methoxy group at position 6. A cytotoxic natural product found particularly in Uvaria acuminata and Uvaria chamae. It has a role as an antineoplastic agent and a plant metabolite. It is a resorcinol, an aromatic ether, a polyketide and a member of dihydrochalcones. Uvaretin is a natural product found in Desmos chinensis, Uvaria chamae, and other organisms with data available. A member of the class of dihydrochalcones that is 1,3-diphenylpropan-1-one in which the phenyl group that is bonded to the carbonyl group is substituted by hydroxy groups at positions 2 and 4, an o-hydroxybenzyl group at position 3, and a methoxy group at position 6. A cytotoxic natural product found particularly in Uvaria acuminata and Uvaria chamae.
Chamuvarin
Isouvaretin is a diarylheptanoid. Isouvaretin is a natural product found in Desmos chinensis, Uvaria chamae, and other organisms with data available.
Squalene
Squalene is an unsaturated aliphatic hydrocarbon (carotenoid) with six unconjugated double bonds found in human sebum (5\\\\%), fish liver oils, yeast lipids, and many vegetable oils (e.g. palm oil, cottonseed oil, rapeseed oil). Squalene is a volatile component of the scent material from Saguinus oedipus (cotton-top tamarin monkey) and Saguinus fuscicollis (saddle-back tamarin monkey) (Hawleys Condensed Chemical Reference). Squalene is a component of adult human sebum that is principally responsible for fixing fingerprints (ChemNetBase). It is a natural organic compound originally obtained for commercial purposes primarily from shark liver oil, though there are botanical sources as well, including rice bran, wheat germ, and olives. All higher organisms produce squalene, including humans. It is a hydrocarbon and a triterpene. Squalene is a biochemical precursor to the whole family of steroids. Oxidation of one of the terminal double bonds of squalene yields 2,3-squalene oxide which undergoes enzyme-catalyzed cyclization to afford lanosterol, which is then elaborated into cholesterol and other steroids. Squalene is a low-density compound often stored in the bodies of cartilaginous fishes such as sharks, which lack a swim bladder and must therefore reduce their body density with fats and oils. Squalene, which is stored mainly in the sharks liver, is lighter than water with a specific gravity of 0.855 (Wikipedia) Squalene is used as a bactericide. It is also an intermediate in the manufacture of pharmaceuticals, rubber chemicals, and colouring materials (Physical Constants of Chemical Substances). Trans-squalene is a clear, slightly yellow liquid with a faint odor. Density 0.858 g / cm3. Squalene is a triterpene consisting of 2,6,10,15,19,23-hexamethyltetracosane having six double bonds at the 2-, 6-, 10-, 14-, 18- and 22-positions with (all-E)-configuration. It has a role as a human metabolite, a plant metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. Squalene is originally obtained from shark liver oil. It is a natural 30-carbon isoprenoid compound and intermediate metabolite in the synthesis of cholesterol. It is not susceptible to lipid peroxidation and provides skin protection. It is ubiquitously distributed in human tissues where it is transported in serum generally in association with very low density lipoproteins. Squalene is investigated as an adjunctive cancer therapy. Squalene is a natural product found in Ficus septica, Garcinia multiflora, and other organisms with data available. squalene is a metabolite found in or produced by Saccharomyces cerevisiae. A natural 30-carbon triterpene. See also: Olive Oil (part of); Shark Liver Oil (part of). A triterpene consisting of 2,6,10,15,19,23-hexamethyltetracosane having six double bonds at the 2-, 6-, 10-, 14-, 18- and 22-positions with (all-E)-configuration. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Squalene is an intermediate product in the synthesis of cholesterol, and shows several pharmacological properties such as hypolipidemic, hepatoprotective, cardioprotective, antioxidant, and antitoxicant activity. Squalene also has anti-fungal activity and can be used for the research of Trichophyton mentagrophytes research[2]. Squalene is an intermediate product in the synthesis of cholesterol, and shows several pharmacological properties such as hypolipidemic, hepatoprotective, cardioprotective, antioxidant, and antitoxicant activity. Squalene also has anti-fungal activity and can be used for the research of Trichophyton mentagrophytes research[2].
4-Hydroxy-3-methoxybenzenemethanol
4-Hydroxy-3-methoxybenzenemethanol, also known as 4-hydroxy-3-methoxybenzyl alcohol or 3-methoxy-4-hydroxybenzyl alcohol, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 4-Hydroxy-3-methoxybenzenemethanol is a drug. 4-Hydroxy-3-methoxybenzenemethanol is a sweet, anise, and balsam tasting compound. 4-hydroxy-3-methoxybenzenemethanol has been detected, but not quantified, in fruits and herbs and spices. This could make 4-hydroxy-3-methoxybenzenemethanol a potential biomarker for the consumption of these foods. Vanillyl alcohol is a monomethoxybenzene that is 2-methoxyphenol substituted by a hydroxymethyl group at position 4. It has a role as a plant metabolite. It is a member of guaiacols and a member of benzyl alcohols. Vanillyl alcohol has been used in trials studying the treatment of Smoking. Vanillyl alcohol is a natural product found in Artemisia rutifolia, Euglena gracilis, and other organisms with data available. Constituent of Capsicum subspecies; flavouring ingredient. 4-Hydroxy-3-methoxybenzenemethanol is found in herbs and spices and fruits. A monomethoxybenzene that is 2-methoxyphenol substituted by a hydroxymethyl group at position 4. Vanillyl alcohol (p-(Hydroxymethyl)guaiacol), derived from vanillin, is a phenolic alcohol and is used as a flavoring agent in foods and beverages[1]. Vanillyl alcohol (p-(Hydroxymethyl)guaiacol), derived from vanillin, is a phenolic alcohol and is used as a flavoring agent in foods and beverages[1].
Arecaidine
Arecaidine is a citraconoyl group. Arecaidine, a pyridine alkaloid, is a potent GABA uptake inhibitor. Arecaidine is a substrate of H+-coupled amino acid transporter 1 (PAT1, SLC36A1) and competitively inhibits L-proline uptake[1][2]. Arecaidine, a pyridine alkaloid, is a potent GABA uptake inhibitor. Arecaidine is a substrate of H+-coupled amino acid transporter 1 (PAT1, SLC36A1) and competitively inhibits L-proline uptake[1][2]. Arecaidine, a pyridine alkaloid, is a potent GABA uptake inhibitor. Arecaidine is a substrate of H+-coupled amino acid transporter 1 (PAT1, SLC36A1) and competitively inhibits L-proline uptake[1][2].
beta-Carotinal
8-apo-beta,psi-caroten-8-al is an apo carotenoid triterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8-position. It is an enal and an apo carotenoid triterpenoid. Apocarotenal is a natural product found in Dracaena draco, Palisota barteri, and other organisms with data available. Constituent of orange peel, spinach, marigolds and egg yolks. Colour additive. beta-Carotinal is found in many foods, some of which are eggs, green vegetables, sweet orange, and citrus. beta-Carotinal is found in citrus. beta-Carotinal is a constituent of orange peel, spinach, marigolds and egg yolks. Colour additive. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids β-Apo-8'-carotenal (Apocarotenal), a provitamin A carotenoid, is an inducer of CYPlA1 and CYPlA2 in rat. β-Apo-8'-carotenal is present in many fruits and vegetables[1]. β-Apo-8'-carotenal (Apocarotenal), a provitamin A carotenoid, is an inducer of CYPlA1 and CYPlA2 in rat. β-Apo-8'-carotenal is present in many fruits and vegetables[1].
Cycloartenol
Cycloartenol is found in alcoholic beverages. Cycloartenol is a constituent of Artocarpus integrifolia fruits and Solanum tuberosum (potato) Cycloartenol is a sterol precursor in photosynthetic organisms and plants. The biosynthesis of cycloartenol starts from the triterpenoid squalene. Its structure is also related to triterpenoid lanosterol Cycloartenol is a pentacyclic triterpenoid, a 3beta-sterol and a member of phytosterols. It has a role as a plant metabolite. It derives from a hydride of a lanostane. Cycloartenol is a natural product found in Euphorbia nicaeensis, Euphorbia boetica, and other organisms with data available. Constituent of Artocarpus integrifolia fruits and Solanum tuberosum (potato)
Gardoside
Gardoside is a glycoside. Gardoside is a natural product found in Plantago atrata, Gardenia jasminoides, and other organisms with data available.
Retronecine
Retronecine is a member of pyrrolizines. Retronecine is a natural product found in Senecio nebrodensis, Lappula spinocarpos, and other organisms with data available. Retronecine is a pyrrolizidine alkaloid found in a variety of plants in the genera Senecio and Crotalaria, and the family Boraginaceae. It is the most common central core for other pyrrolizidine alkaloids. Origin: Plant; SubCategory_DNP: Alkaloids derived from ornithine, Pyrrolizidine alkaloids
2-Hydroxyacetophenone
2-Hydroxyacetophenone is a principal root volatile of the Carissa edulis[1]. 2-Hydroxyacetophenone shows inhibitory effects on infection of HIV/SARS-CoV S pseudovirus with an IC50 of 1.8 mM[2]. 2-Hydroxyacetophenone is a principal root volatile of the Carissa edulis[1]. 2-Hydroxyacetophenone shows inhibitory effects on infection of HIV/SARS-CoV S pseudovirus with an IC50 of 1.8 mM[2].
2-Hydroxycinnamic acid
2-coumaric acid, also known as o-coumaric acid, is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 2-coumarate. It is a hydroxycinnamic acid, an organic compound that is a hydroxy derivative of cinnamic acid. There are three isomers of coumaric acids: o-coumaric acid, m-coumaric acid, and p-coumaric acid, that differ by the position of the hydroxy substitution of the phenyl group. 2-Hydroxycinnamic acid belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. 2-Hydroxycinnamic acid exists in all living organisms, ranging from bacteria to humans. 2-Hydroxycinnamic acid has been found in a few different foods, such as corns, hard wheats, and olives and in a lower concentration in pomegranates, american cranberries, and peanuts. 2-Hydroxycinnamic acid has also been detected, but not quantified in several different foods, such as carrots, soy beans, ryes, rye bread, and turmerics. Coumaric acid is a hydroxycinnamic acid, an organic compound that is a hydroxy derivative of cinnamic acid. There are three isomers, o-coumaric acid, m-coumaric acid, and p-coumaric acid, that differ by the position of the hydroxy substitution of the phenyl group. p-Coumaric acid is the most abundant isomer of the three in nature. o-Coumaric acid is found in many foods, some of which are common wheat, date, bilberry, and corn. 2-coumaric acid is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 2-coumarate. 2-Hydroxycinnamic acid is a natural product found in Mikania glomerata, Coffea arabica, and other organisms with data available. See also: Ipomoea aquatica leaf (part of). The trans-isomer of 2-coumaric acid. o-Coumaric acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=583-17-5 (retrieved 2024-07-01) (CAS RN: 583-17-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
Paraxanthine
Paraxanthine, also known as p-xanthine, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Paraxanthine exists in all living organisms, ranging from bacteria to humans. Within humans, paraxanthine participates in a number of enzymatic reactions. In particular, paraxanthine and formaldehyde can be biosynthesized from caffeine; which is catalyzed by the enzyme cytochrome P450 1A2. In addition, paraxanthine and acetyl-CoA can be converted into 5-acetylamino-6-formylamino-3-methyluracil through its interaction with the enzyme arylamine N-acetyltransferase 2. In humans, paraxanthine is involved in caffeine metabolism. 1,7-dimethylxanthine (paraxanthine) is the preferential path of caffeine metabolism in humans. Acquisition and generation of the data is financially supported in part by CREST/JST. Paraxanthine, a caffeine metabolite, provides protection against Dopaminergic cell death via stimulation of Ryanodine Receptor Channels.
Fluroxypyr
D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals CONFIDENCE standard compound; EAWAG_UCHEM_ID 134 CONFIDENCE standard compound; INTERNAL_ID 56; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3625; ORIGINAL_PRECURSOR_SCAN_NO 3623 CONFIDENCE standard compound; INTERNAL_ID 56; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3620; ORIGINAL_PRECURSOR_SCAN_NO 3616 CONFIDENCE standard compound; INTERNAL_ID 56; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3623; ORIGINAL_PRECURSOR_SCAN_NO 3619 CONFIDENCE standard compound; INTERNAL_ID 56; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3622; ORIGINAL_PRECURSOR_SCAN_NO 3618
BAS 490 F
D010575 - Pesticides > D005659 - Fungicides, Industrial > D000073739 - Strobilurins D016573 - Agrochemicals CONFIDENCE standard compound; EAWAG_UCHEM_ID 154 Kresoxim-methyl (BAS 490 F), a Strobilurin-based fungicide, inhibits the respiration at the complex III (cytochrome bc1 complex). Kresoxim-methyl binds to complex III from yeast with an apparent Kd of 0.07 μM proving a high affinity for this enzyme[1][2].
Pirimicarb
CONFIDENCE standard compound; INTERNAL_ID 44; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6664; ORIGINAL_PRECURSOR_SCAN_NO 6663 CONFIDENCE standard compound; INTERNAL_ID 44; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6584; ORIGINAL_PRECURSOR_SCAN_NO 6582 CONFIDENCE standard compound; INTERNAL_ID 44; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6632; ORIGINAL_PRECURSOR_SCAN_NO 6631 CONFIDENCE standard compound; INTERNAL_ID 44; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6671; ORIGINAL_PRECURSOR_SCAN_NO 6669 CONFIDENCE standard compound; INTERNAL_ID 44; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6662; ORIGINAL_PRECURSOR_SCAN_NO 6661 CONFIDENCE standard compound; INTERNAL_ID 44; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6612; ORIGINAL_PRECURSOR_SCAN_NO 6610 C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor CONFIDENCE standard compound; EAWAG_UCHEM_ID 2711 CONFIDENCE standard compound; INTERNAL_ID 8417 CONFIDENCE standard compound; INTERNAL_ID 4039 CONFIDENCE standard compound; INTERNAL_ID 2577 D010575 - Pesticides > D007306 - Insecticides KEIO_ID P177; [MS3] KO009152 KEIO_ID P177; [MS3] KO009153 KEIO_ID P177; [MS2] KO009151 D016573 - Agrochemicals KEIO_ID P177
D-alpha-Aminobutyric acid
D-alpha-Aminobutyric acid (AABA), also known as alpha-aminobutyrate, (R)-2-aminobutanoic acid or D-homoalanine, belongs to the class of organic compounds known as D-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom. D-alpha-aminobutyric acid is an optically active form of alpha-aminobutyric acid having D-configuration. It is an enantiomer of a L-alpha-aminobutyric acid and a non-proteinogenic amino acid. Alpha-aminobutyric acid is one of the three isomers of aminobutyric acid. The two others are the neurotransmitter Gamma-Aminobutyric acid (GABA) and Beta-Aminobutyric acid (BABA) which is known for inducing plant disease resistance. Optically active organic compounds found in meteorites typically exist in racemic form, yet life on Earth has almost exclusively selected for L- over D-enantiomers of amino acids. D-enantiomers of non-proteinogenic amino acids are known to inhibit aerobic microorganisms. D-alpha-aminobutyric acid has been shown to inhibit microbial iron reduction by a number of Geobacter strains including Geobacter bemidjiensis, Geobacter metallireducens and Geopsychrobacter electrodiphilus (PMID: 25695622). D-alpha-Aminobutyric acid is a known substrate of D-amino acid oxidase (PMID: 6127341). Constituent of seedlings of Glycine max (soybean), Dolichos lablab (hyacinth bean), Canavalia gladiata (swordbean), Arachis hypogaea (peanut), Pisum sativum (pea), Phaseolus vulgaris (kidney bean) and Vigna sesquipedalis (asparagus bean) after hydrolysis D(-)-2-Aminobutyric acid is a substrate of D-amino acid oxidase. D(-)-2-Aminobutyric acid is a substrate of D-amino acid oxidase.
1-Methylxanthine
1-Methylxanthine is one of the major metabolites of caffeine in humans. The oxidation of 1-methylxanthine to 1-methyluric acid occurs so rapidly that the parent compound could not be detected in plasma, and only low concentrations could be detected in the brain (PMID: 28863020). 1-methylxanthine is the major metabolites of caffeine in the human. The oxidation of 1-methylxanthine to 1-methyluric acid occurred so rapidly that the parent compound could not be detected in plasma, and only low concentrations could be detected in brain. (PMID: 28863020 [HMDB] 1-Methylxanthine, a caffeine derivative, is an essential human urinary metabolite of caffeine and theophylline (1,3-dimethylxanthine, TP)[1]. 1-Methylxanthine enhances the radiosensitivity of tumor cells[2]. 1-Methylxanthine, a caffeine derivative, is an essential human urinary metabolite of caffeine and theophylline (1,3-dimethylxanthine, TP)[1]. 1-Methylxanthine enhances the radiosensitivity of tumor cells[2].
2-Amino-6-[(1R,2S)-1,2,3-trihydroxypropyl]-7,8-dihydro-3H-pteridin-4-one
7,8-Dihydroneopterin, an inflammation marker, induces cellular apoptosis in astrocytes and neurons via enhancement of nitric oxide synthase (iNOS) expression. 7,8-Dihydroneopterin can be used in the research of neurodegenerative diseases[1].
L-Threoneopterin
L-Threoneopterin is a catabolic product of GTP. It is synthesized by macrophages upon stimulation by interferon-gamma. It is used as a marker of HIV infection. It belongs to the chemical group known as pterins. Neopterin is a pteridine derivative present in body fluids; elevated levels result from immune system activation, malignant disease, allograft rejection, and viral infections (From Stedman, 26th ed). Neopterin also serves as a precursor in the biosynthesis of biopterin. Neopterin is a catabolic product of GTP. It is synthesised by macrophages upon stimulation with interferon-gamma. It is used as a marker of HIV infection. It belongs to the chemical group known as pterins.A pteridine derivative present in body fluids; elevated levels result from immune system activation, malignant disease, allograft rejection, and viral infections. (From Stedman, 26th ed) Neopterin also serves as a precursor in the biosynthesis of biopterin. [HMDB] Neopterin (D-(+)-Neopterin), a catabolic product of guanosine triphosphate (GTM), serves as a marker of cellular immune system activation.
Dethiobiotin
Dethiobiotin is a synthetic metabolite that mimic the effects of biotin on gene expression and thus have biotin-like activities. In mammals, biotin serves as a coenzyme for carboxylases such as propionyl-CoA carboxylase. (PMID 12730407) [HMDB]. Dethiobiotin is found in many foods, some of which are agave, garden onion, lime, and black mulberry. Dethiobiotin is a synthetic metabolite that mimic the effects of biotin on gene expression and thus have biotin-like activities. In mammals, biotin serves as a coenzyme for carboxylases such as propionyl-CoA carboxylase. (PMID 12730407). D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D050258 - Mitosis Modulators > D008934 - Mitogens KEIO_ID D075; [MS3] KO009104 KEIO_ID D075; [MS2] KO009103 KEIO_ID D075 D-Desthiobiotin is a biotin derivative used in affinity chromatography and protein chromatography. D-Desthiobiotin also can be used for protein and cell labeling, detection and isolation[1].
Debrisoquine
Debrisoquine is an adrenergic neuron-blocking drug. Genetic and environmental factors are determinants of the interindividual and interethnic variability in drug metabolism. Thus, interethnic differences in debrisoquine hydroxylation polymorphism (Cytochrome p450, subfamily IID, polypeptide 6, CYP2D6) might be partly responsible for the variation in haloperidol disposition between races. The influence of tobacco, ethanol, caffeine, gender, and oral contraceptive use on the debrisoquine metabolic ratio (MR) has been analyzed in panels of healthy volunteers. About 5-10\\% of European white population has a genetically determinant defect of the CYP2D6, one of the enzymes of cytochrome P-450. This defect leads to the impaired metabolism of many drugs including various psychopharmacological agents. The measurement of the hydroxylation of debrisoquine is a laboratory test which allows identifying such an individual. Patients who show an impaired hydroxylation of debrisoquine usually demonstrate severe side effects and poor outcome of psychopharmacotherapy. In practice, knowledge of a patients debrisoquine metabolic phenotype is an advantage when prescribing tricyclic antidepressants and neuroleptics, as the drug concentration will be considerably higher in slow metabolisers than in the average patient. (PMID: 8839686, 1738265, 7878155) [HMDB] Debrisoquine is an adrenergic neuron-blocking drug. Genetic and environmental factors are determinants of the interindividual and interethnic variability in drug metabolism. Thus, interethnic differences in debrisoquine hydroxylation polymorphism (Cytochrome p450, subfamily IID, polypeptide 6, CYP2D6) might be partly responsible for the variation in haloperidol disposition between races. The influence of tobacco, ethanol, caffeine, gender, and oral contraceptive use on the debrisoquine metabolic ratio (MR) has been analyzed in panels of healthy volunteers. About 5-10\\% of European white population has a genetically determinant defect of the CYP2D6, one of the enzymes of cytochrome P-450. This defect leads to the impaired metabolism of many drugs including various psychopharmacological agents. The measurement of the hydroxylation of debrisoquine is a laboratory test which allows identifying such an individual. Patients who show an impaired hydroxylation of debrisoquine usually demonstrate severe side effects and poor outcome of psychopharmacotherapy. In practice, knowledge of a patients debrisoquine metabolic phenotype is an advantage when prescribing tricyclic antidepressants and neuroleptics, as the drug concentration will be considerably higher in slow metabolisers than in the average patient. (PMID: 8839686, 1738265, 7878155). C - Cardiovascular system > C02 - Antihypertensives > C02C - Antiadrenergic agents, peripherally acting > C02CC - Guanidine derivatives C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents COVID info from COVID-19 Disease Map ATC code: C02CC04 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Guanidinosuccinic acid
Guanidinosuccinic acid (GSA) has been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID:22626821). It is one of the earliest uremic toxins isolated and its toxicity identified. Its metabolic origins show that it arose from the oxidation of argininosuccinic acid (ASA) by free radicals. The stimulus for this oxidation, occurring optimally in the presence of the failed kidney, is the rising level of urea which, through enzyme inhibition, results in a decline in hepatic levels of the semi-essential amino acid, arginine. It is further noted that concentrations of GSA in both serum and urine decline sharply in animals and humans exposed to the essential amino acid, methionine. Uremic patients suffer from a defective ability to generate methyl groups due to anorexia, dietary restrictions and renal protein leakage. This leads to the accumulation of homocysteine, a substance known to produce vascular damage. Even in healthy subjects intake of choline together with methionine is insufficient to satisfy total metabolic requirements for methyl groups. In end-stage renal disease, therefore, protein restriction contributes to the build-up of toxins in uremia. Replacement using specific amino acid mixtures should be directed toward identified deficiencies and adequacy monitored by following serum levels of the related toxins, in this case GSA and homocysteine. (PMID 12701806). Guanidinosuccinic acid (GSA) is one of the earliest uremic toxins isolated and its toxicity identified. Its metabolic origins show that it arose from the oxidation of argininosuccinic acid (ASA) by free radicals. The stimulus for this oxidation, occurring optimally in the presence of the failed kidney, is the rising level of urea which, through enzyme inhibition, results in a decline in hepatic levels of the semi-essential amino acid, arginine. It is further noted that concentrations of GSA in both serum and urine decline sharply in animals and humans exposed to the essential amino acid, methionine. Uremic patients suffer from a defective ability to generate methyl groups due to anorexia, dietary restrictions and renal protein leakage. This leads to the accumulation of homocysteine, a substance known to produce vascular damage. Even in healthy subjects intake of choline together with methionine is insufficient to satisfy total metabolic requirements for methyl groups. In end-stage renal disease, therefore, protein restriction contributes to the build-up of toxins in uremia. Replacement using specific amino acid mixtures should be directed toward identified deficiencies and adequacy monitored by following serum levels of the related toxins, in this case GSA and homocysteine. (PMID 12701806) [HMDB] Guanidinosuccinic acid is a nitrogenous metabolite.
L-2,4-diaminobutyric acid
L-3-Amino-isobutanoic acid is a component of branched-chain amino acid biosynthesis and metabolism. It can also be used in pyrimidine metabolism. L-3-Amino-isobutanoic acid is produced from S-methylmalonate semialdehyde by the enzyme 4-aminobutyrate aminotransferase. KEIO_ID D038 L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro. L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro.
L-Aspartic acid
Aspartic acid (Asp), also known as L-aspartic acid or as aspartate, the name of its anion, is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (–NH2) and carboxyl (–COOH) functional groups, along with a side chain (R group) specific to each amino acid. L-aspartic acid is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Aspartic acid is found in all organisms ranging from bacteria to plants to animals. It is classified as an acidic, charged (at physiological pH), aliphatic amino acid. In humans, aspartic acid is a nonessential amino acid derived from glutamic acid by enzymes using vitamin B6. However, in the human body, aspartate is most frequently synthesized through the transamination of oxaloacetate. A non-essential amino acid is an amino acid that can be synthesized from central metabolic pathway intermediates in humans and is not required in the diet. As its name indicates, aspartic acid is the carboxylic acid analog of asparagine. The D-isomer of aspartic acid (D-aspartic acid) is one of two D-amino acids commonly found in mammals. Aspartic acid was first discovered in 1827 by Auguste-Arthur Plisson and Étienne Ossian Henry by hydrolysis of asparagine, which had been isolated from asparagus juice in 1806. Aspartate has many biochemical roles. It is a neurotransmitter, a metabolite in the urea cycle and it participates in gluconeogenesis. It carries reducing equivalents in the malate-aspartate shuttle, which utilizes the ready interconversion of aspartate and oxaloacetate, which is the oxidized (dehydrogenated) derivative of malic acid. Aspartate donates one nitrogen atom in the biosynthesis of inosine, the precursor to the purine bases which are key to DNA biosynthesis. In addition, aspartic acid acts as a hydrogen acceptor in a chain of ATP synthase. Aspartic acid is a major excitatory neurotransmitter, which is sometimes found to be increased in epileptic and stroke patients. It is decreased in depressed patients and in patients with brain atrophy. As a neurotransmitter, aspartic acid may provide resistance to fatigue and thus lead to endurance, although the evidence to support this idea is not strong (Wikipedia). Aspartic acid supplements are being evaluated. Five grams can raise blood levels. Magnesium and zinc may be natural inhibitors of some of the actions of aspartic acid. Aspartic acid, when chemically coupled with the amino acid D-phenylalanine, is a part of a natural sweetener, aspartame. This sweetener is an advance in artificial sweeteners, and is probably safe in normal doses to all except phenylketonurics. Aspartic acid may be a significant immunostimulant of the thymus and can protect against some of the damaging effects of radiation. Aspartic acid is found in higher abundance in: oysters, luncheon meats, sausage meat, wild game, sprouting seeds, oat flakes, avocado, asparagus, young sugarcane, and molasses from sugar beets. [Spectral] L-Aspartate (exact mass = 133.03751) and Taurine (exact mass = 125.01466) and L-Asparagine (exact mass = 132.05349) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] L-Aspartate (exact mass = 133.03751) and L-Threonine (exact mass = 119.05824) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. L-Aspartic acid is is an amino acid, shown to be a suitable proagent for colon-specific agent deliverly. L-Aspartic acid is is an amino acid, shown to be a suitable proagent for colon-specific agent deliverly.
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
Pirimiphos-methyl
CONFIDENCE standard compound; INTERNAL_ID 4028 CONFIDENCE standard compound; INTERNAL_ID 2575 CONFIDENCE standard compound; INTERNAL_ID 8410 D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
Bufotenin
A hallucinogenic serotonin analog found in frog or toad skins, mushrooms, higher plants, and mammals, especially in the brains, plasma, and urine of schizophrenics. Bufotenin has been used as a tool in CNS studies and misused as a psychedelic. Bufotenin (5-OH-DMT), is a tryptamine related to the neurotransmitter serotonin. It is an alkaloid found in the skin of some species of toads; in mushrooms, higher plants, and mammals. Bufotenin is a chemical constituent in the venom and eggs of several species of toads belonging to the Bufo genus, but most notably in the Colorado River toad (Bufo alvarius) as it is the only toad species in which bufotenin is present in large enough quantities for a psychoactive effect. Extracts of toad venom, containing bufotenin and other bioactive compounds, have been used in some traditional medicines (probably derived from Bufo gargarizans), which has been used medicinally for centuries in China. Bufotenin is a constituent of the seeds of Anadenanthera colubrina and Anadenanthera peregrina trees. Anadenanthera seeds have been used as an ingredient in psychedelic snuff preparations by indigenous cultures of the Caribbean, Central and South America. D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D006213 - Hallucinogens D009676 - Noxae > D011042 - Poisons > D014688 - Venoms
Tridemorph
Systemic eradicant cereal fungicide Tridemorph is a fungicide. It was developed in the 1960s by the German multinational BASF who sell tridemorph under the trade name Calixin. It is used to control the fungus Erysiphe graminis in cereals, Mycosphaerella species in bananas, and Caticum solmonicolor in tea. Tridemorph is applied onto many crops across the world, but very little data on usage and production is in the public domain. In high doses it has been shown to have teratogenic effects. These effect are manifested in edemas, hemorrhages, hematomas, abnormal development of the brain (hydrocephalia), visceral cranium (micrognathia, cleft palate) and genitourinary system (hydronephrosis), in decreased size of pelvic bones, shoulder girdle, front and hind limbs, etc. (PMID 7324433
Methyl red
D004396 - Coloring Agents CONFIDENCE standard compound; INTERNAL_ID 502; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9367; ORIGINAL_PRECURSOR_SCAN_NO 9363 CONFIDENCE standard compound; INTERNAL_ID 502; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9443; ORIGINAL_PRECURSOR_SCAN_NO 9441 CONFIDENCE standard compound; INTERNAL_ID 502; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9445; ORIGINAL_PRECURSOR_SCAN_NO 9443 CONFIDENCE standard compound; INTERNAL_ID 502; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9467; ORIGINAL_PRECURSOR_SCAN_NO 9462 CONFIDENCE standard compound; INTERNAL_ID 502; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9471; ORIGINAL_PRECURSOR_SCAN_NO 9469 CONFIDENCE standard compound; INTERNAL_ID 502; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9503; ORIGINAL_PRECURSOR_SCAN_NO 9501
Dihydrobiopterin
Dihydrobiopterin, also known as BH2, 7,8-dihydrobiopterin, L-erythro-7,8-dihydrobiopterin, quinonoid dihydrobiopterin or q-BH2, belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. Dihydrobiopterin is also classified as a pteridine. Pteridines are aromatic compounds composed of fused pyrimidine and pyrazine rings. Dihydrobiopterin is produced during the synthesis of neurotransmitters L-DOPA, dopamine, norepinephrine and epinephrine. It is restored to the required cofactor tetrahydrobiopterin via the NADPH-dependant reduction of dihydrobiopterin reductase. Dihydrobiopterin can also be converted to tetrahydrobiopterin by nitric oxide synthase (NOS) which is catalyzed by the flavoprotein "diaphorase" activity of NOS. This activity is located on the reductase (C-terminal) domain of NOS, whereas the high affinity tetrahydrobiopterin site involved in NOS activation is located on the oxygenase (N-terminal) domain (PMID: 8626754). Sepiapterin reductase (SPR) is another enzyme that plays a role in the production of dihydrobiopterin. SPR catalyzes the reduction of sepiapterin to dihydrobiopterin (BH2), the precursor for tetrahydrobiopterin (BH4). BH4 is a cofactor critical for nitric oxide biosynthesis and alkylglycerol and aromatic amino acid metabolism (PMID: 25550200). Dihydrobiopterin is known to be synthesized in several parts of the body, including the pineal gland. Dihydrobiopterin exists in all eukaryotes, ranging from yeast to humans. In humans, dihydrobiopterin is involved in several metabolic disorders including dihydropteridine reductase (DHPR) deficiency. DHPR deficiency is a severe form of hyperphenylalaninemia (HPA) due to impaired regeneration of tetrahydrobiopterin (BH4) leading to decreased levels of neurotransmitters (dopamine, serotonin) and folate in cerebrospinal fluid, and causing neurological symptoms such as psychomotor delay, hypotonia, seizures, abnormal movements, hypersalivation, and swallowing difficulties. Dihydrobiopterin is also associated with another metabolic disorder known as sepiapterin reductase deficiency (SRD). Sepiapterin reductase catalyzes the (NADP-dependent) reduction of carbonyl derivatives, including pteridines, and plays an important role in tetrahydrobiopterin biosynthesis. Low dihydrofolate reductase activity in the brain leads to the accumulation of dihydrobiopterin, which in turn, inhibits tyrosine and tryptophan hydroxylases. This uncouples neuronal nitric oxide synthase, leading to neurotransmitter deficiencies and neuronal cell death. SRD is characterized by low cerebrospinal fluid neurotransmitter levels and the presence of elevated cerebrospinal fluid dihydrobiopterin. SRD is characterized by motor delay, axial hypotonia, language delay, diurnal fluctuation of symptoms, dystonia, weakness, oculogyric crises, dysarthria, parkinsonian signs and hyperreflexia. Dihydrobiopterin (BH2) is an oxidation product of tetrahydrobiopterin. Tetrahydrobiopterin is a natural occurring cofactor of the aromatic amino acid hydroxylase and is involved in the synthesis of tyrosine and the neurotransmitters dopamine and serotonin. Tetrahydrobiopterin is also essential for nitric oxide synthase catalyzed oxidation of L-arginine to L-citrulline and nitric oxide. [HMDB] 7,8-Dihydro-L-biopterin is an oxidation product of tetrahydrobiopterin.
Eprosartan
Eprosartan is an angiotensin II receptor antagonist used for the treatment of high blood pressure. It acts on the renin-angiotensin system in two ways to decrease total peripheral resistance. First, it blocks the binding of angiotensin II to AT1 receptors in vascular smooth muscle, causing vascular dilatation. Second, it inhibits sympathetic norepinephrine production, further reducing blood pressure. C - Cardiovascular system > C09 - Agents acting on the renin-angiotensin system > C09C - Angiotensin ii receptor blockers (arbs), plain > C09CA - Angiotensin ii receptor blockers (arbs), plain C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C66930 - Angiotensin II Receptor Antagonist D057911 - Angiotensin Receptor Antagonists > D057912 - Angiotensin II Type 2 Receptor Blockers COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 2776 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Eprosartan (SKF-108566J free base) is a selective, competitive, nonpeptid and orally active angiotensin II receptor antagonist, used as an antihypertensive. Eprosartan binds angiotensin II receptor with IC50s of 9.2 nM and 3.9 nM in rat and human adrenal cortical membranes, respectively [1].
2'-Deoxyinosine triphosphate
2-Deoxyinosine triphosphate (dITP) is a deoxyribonucleotide that may be generated from dATP by slow, non-enzymatic hydrolysis or by reduction of ITP. Normally, the cellular dITP concentration is very low. The inability to demonstrate the synthesis of dITP in cellular preparations has been attributed to the presence in the cytoplasm of an inosine triphosphatase pyrophosphatase (ITPase, EC 3.6.1.19), an enzyme that does not permit accumulation of these nucleotides. dITP can be incorporated into DNA by polymerases. The deoxyribonucleotide dITP behaves as a dGTP analogue and is incorporated opposite cytosine with about 50\\% efficiency. Both isolated nuclei and purified DNA polymerases rapidly incorporated dITP into DNA. In the presence of ATP, dITP is stabilized in extracts of nuclei. dITP exist in all cells and is potentially mutagenic, and the levels of these nucleotides are controlled by ITPase. The function of this ubiquitous protein family is proposed to be the elimination of minor potentially mutagenic or clastogenic purine nucleoside triphosphates from the cell. (PMID: 11278832) [HMDB] 2-Deoxyinosine triphosphate (dITP) is a deoxyribonucleotide that may be generated from dATP by slow, non-enzymatic hydrolysis or by reduction of ITP. Normally, the cellular dITP concentration is very low. The inability to demonstrate the synthesis of dITP in cellular preparations has been attributed to the presence in the cytoplasm of an inosine triphosphatase pyrophosphatase (ITPase, EC 3.6.1.19), an enzyme that does not permit accumulation of these nucleotides. dITP can be incorporated into DNA by polymerases. The deoxyribonucleotide dITP behaves as a dGTP analogue and is incorporated opposite cytosine with about 50\\% efficiency. Both isolated nuclei and purified DNA polymerases rapidly incorporated dITP into DNA. In the presence of ATP, dITP is stabilized in extracts of nuclei. dITP exist in all cells and is potentially mutagenic, and the levels of these nucleotides are controlled by ITPase. The function of this ubiquitous protein family is proposed to be the elimination of minor potentially mutagenic or clastogenic purine nucleoside triphosphates from the cell. (PMID: 11278832). COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Hydrocinnamic acid
Hydrocinnamic acid, also known as 3-phenylpropanoic acid or dihydrocinnamic acid, belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid (C6-C3). Phenylpropanoic acid can be prepared from cinnamic acid by hydrogenation. Hydrocinnamic acid is a sweet, balsamic, and cinnamon tasting compound. This compound is used frequently in cosmetic products such as perfumes, bath gels, detergent powders, liquid detergents, fabric softeners, and soaps as it gives off a floral scent. A characteristic reaction of phenylpropanoic acid is its cyclization to indanones. Phenylpropanoic acid is used in the food industry to preserve and maintain the original aroma quality of frozen foods. Phenylpropanoic acid is also added to food for technological purposes in a wide variety including manufacturing, processing, preparation, treatment, packaging, transportation or storage, and food additives. This compound is used as a sweetener as well to sweeten food and can be found in tabletop sweeteners. Hydrocinnamic acid is an analogue of phenylalanine. It is a substrate of the enzyme oxidoreductases [EC 1.14.12.-] in the pathway phenylalanine metabolism (KEGG). 3-Phenylpropanoic acid is found in many foods, some of which are purple laver, quinoa, custard apple, and conch. KEIO_ID P109 Hydrocinnamic acid is the major rhizospheric compound with known growth regulatory activities. Hydrocinnamic acid is the major rhizospheric compound with known growth regulatory activities.
Methylmalonyl-CoA
Methylmalonyl-CoA is an intermediate in the metabolism of Propanoate. It is a substrate for Malonyl-CoA decarboxylase (mitochondrial), Methylmalonyl-CoA mutase (mitochondrial) and Methylmalonyl-CoA epimerase (mitochondrial). [HMDB] Methylmalonyl-CoA is an intermediate in the metabolism of Propanoate. It is a substrate for Malonyl-CoA decarboxylase (mitochondrial), Methylmalonyl-CoA mutase (mitochondrial) and Methylmalonyl-CoA epimerase (mitochondrial).
Mevalonic acid
Mevalonic acid, also known as MVA, mevalonate, or hiochic acid, belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. Mevalonic acid is a key organic compound in biochemistry. It is found in most higher organisms ranging from plants to animals. Mevalonic acid is a precursor in the biosynthetic pathway known as the mevalonate pathway that produces terpenes (in plants) and steroids (in animals). Mevalonic acid is the primary precursor of isopentenyl pyrophosphate (IPP), that is in turn the basis for all terpenoids. The production of mevalonic acid by the enzyme 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA) reductase, is the rate-limiting step in the biosynthesis of cholesterol (PMID: 12872277). The cholesterol biosynthetic pathway has three major steps: (1) acetate to mevalonate, (2) mevalonate to squalene, and (3) squalene to cholesterol. In the first step, which catalyzed by thiolase, two acetyl-CoA molecules form acetoacetyl-CoA and one CoA molecule is released, then the acetoacetyl-CoA reacts with another molecule of acetyl-CoA and generates 3-hydroxy-3-methylglutaryl-CoA (HMGCoA). The enzyme responsible for this reaction is 3-hydroxy-3-methylglutaryl-CoA synthase (HMG-CoA synthase): In the pathway to synthesize cholesterol, one of the HMG-CoA carboxyl groups undergoes reduction to an alcohol, releasing CoA, leading to the formation of mevalonate, a six carbon compound. This reaction is catalyzed by hydroxy-methylglutaryl-CoA reductase, In the second step (mevalonate to squalene) mevalonate receives a phosphoryl group from ATP to form 5-phosphomevalonate. This compound accepts another phosphate to generate mevalonate-5-pyrophosphate. After a third phosphorylation, the compound is decarboxylated, loses water, and generates isopentenyl pyrophosphate (IPP). Then through successive condensations, IPP forms squalene, a terpene hydrocarbon that contains 30 carbon atoms. By cyclization and other changes, this compound will finally result in cholesterol. Mevalonic acid is found, on average, in the highest concentration within a few different foods, such as apples, corns, and wild carrots and in a lower concentration in garden tomato (var.), pepper (C. frutescens), and cucumbers. Mevalonic acid has also been detected, but not quantified in, several different foods, such as sweet oranges, potato, milk (cow), cabbages, and white cabbages. This could make mevalonic acid a potential biomarker for the consumption of these foods. Plasma concentrations and urinary excretion of MVA are decreased by HMG-CoA reductase inhibitor drugs such as pravastatin, simvastatin, and atorvastatin (PMID: 8808497). Mevalonic acid (MVA) is a key organic compound in biochemistry. The anion of mevalonic acid, the predominant form in biological media, is known as mevalonate. This compound is of major pharmaceutical importance. Drugs, such as the statins, stop the production of mevalonate by inhibiting HMG-CoA reductase. [Wikipedia]. Mevalonic acid is found in many foods, some of which are pepper (c. frutescens), cabbage, wild carrot, and white cabbage.
Ribose 1-phosphate
Ribose 1-phosphate, also known as alpha-D-ribofuranose 1-phosphate or 1-O-phosphono-A-D-ribofuranose, is a member of the class of compounds known as pentoses. Pentoses are monosaccharides in which the carbohydrate moiety contains five carbon atoms. Ribose 1-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). Ribose 1-phosphate can be found in a number of food items such as cassava, capers, pine nut, and wheat, which makes ribose 1-phosphate a potential biomarker for the consumption of these food products. Ribose 1-phosphate can be found primarily in cellular cytoplasm. Ribose 1-phosphate exists in all living species, ranging from bacteria to humans. In humans, ribose 1-phosphate is involved in several metabolic pathways, some of which include pyrimidine metabolism, nicotinate and nicotinamide metabolism, pentose phosphate pathway, and azathioprine action pathway. Ribose 1-phosphate is also involved in several metabolic disorders, some of which include beta ureidopropionase deficiency, gout or kelley-seegmiller syndrome, transaldolase deficiency, and UMP synthase deficiency (orotic aciduria). Ribose 1-phosphate is an intermediate in the metabolism of Pyrimidine and the metabolism of Nicotinate and nicotinamide. It is a substrate for Uridine phosphorylase 2, Phosphoglucomutase, Purine nucleoside phosphorylase and Uridine phosphorylase 1. Ribose 1-phosphate can be formed from guanosine through the action of purine nucleoside phosphorylase. Ribose 1-phosphate can also act as a ribose donor in the synthesis of xanthosine as catalyzed by the same enzyme (purine nucleoside phosphorylase). The presence of guanase, which irreversibly converts guanine to xanthine, affects the overall process of guanosine transformation. As a result of this purine pathway, guanosine is converted into xanthosine, thus overcoming the lack of guanosine deaminase in mammals. The activated ribose moiety in Ribose 1-phosphate which stems from the catabolism of purine nucleosides can be transferred to uracil and, in the presence of ATP, used for the synthesis of pyrimidine nucleotides; therefore, purine nucleosides can act as ribose donors for the salvage of pyrimidine bases. (PMID: 9133638). COVID info from COVID-19 Disease Map Corona-virus KEIO_ID R017 Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
17-beta-Estradiol glucuronide
17-beta-Estradiol glucuronide is a natural human metabolite of 17beta-Estradiol generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. [HMDB] 17-beta-estradiol glucuronide is a natural human metabolite of 17beta-Estradiol generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
10-Hydroxycarbazepine
10-Hydroxycarbazepine is a metabolite of oxcarbazepine. Oxcarbazepine (ox-kar-BAY-zih-peen) is a anticholinergic anticonvulsant and mood stabilizing drug, used primarily in the treatment of epilepsy. It is also used to treat anxiety and mood disorders, and benign motor tics. Oxcarbazepine is marketed as Trileptal by Novartis and available in some countries as a generic drug. (Wikipedia) C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent CONFIDENCE standard compound; INTERNAL_ID 2282
Felbamate
Felbamate is an anticonvulsant drug used in the treatment of epilepsy. It is used to treat partial seizures (with and without generalization) in adults and partial and generalized seizures associated with Lennox-Gastaut syndrome in children. It has a weak inhibitory effect on GABA receptor binding sites. D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics Felbamate (W-554) is a potent nonsedative anticonvulsant whose clinical effect may be related to the inhibition of N-methyl-D-aspartate (NMDA).
spirodiclofen
Protriptyline
Protriptyline hydrochloride is a dibenzocycloheptene-derivative tricyclic antidepressant (TCA). TCAs are structurally similar to phenothiazines. They contain a tricyclic ring system with an alkyl amine substituent on the central ring. In non-depressed individuals, protriptyline does not affect mood or arousal, but may cause sedation. In depressed individuals, protriptyline exerts a positive effect on mood. TCAs are potent inhibitors of serotonin and norepinephrine reuptake. In addition, TCAs down-regulate cerebral cortical β-adrenergic receptors and sensitize post-synaptic serotonergic receptors with chronic use. The antidepressant effects of TCAs are thought to be due to an overall increase in serotonergic neurotransmission. TCAs also block histamine H1 receptors, α1-adrenergic receptors and muscarinic receptors, which accounts for their sedative, hypotensive and anticholinergic effects (e.g. blurred vision, dry mouth, constipation, urinary retention), respectively. See toxicity section below for a complete listing of side effects. Protriptyline may be used for the treatment of depression. N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AA - Non-selective monoamine reuptake inhibitors D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018759 - Adrenergic Uptake Inhibitors C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent > C94727 - Tricyclic Antidepressant D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D049990 - Membrane Transport Modulators
Nordiazepam
N-demethyldiazepam, also known as nordiazepam or calmday, is a member of the class of compounds known as 1,4-benzodiazepines. 1,4-benzodiazepines are organic compounds containing a benzene ring fused to a 1,4-azepine. N-demethyldiazepam is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). N-demethyldiazepam can be found in common wheat, corn, and potato, which makes N-demethyldiazepam a potential biomarker for the consumption of these food products. N-demethyldiazepam can be found primarily in blood and urine, as well as in human kidney and liver tissues. N-demethyldiazepam is a non-carcinogenic (not listed by IARC) potentially toxic compound. General supportive measures should be employed, along with intravenous fluids, and an adequate airway maintained. Hypotension may be combated by the use of norepinephrine or metaraminol. Dialysis is of limited value. Flumazenil (Anexate) is a competitive benzodiazepine receptor antagonist that can be used as an antidote for benzodiazepine overdose. In particular, flumazenil is very effective at reversing the CNS depression associated with benzodiazepines but is less effective at reversing respiratory depression. Its use, however, is controversial as it has numerous contraindications. It is contraindicated in patients who are on long-term benzodiazepines, those who have ingested a substance that lowers the seizure threshold, or in patients who have tachycardia or a history of seizures. As a general rule, medical observation and supportive care are the mainstay of treatment of benzodiazepine overdose. Although benzodiazepines are absorbed by activated charcoal, gastric decontamination with activated charcoal is not beneficial in pure benzodiazepine overdose as the risk of adverse effects often outweigh any potential benefit from the procedure. It is recommended only if benzodiazepines have been taken in combination with other drugs that may benefit from decontamination. Gastric lavage (stomach pumping) or whole bowel irrigation are also not recommended (T3DB). Nordiazepam is a metabolite of Diazepam. Diazepam, first marketed as Valium by Hoffmann-La Roche, is a benzodiazepine drug. Nordazepam, also known as desoxydemoxepam, nordiazepam and desmethyldiazepam, is a 1,4-benzodiazepine derivative. Like other benzodiazepine derivatives, it has anticonvulsant, anxiolytic, muscle relaxant and sedative properties. (Wikipedia) D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05B - Anxiolytics > N05BA - Benzodiazepine derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 3608
4-Chlorophenoxyacetic acid
CONFIDENCE standard compound; INTERNAL_ID 1191; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3757; ORIGINAL_PRECURSOR_SCAN_NO 3752 CONFIDENCE standard compound; INTERNAL_ID 1191; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3829; ORIGINAL_PRECURSOR_SCAN_NO 3825 CONFIDENCE standard compound; INTERNAL_ID 1191; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4159; ORIGINAL_PRECURSOR_SCAN_NO 4154 CONFIDENCE standard compound; INTERNAL_ID 1191; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3737; ORIGINAL_PRECURSOR_SCAN_NO 3736 CONFIDENCE standard compound; INTERNAL_ID 1191; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4074; ORIGINAL_PRECURSOR_SCAN_NO 4072 CONFIDENCE standard compound; INTERNAL_ID 1191; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4080; ORIGINAL_PRECURSOR_SCAN_NO 4076 KEIO_ID C151
Methoxyfenozide
CONFIDENCE standard compound; INTERNAL_ID 278; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9207; ORIGINAL_PRECURSOR_SCAN_NO 9204 CONFIDENCE standard compound; INTERNAL_ID 278; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4782; ORIGINAL_PRECURSOR_SCAN_NO 4777 CONFIDENCE standard compound; INTERNAL_ID 278; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4744; ORIGINAL_PRECURSOR_SCAN_NO 4743 CONFIDENCE standard compound; INTERNAL_ID 278; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9204; ORIGINAL_PRECURSOR_SCAN_NO 9202 CONFIDENCE standard compound; INTERNAL_ID 278; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9198; ORIGINAL_PRECURSOR_SCAN_NO 9195 CONFIDENCE standard compound; INTERNAL_ID 278; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4851; ORIGINAL_PRECURSOR_SCAN_NO 4847 CONFIDENCE standard compound; INTERNAL_ID 278; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4749; ORIGINAL_PRECURSOR_SCAN_NO 4745 CONFIDENCE standard compound; INTERNAL_ID 278; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4763; ORIGINAL_PRECURSOR_SCAN_NO 4760 CONFIDENCE standard compound; INTERNAL_ID 278; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9185; ORIGINAL_PRECURSOR_SCAN_NO 9184 CONFIDENCE standard compound; INTERNAL_ID 278; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4756; ORIGINAL_PRECURSOR_SCAN_NO 4754 CONFIDENCE standard compound; INTERNAL_ID 278; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9149; ORIGINAL_PRECURSOR_SCAN_NO 9146 CONFIDENCE standard compound; INTERNAL_ID 278; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9175; ORIGINAL_PRECURSOR_SCAN_NO 9172 D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
Cyclohexanecarboxylic acid
Cyclohexanecarboxylic acid is a flavouring ingredien Flavouring ingredient KEIO_ID C180 Cyclohexanecarboxylic acid is a Valproate structural analogue with anticonvulsant action[1].
But-2-enoic acid
But-2-enoic acid, also known as (2E)-2-butenoate or alpha-crotonic acid, belongs to the class of organic compounds known as straight chain organic acids. These are organic acids with a straight aliphatic chain. But-2-enoic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Food flavour component KEIO_ID C093 NSC 8751 is an endogenous metabolite. NSC 8751 is an endogenous metabolite.
Tetramethrin
P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents > P03BA - Pyrethrines D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins D016573 - Agrochemicals
Fluocinonide
Fluocinonide is only found in individuals that have used or taken this drug. It is a topical glucocorticoid used in the treatment of eczema. [PubChem]Fluocinonide is a potent glucocorticoid steroid used topically as anti-inflammatory agent for the treatment of skin disorders such as eczema. It relieves itching, redness, dryness, crusting, scaling, inflammation, and discomfort. Fluocinonide binds to the cytosolic glucocorticoid receptor. After binding the receptor the newly formed receptor-ligand complex translocates itself into the cell nucleus, where it binds to many glucocorticoid response elements (GRE) in the promoter region of the target genes. The DNA bound receptor then interacts with basic transcription factors, causing the increase in expression of specific target genes. The anti-inflammatory actions of corticosteroids are thought to involve lipocortins, phospholipase A2 inhibitory proteins which, through inhibition arachidonic acid, control the biosynthesis of prostaglandins and leukotrienes. Specifically glucocorticoids induce lipocortin-1 (annexin-1) synthesis, which then binds to cell membranes preventing the phospholipase A2 from coming into contact with its substrate arachidonic acid. This leads to diminished eicosanoid production. Cyclooxygenase (both COX-1 and COX-2) expression is also suppressed, potentiating the effect. In another words, the two main products in inflammation Prostaglandins and Leukotrienes are inhibited by the action of Glucocorticoids. Glucocorticoids also stimulate the lipocortin-1 escaping to the extracellular space, where it binds to the leukocyte membrane receptors and inhibits various inflammatory events: epithelial adhesion, emigration, chemotaxis, phagocytosis, respiratory burst and the release of various inflammatory mediators (lysosomal enzymes, cytokines, tissue plasminogen activator, chemokines etc.) from neutrophils, macrophages and mastocytes. Additionally the immune system is suppressed by corticosteroids due to a decrease in the function of the lymphatic system, a reduction in immunoglobulin and complement concentrations, the precipitation of lymphocytopenia, and interference with antigen-antibody binding. Like other glucocorticoid agents Fluocinolone acetonide acts as a physiological antagonist to insulin by decreasing glycogenesis (formation of glycogen). It also promotes the breakdown of lipids (lipolysis), and proteins, leading to the mobilization of extrahepatic amino acids and ketone bodies. This leads to increased circulating glucose concentrations (in the blood). There is also decreased glycogen formation in the liver. C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AA - Corticosteroids D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07A - Corticosteroids, plain > D07AC - Corticosteroids, potent (group iii) D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents D018926 - Anti-Allergic Agents
Butabarbital
Butabarbital (trade name Butisol) is a prescription barbiturate sleep aid. Butabarbital has a particularly fast onset of effects and short duration of action compared to other barbiturates, which makes it useful for certain applications such as treating severe insomnia and relieving anxiety before surgical procedures; however it is also relatively dangerous particularly when combined with alcohol, and so is now rarely used, although it is still prescribed in some Eastern European and South American countries. Its short duration of action gives butabarbital a high abuse potential, comparable to secobarbital. [Wikipedia] D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C67084 - Barbiturate
Phosphatidylcholine O-34:2
Phosphatidylcholine O-34:2, also known as Thimet or O,O-Diethyl S-ethylmercaptomethyl dithiophosphate, is classified as a member of the Dithiophosphate O-esters. Dithiophosphate O-esters are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group). Phosphatidylcholine O-34:2 is a non-carcinogenic (not listed by IARC) potentially toxic compound D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals
Dihydromorphine
Dihydromorphine is a metabolite of Hydromorphone. Dihydromorphine is a semi-synthetic opioid structurally related to and derived from morphine. The 7,8-double bond in morphine is reduced to a single bond to get dihydromorphine. (Wikipedia) D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics
microcystin yr
CONFIDENCE standard compound; UCHEM_ID 3251; NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk); EQ cyanopeptide spectra replaced with more comprehensive acquisition. CONFIDENCE standard compound; UCHEM_ID 3251; NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk) D009676 - Noxae > D002273 - Carcinogens > D052998 - Microcystins
Penciclovir
Penciclovir is only found in individuals that have used or taken this drug. It is a guanine analogue antiviral drug used for the treatment of various herpesvirus infections. It is a nucleoside analogue which exhibits low toxicity and good selectivity. [Wikipedia]Penciclovir has in vitro activity against herpes simplex virus types 1 (HSV-1) and 2 (HSV-2). In cells infected with HSV-1 or HSV-2, viral thymidine kinase phosphorylates penciclovir to a monophosphate form. The monophosphate form of the drug is then converted to penciclovir triphosphate by cellular kinases. The intracellular triphosphate of penciclovir is retained in vitro inside HSV-infected cells for 10-20 hours, compared with 0.7-1 hour for acyclovir. in vitro studies show that penciclovir triphosphate selectively inhibits viral DNA polymerase by competing with deoxyguanosine triphosphate. Inhibition of DNA synthesis of virus-infected cells inhibits viral replication. In cells not infected with HSV, DNA synthesis is unaltered. Resistant mutants of HSV can occur from qualitative changes in viral thymidine kinase or DNA polymerase. The most commonly encountered acyclovir-resistant mutants that are deficient in viral thymidine kinase are also resistant to penciclovir. J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AB - Nucleosides and nucleotides excl. reverse transcriptase inhibitors D - Dermatologicals > D06 - Antibiotics and chemotherapeutics for dermatological use > D06B - Chemotherapeutics for topical use > D06BB - Antivirals D000890 - Anti-Infective Agents > D000998 - Antiviral Agents C471 - Enzyme Inhibitor > C29575 - DNA Polymerase Inhibitor C254 - Anti-Infective Agent > C281 - Antiviral Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 3288 KEIO_ID P157; [MS2] KO009149 KEIO_ID P157 Penciclovir (VSA 671) is a potent and selective anti-herpesvirus agent with EC50 values of 0.5, 0.8 μg/ml for HSV-1 (HFEM), HSV-2 (MS), respectively. Penciclovir shows anti-herpesvirus activity with no-toxic. Penciclovir preventes mortality in mouse[1][2].
Robinetin
Robinetin is a pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 7, 3, 4 and 5. It has a role as a plant metabolite. It is a pentahydroxyflavone and a 7-hydroxyflavonol. Robinetin is a natural product found in Acacia mearnsii, Intsia bijuga, and other organisms with data available. A pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 7, 3, 4 and 5. Robinetin (3,3',4',5',7-Pentahydroxyflavone), a naturally occurring flavonoid with remarkable ‘two color’ intrinsic fluorescence properties, has antifungal, antiviral, antibacterial, antimutagenesis, and antioxidant activity. Robinetin also can inhibit lipid peroxidation and protein glycosylation[1][2][3][4][5]. Robinetin (3,3',4',5',7-Pentahydroxyflavone), a naturally occurring flavonoid with remarkable ‘two color’ intrinsic fluorescence properties, has antifungal, antiviral, antibacterial, antimutagenesis, and antioxidant activity. Robinetin also can inhibit lipid peroxidation and protein glycosylation[1][2][3][4][5].
Cyclosporine
D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents > D003524 - Cyclosporins D004791 - Enzyme Inhibitors > D065095 - Calcineurin Inhibitors D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D018501 - Antirheumatic Agents D003879 - Dermatologic Agents Cyclosporin A (Cyclosporine A) is an immunosuppressant which binds to the cyclophilin and inhibits phosphatase activity of protein phosphatase 2B (PP2B/calcineurin) with an IC50 of 5 nM[3]. Cyclosporin A also inhibits CD11a/CD18 adhesion[8].
Taurocyamine
Taurocyamine is a guanidino-taurine analogue derived from taurine. It is an intermediate of taurine and hypotaurine metabolism. The concentration of taurocyamine present in the human urine and serum could be as low as 8-78 pmol/ml. (PMID: 6520173) Plasma levels of taurocyamine are significantly increased in patients with chronic renal failure with or without hemodialysis. (PMID: 10516995). Taurocyamine is an endogenous alkaline "shifter". It effectively reduces the extent of brain intracellular lactic acidosis brought about by anoxic insult. A pH alkaline shift may protect the brain against the deleterious effects of lactic acidosis. (PMID: 8241459). Taurocyamine is an inhibitor of taurine transport and a glycine receptor antagonist in the brain (PMID: 12411417). [HMDB] Taurocyamine is a guanidino-taurine analogue derived from taurine. It is an intermediate of taurine and hypotaurine metabolism. The concentration of taurocyamine present in the human urine and serum could be as low as 8-78 pmol/ml. (PMID: 6520173) Plasma levels of taurocyamine are significantly increased in patients with chronic renal failure with or without hemodialysis. (PMID: 10516995). Taurocyamine is an endogenous alkaline "shifter". It effectively reduces the extent of brain intracellular lactic acidosis brought about by anoxic insult. A pH alkaline shift may protect the brain against the deleterious effects of lactic acidosis. (PMID: 8241459). Taurocyamine is an inhibitor of taurine transport and a glycine receptor antagonist in the brain (PMID: 12411417).
D-Arabinose
D-Arabinose (CAS: 10323-20-3) belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. Outside of the human body, D-arabinose has been detected, but not quantified in, sweet basils and tamarinds. This could make D-arabinose a potential biomarker for the consumption of these foods. Arabinose is an aldopentose – a monosaccharide containing five carbon atoms, and including an aldehyde (CHO) functional group. D-Arabinose is found in sweet basil and tamarind. D000074385 - Food Ingredients > D005503 - Food Additives > D010368 - Pectins Arabinose is an endogenous metabolite. Arabinose is an endogenous metabolite. DL-Xylose is an intermediate of organic synthesis. DL-Xylose is an intermediate of organic synthesis. L-(+)-Arabinose selectively inhibits intestinal sucrase activity in a noncompetitive manner and suppresses the plasma glucose increase due to sucrose ingestion. L-(+)-Arabinose selectively inhibits intestinal sucrase activity in a noncompetitive manner and suppresses the plasma glucose increase due to sucrose ingestion. D-(+)-xylose (Xylose) is a natural compound that is catalyzed by xylose isomerase to form xylulose, which is a key step in the anaerobic ethanol fermentation of xylose. D-(+)-xylose (Xylose) is a natural compound that is catalyzed by xylose isomerase to form xylulose, which is a key step in the anaerobic ethanol fermentation of xylose.
12,13-DiHOME
12,13-DHOME (CAS: 263399-35-5), also known as 12,13-dihydroxy-9-octadecenoic acid or 12,13-DiHOME, is the epoxide hydrolase metabolite of the leukotoxin 12,13-EpOME. 12,13-EpOME acts as a protoxin, with the corresponding epoxide hydrolase 12,13-DHOME specifically exerting toxicity. Both the EpOME and the DHOME are shown to have neutrophil chemotactic activity. 12,13-DHOME suppress the neutrophil respiratory burst by a mechanism distinct from that of respiratory burst inhibitors such as cyclosporin H or lipoxin A4, which inhibit multiple aspects of neutrophil activation. 12,13-DHOME is a derivative of the linoleic acid diol that has been reported to be toxic in human tissue preparations. 12,13-DHOME is a naturally occurring proliferator-activated receptor (PPAR) gamma2 ligand, which stimulates adipocytes and inhibits osteoblast differentiation (PMID: 17435320, 12021203, 12127265). 12,13-DHOME is the epoxide hydrolase metabolite of the leukotoxin12,13-EpOME. 12,13-EpOMEs act as a protoxin, with the corresponding epoxide hydrolase 12,13-DiHOME specifically exerting toxicity. Both the EpOME and the DiHOME are shown to have neutrophil chemotactic activity. 12,13-DiHOME suppress the neutrophil respiratory burst by a mechanism distinct from that of respiratory burst inhibitors such as cyclosporin H or lipoxin A4,which inhibit multiple aspects of neutrophil activation. 12,13-DHOME is a derivative of linoleic acid diol that have been reported to be toxic in humans tissue preparations. 12,13-DHOME is a naturally occurring proliferator-activated receptor (PPAR) gamma2 ligand, which stimulates adipocytes and inhibits osteoblast differentiation. (PMID: 17435320, 12021203, 12127265) [HMDB]
Glucosamine 6-phosphate
Glucosamine 6-phosphate (CAS: 3616-42-0) is normally produced in endothelial cells via de novo glucosamine synthesis by the enzyme fructose-6-phosphate amidotransferase and the modulation of this pathway by hyperglycemia and glutamine. Glutamine-fructose-6-phosphate amidotransferase (GFAT) catalyzes the first committed step in the pathway for biosynthesis of hexosamines in mammals.It is a member of the N-terminal nucleophile class of amidotransferases, GFAT transfers the amino group from the L-glutamine amide to D-fructose 6-phosphate, producing glutamic acid and glucosamine 6-phosphate. As glucosamine inhibits endothelial nitric oxide synthesis it has important implications for impaired endothelium-dependent relaxation and vascular dysfunction in diabetes mellitus (PMID:11270676, 11842094). Glucosamine 6-phosphate is normally produced in endothelial cells via the de novo glucosamine synthesis by the enzyme fructose-6-phosphate amidotransferase and the modulation of this pathway by hyperglycemia and glutamine. glutamine-fructose-6-phosphate amidotransferase (GFAT) catalyzes the first committed step in the pathway for biosynthesis of hexosamines in mammals. A member of the N-terminal nucleophile class of amidotransferases, GFAT transfers the amino group from the L-glutamine amide to D-fructose 6-phosphate, producing glutamic acid and glucosamine 6-phosphate. As glucosamine inhibits endothelial nitric oxide synthesis it has important implications for impaired endothelium-dependent relaxation and vascular dysfunction in diabetes mellitus. (PMID 11270676, 11842094) [HMDB] Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID G021; [MS2] KO008968 KEIO_ID G021
Pemoline
N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics > N06BA - Centrally acting sympathomimetics D002491 - Central Nervous System Agents > D000697 - Central Nervous System Stimulants C78272 - Agent Affecting Nervous System > C47795 - CNS Stimulant
3,4-Di-O-caffeoylquinic acid
Isolated from coffee and maté. 3,4-Dicaffeoylquinic acid is found in many foods, some of which are robusta coffee, arabica coffee, coffee, and coffee and coffee products. 3,4-Di-O-caffeoylquinic acid is found in arabica coffee. 3,4-Di-O-caffeoylquinic acid is isolated from coffe 3,4-Dicaffeoylquinic acid (3,4-Di-O-caffeoylquinic acid), naturally isolated from Laggera alata, has antioxidative, DNA protective, neuroprotective and hepatoprotective properties. 3,4-Dicaffeoylquinic acid exerts apoptosis-mediated cytotoxicity and α-glucosidase inhibitory effects. 3,4-Dicaffeoylquinic acid possesses a unique mechanism of anti-influenza viral activity, that is, enhancing viral clearance by increasing TRAIL[1][2][3]. 3,4-Dicaffeoylquinic acid (3,4-Di-O-caffeoylquinic acid), naturally isolated from Laggera alata, has antioxidative, DNA protective, neuroprotective and hepatoprotective properties. 3,4-Dicaffeoylquinic acid exerts apoptosis-mediated cytotoxicity and α-glucosidase inhibitory effects. 3,4-Dicaffeoylquinic acid possesses a unique mechanism of anti-influenza viral activity, that is, enhancing viral clearance by increasing TRAIL[1][2][3].
Punicic acid
alpha-Eleostearic acid is found in bitter gourd. alpha-Eleostearic acid is isolated from seed oil of Momordica charantia (bitter melon Isolated from seed oil of Momordica charantia (bitter melon). alpha-Eleostearic acid is found in bitter gourd and fruits.
Diguanosine tetraphosphate
P(1),p(4)-bis(5-guanosyl) tetraphosphate, also known as gp4g or gppppg, is a member of the class of compounds known as (5->5)-dinucleotides (5->5)-dinucleotides are dinucleotides where the two bases are connected via a (5->5)-phosphodiester linkage. P(1),p(4)-bis(5-guanosyl) tetraphosphate is soluble (in water) and an extremely strong acidic compound (based on its pKa). P(1),p(4)-bis(5-guanosyl) tetraphosphate can be found in a number of food items such as allium (onion), pasta, rocket salad (sspecies), and vanilla, which makes p(1),p(4)-bis(5-guanosyl) tetraphosphate a potential biomarker for the consumption of these food products. P(1),p(4)-bis(5-guanosyl) tetraphosphate exists in all living species, ranging from bacteria to humans. In humans, p(1),p(4)-bis(5-guanosyl) tetraphosphate is involved in few metabolic pathways, which include azathioprine action pathway, mercaptopurine action pathway, purine metabolism, and thioguanine action pathway. P(1),p(4)-bis(5-guanosyl) tetraphosphate is also involved in several metabolic disorders, some of which include lesch-nyhan syndrome (LNS), myoadenylate deaminase deficiency, mitochondrial DNA depletion syndrome, and xanthine dehydrogenase deficiency (xanthinuria). Diguanosine tetraphosphate is a diguanosine polyphosphate. Diguanosine polyphosphates (GpnGs) are found in human platelets, among a number of dinucleoside polyphosphates, which vary with respect to the number of phosphate groups and the nucleoside moieties; not only diguanosine polyphosphates (GpnG) are found, but also mixed dinucleoside polyphosphates containing one adenosine and one guanosine moiety (ApnG). The vasoactive nucleotides that can be detected in human plasma contain shorter (n=2-3) and longer (n=4-6) polyphosphate chains. GpnGs have not yet been characterized so far with respect to their effects on kidney vasculature. (PMID: 11159696, 11682456, 11115507).
Cyclohexylamine
Cyclohexylamine is a food contaminant arising from its use as a boiler water additive Cyclohexylamine, also called hexahydroaniline, 1-aminocyclohexane, or aminohexahydrobenzene, is an organic chemical, an amine derived from cyclohexane. It is a clear to yellowish liquid with fishy odor, with melting point of 17.7 °C and boiling point 134.5 °C, miscible with water. Like other amines, it is of mildly alkaline nature, compared to strong bases such as NaOH, but it is a stronger base than its aromatic sister compound aniline, which differs only in that its ring is aromatic. It is flammable, with flash point at 28.6 °C. Explosive mixtures with air can be formed above 26 °C. It is toxic by both ingestion and inhalation; the inhalation itself may be fatal. It readily absorbs through skin, which it irritates. It is corrosive. Cyclohexylamine is listed as an extremely hazardous substance as defined by Section 302 of the U.S. Emergency Planning and Community Right-to-Know Act Food contaminant arising from its use as a boiler water additive CONFIDENCE standard compound; INTERNAL_ID 2441 CONFIDENCE standard compound; INTERNAL_ID 8266 KEIO_ID C114
Spermidine
Spermidine, also known as SPD, belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. Abnormal bleeding, such as bleeding spontaneously or profusely from a very minor injury can also occur. Spermidine exists in all living species, ranging from bacteria to humans. Within humans, spermidine participates in a number of enzymatic reactions. In particular, 5-methylthioadenosine and spermidine can be biosynthesized from S-adenosylmethioninamine and putrescine by the enzyme spermidine synthase. In addition, S-adenosylmethioninamine and spermidine can be converted into 5-methylthioadenosine and spermine through the action of the enzyme spermine synthase. In humans, spermidine is involved in spermidine and spermine biosynthesis. Outside of the human body, spermidine is found, on average, in the highest concentration within cow milk and oats. Spermidine has also been detected, but not quantified in several different foods, such as common chokecherries, watercress, agars, strawberry guava, and bog bilberries. This could make spermidine a potential biomarker for the consumption of these foods. Spermidine is consideres as an uremic toxine. Increased levels of uremic toxins can stimulate the production of reactive oxygen species. Chronic exposure to uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. As a uremic toxin, this compound can cause uremic syndrome. Uremic toxins such as spermidine are actively transported into the kidneys via organic ion transporters (especially OAT3). Constituent of meat products. Isol from the edible shaggy ink cap mushroom (Coprinus comatus) and from commercial/household prepared sauerkraut COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials IPB_RECORD: 269; CONFIDENCE confident structure CONFIDENCE standard compound; INTERNAL_ID 220 KEIO_ID S003 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Spermidine maintains cell membrane stability, increases antioxidant enzymes activities, improving photosystem II (PSII), and relevant gene expression. Spermidine significantly decreases the H2O2 and O2.- contents[1]. Spermidine maintains cell membrane stability, increases antioxidant enzymes activities, improving photosystem II (PSII), and relevant gene expression. Spermidine significantly decreases the H2O2 and O2.- contents[1].
3-(4-hydroxyphenyl)lactate
Hydroxyphenyllactic acid or 4-hydroxyphenyllactate (the L-form) is a tyrosine metabolite. The level of L-hydroxyphenyllactic acid is elevated in patients with a deficiency of the enzyme p-hydroxyphenylpyruvate oxidase (EC 1.14.2.2) (PMID: 4720815). L-hydroxyphenyllactate is present in relatively higher concentrations in the cerebrospinal fluid and urine of patients with phenylketonuria (PKU) and tyrosinemia (PMID: 3126358). However, the D-form of hydroxyphenyllactate is of bacterial origin and is also found in individuals with bacterial overgrowth or unusual gut microflora (PMID: 3126358). Microbial hydroxyphenyllactate is likely derived from phenolic or polyphenolic compounds in the diet. Bifidobacteria and lactobacilli produce considerable amounts of phenyllactic and p-hydroxyphenyllactic acids (PMID: 23061754). It has also been shown that hydroxyphenyllactate decreases ROS (reactive oxygen species) production in both mitochondria and neutrophils and so hydroxyphenyllactate may function as a natural anti-oxidant (PMID: 23061754). Hydroxyphenyllactic acid is a microbial metabolite found in Acinetobacter, Bacteroides, Bifidobacteria, Bifidobacterium, Clostridium, Enterococcus, Escherichia, Eubacterium, Klebsiella, Lactobacillus, Pseudomonas and Staphylococcus (PMID: 19961416). Acquisition and generation of the data is financially supported in part by CREST/JST. Hydroxyphenyllactic acid is an antifungal metabolite.
Ascorbic acid 2-sulfate
Ascorbic acid 2-sulfate belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Ascorbic acid 2-sulfate is an extremely weak basic (essentially neutral) compound (based on its pKa). Ascorbic acid 2-sulfate is a metabolite of vitamin C. Vitamin C, also known as L-ascorbic acid or L-ascorbate, is an essential nutrient for humans and certain other animal species. In living organisms, ascorbate acts as an antioxidant by protecting the body against oxidative stress. It is also a cofactor in at least eight enzymatic reactions including several collagen synthesis reactions that, when dysfunctional, cause the most severe symptoms of scurvy (Wikipedia). D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D000924 - Anticholesteremic Agents D009676 - Noxae > D000963 - Antimetabolites
benz(a)acridine
CONFIDENCE standard compound; INTERNAL_ID 8030 CONFIDENCE standard compound; INTERNAL_ID 10
1-Hydroxy-2-naphthoic acid
1-Hydroxy-2-naphthoic acid is an endogenous metabolite.
D-Leucic acid
D-Leucic acid is an alpha-hydroxycarboxylic acid present in patients affected with Short-bowel syndrome (an Inborn errors of metabolism, OMIM 175200) (PMID 9766851), and in Maple Syrup Urine Disease (MSUD, an autosomal recessive inherited metabolic disorder of branched-chain amino acid) (PMID 9766851). [HMDB] D-Leucic acid is an alpha-hydroxycarboxylic acid present in patients affected with Short-bowel syndrome (an Inborn errors of metabolism, OMIM 175200) (PMID 9766851), and in Maple Syrup Urine Disease (MSUD, an autosomal recessive inherited metabolic disorder of branched-chain amino acid) (PMID 9766851). Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID H091 (R)-Leucic acid is an amino acid metabolite[1].
Vanillylmandelic acid (VMA)
Vanillylmandelic acid, also known as vanillylmandelate or VMA, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Vanillylmandelic acid is a sweet and vanilla tasting compound. Vanillylmandelic acid (VMA) is a chemical intermediate in the synthesis of artificial vanilla flavorings and is an end-stage metabolite of the catecholamines (dopamine, epinephrine, and norepinephrine). Vanillylmandelic acid exists in all living organisms, ranging from bacteria to plants to humans. Within humans, vanillylmandelic acid participates in a number of enzymatic reactions. In particular, vanillylmandelic acid can be biosynthesized from 3-methoxy-4-hydroxyphenylglycolaldehyde through its interaction with the enzyme aldehyde dehydrogenase. In addition, vanillylmandelic acid and pyrocatechol can be biosynthesized from 3,4-dihydroxymandelic acid and guaiacol through the action of the enzyme catechol O-methyltransferase. Urinary VMA is elevated in patients with tumors that secrete catecholamines. Urinary VMA tests may also be used to diagnose neuroblastomas, and to monitor treatment of these conditions. VMA urinalysis tests can be used to diagnose an adrenal gland tumor called pheochromocytoma, a tumor of catecholamine-secreting chromaffin cells. Vanillylmandelic acid (VMA) is produced in the liver and is a major product of norepinephrine and epinephrine metabolism excreted in the urine. Vanillylmandelic acid is one of the products of the catabolism of catecholamines (epinephrine, norepinephrine and dopamine). High levels of vanillylmandelic acid can indicate an adrenal gland tumor (pheochromocytoma) or another type of tumor that produces catecholamines. (WebMD) [HMDB] D000890 - Anti-Infective Agents > D000892 - Anti-Infective Agents, Urinary > D008333 - Mandelic Acids Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID H056 Vanillylmandelic acid is the endproduct of epinephrine and norepinephrine metabolism. Vanillylmandelic acid can be used as an indication of the disorder in neurotransmitter metabolism as well. Vanillylmandelic acid has antioxidant activity towards DPPH radical with an IC50 value of 33 μM[1].
Methyl beta-D-glucopyranoside
Methyl beta-D-glucopyranoside is found in cereals and cereal products. Methyl beta-D-glucopyranoside is present in Medicago sativa (alfalfa Methyl β-D-Galactopyranoside is an endogenous metabolite.
trans-Piceid
trans-Piceid is found in alcoholic beverages. trans-Piceid is present in grapeskins and red wine. It is isolated from Polygonum cuspidatum (Japanese knotweed).Piceid is a stilbenoid glucoside and is a major resveratrol derivative in grape juices (E/Z)-Polydatin ((E/Z)-Piceid) is a monocrystalline compound originally isolated from the root and rhizome of Polygonum cuspidatum. (E/Z)-Polydatin has anti-platelet aggregation, anti-oxidative action of low-density lipoprotein (LDL), cardioprotective activity, anti-inflammatory and immune-regulating functions[1]. (E/Z)-Polydatin ((E/Z)-Piceid) is a monocrystalline compound originally isolated from the root and rhizome of Polygonum cuspidatum. (E/Z)-Polydatin has anti-platelet aggregation, anti-oxidative action of low-density lipoprotein (LDL), cardioprotective activity, anti-inflammatory and immune-regulating functions[1]. (E/Z)-Polydatin ((E/Z)-Piceid) is a monocrystalline compound originally isolated from the root and rhizome of Polygonum cuspidatum. (E/Z)-Polydatin has anti-platelet aggregation, anti-oxidative action of low-density lipoprotein (LDL), cardioprotective activity, anti-inflammatory and immune-regulating functions[1]. Polydatin (Piceid), extracted from the roots of Reynoutria japonica, a widely used traditional Chinese remedies, possesses anti-inflammatory activity in several experimental models. Polydatin (Piceid) inhibits G6PD and induces oxidative and ER stresses. Polydatin (Piceid), extracted from the roots of Reynoutria japonica, a widely used traditional Chinese remedies, possesses anti-inflammatory activity in several experimental models. Polydatin (Piceid) inhibits G6PD and induces oxidative and ER stresses. Polydatin (Standard) is the analytical standard of Polydatin. This product is intended for research and analytical applications. Polydatin (Piceid), extracted from the roots of Reynoutria japonica, a widely used traditional Chinese remedies, possesses anti-inflammatory activity in several experimental models. Polydatin (Piceid) inhibits G6PD and induces oxidative and ER stresses.
5-Keto-D-gluconate
5-Keto-D-gluconate is metabolized from glucose in certain bacterial species. It is an intermediate in L-idonate degradation and ketogluconate metabolism. 5-Keto-D-gluconate 5-reductase catalyzes the reversible reduction of 5-ketogluconate to D-gluconate. This is the second reaction of the L-idonate catabolic pathway after uptake of L-idonate into the cell. The enzyme specifically reduces 5-ketogluconate using either NADH or NADPH. The enzyme is also specific for D-gluconate oxidation using NADP as the coenzyme, NAD does not serve as a coenzyme. 5-Keto-D-gluconate has also been found to be a metabolite of Gluconobacter (https://www.sciencedirect.com/science/article/pii/S138111779800112X). 5-Keto-D-gluconate is metabolized from glucose in certain bacterial species. It is an intermediate in L-idonate degradation and ketogluconate metabolism. 5-Keto-D-gluconate 5-reductase catalyzes the reversible reduction of 5-ketogluconate to D-gluconate. This is the second reaction of the L-idonate catabolic pathway after uptake of L-idonate into the cell. The enzyme specifically reduces 5-ketogluconate using either NADH or NADPH. The enzyme is also specific for D-gluconate oxidation using NADP as the coenzyme, NAD does not serve as a coenzyme. [HMDB]
Benzo[b]fluoranthene
Deoxyribose 1-phosphate
Deoxyribose 1-phosphate is an intermediate in the metabolism of Pyrimidine. It is a substrate for Purine nucleoside phosphorylase and Thymidine phosphorylase. [HMDB] Deoxyribose 1-phosphate is an intermediate in the metabolism of Pyrimidine. It is a substrate for Purine nucleoside phosphorylase and Thymidine phosphorylase. COVID info from COVID-19 Disease Map KEIO_ID D013 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Glycyrrhizin
Licoricesaponin H2 is found in herbs and spices. Licoricesaponin H2 is a constituent of Glycyrrhiza uralensis (Chinese licorice). A - Alimentary tract and metabolism > A05 - Bile and liver therapy > A05B - Liver therapy, lipotropics > A05BA - Liver therapy C1907 - Drug, Natural Product > C28269 - Phytochemical > C1905 - Triterpenoid Compound Acquisition and generation of the data is financially supported in part by CREST/JST. Isolated from Glycyrrhiza glabra (liquorice). Nutriceutical with anticancer props. C274 - Antineoplastic Agent > C1931 - Antineoplastic Plant Product D000893 - Anti-Inflammatory Agents KEIO_ID G057 Glycyrrhizic acid is a triterpenoid saponinl, acting as a direct HMGB1 antagonist, with anti-tumor, anti-diabetic activities. Glycyrrhizic acid is a triterpenoid saponinl, acting as a direct HMGB1 antagonist, with anti-tumor, anti-diabetic activities.
Isoguvacine
Acquisition and generation of the data is financially supported in part by CREST/JST. D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018755 - GABA Agonists
Propynoic acid
Propynoic acid, also known as propiolic acid, is involved in propanoate metabolism and is interconverted into 2-propyn-1-al by mitochondrial aldehyde dehydrogenase. Propynoic acid is an unsaturated organic acid and it can be prepared by boiling acetylene dicarboxylic acid. It is chemically obtained by the action of alcoholic potash on dibromosuccinic acid, or its acid potassium salt with water. It forms silky crystals which melt at 6°C and boil at about 144°C with decomposition. It is soluble in water and possesses an odour resembling that of acetic acid. Exposure to sunlight converts it into trimesic acid (benzene-1,3,5-tricarboxylic acid). It undergoes bromination to give dibromoacrylic acid. With hydrogen chloride it forms chloroacrylic acid. Its ethyl ester condenses with hydrazine to form pyrazolone. Propynoic acid forms a characteristic explosive silver salt upon the addition of ammoniacal silver nitrate to its aqueous solution, and an amorphous precipitate which explodes upon warming with ammoniacal cuprous chloride. Its ethyl ester condenses with hydrazine to form pyrazolone (Wikipedia). Propynoic acid is involved in propanoate metabolism and is interconverted between 2-propyn1-al and propynoic acid by mitochondrial aldehyde dehydrogenase. Propiolic acid is an unsaturated organic acid and it can be prepared by boiling acetylene dicarboxylic acid. It is chemically obtained by the action of alcoholic potash on dibromosuccinic acid, or its acid potassium salt with water. It forms silky crystals which melt at 6 degree centigrade, and boil at about 144 degree centigrade with decomposition. It is soluble in water and possesses an odor resembling that of acetic acid. Exposure to sunlight converts it into trimesic acid (benzene-1,3,5-tricarboxylic acid). Bromine converts it into dibromoacrylic acid, and it gives with hydrochloric acid O-chloracrylic acid. It forms a characteristic explosive silver salt on the addition of ammoniacal silver nitrate to its aqueous solution, and an amorphous precipitate which explodes on warming with ammoniacal cuprous chloride. Its ethyl ester condenses with hydrazine to form pyrazolone. [HMDB] KEIO_ID P040
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).
Malvin
Acquisition and generation of the data is financially supported in part by CREST/JST. [Raw Data] CBA99_Malvin_pos_10eV.txt [Raw Data] CBA99_Malvin_pos_30eV.txt [Raw Data] CBA99_Malvin_pos_20eV.txt [Raw Data] CBA99_Malvin_pos_40eV.txt [Raw Data] CBA99_Malvin_pos_50eV.txt
Peonidin-3-glucoside
Peonidin-3-glucoside has been proposed by Wu et al. [PMID: 12097661] to be a secondary metabolite of cyanidin-3-glucoside which may be methylated by liver enzymes during phase II metabolism. Peonidin 3-glucoside is isolated from grapes and many other plant spp. It is found in red wine, common wheat, and lowbush blueberry. Acquisition and generation of the data is financially supported in part by CREST/JST.
Glucotropaeolin
Glucotropeolin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Outside of the human body, glucotropaeolin has been detected, but not quantified in, several different foods, such as white mustards, garden cress, horseradish, cabbages, and Brassicas. This could make glucotropaeolin a potential biomarker for the consumption of these foods. Glucotropaeolin is isolated from seeds of Tropaeolum majus (garden nasturtium), Lepidium sativum (garden cress), and other crucifers. Isolated from seeds of Tropaeolum majus (garden nasturtium), Lepidium sativum (garden cress) and other crucifers. Glucotropaeolin is found in many foods, some of which are brassicas, horseradish, papaya, and white mustard. Acquisition and generation of the data is financially supported in part by CREST/JST.
Cyanidin 3-O-sophoroside
Acquisition and generation of the data is financially supported in part by CREST/JST.
UDP-L-rhamnose
UDP-L-rhamnose is synthesized from UDP-D-glucose. [HMDB]. UDP-L-rhamnose is found in many foods, some of which are maitake, orange bell pepper, common mushroom, and horseradish tree. Acquisition and generation of the data is financially supported in part by CREST/JST. UDP-L-rhamnose is synthesized from UDP-D-glucose.
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.
Hydrastine
Hydrastine is a member of isoquinolines. It has a role as a metabolite. Hydrastine is a natural product found in Hydrastis canadensis, Fumaria indica, and other organisms with data available. See also: Goldenseal (part of). A natural product found in Hydrastis canadensis. Origin: Plant; SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids relative retention time with respect to 9-anthracene Carboxylic Acid is 0.582 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.578 Hydrastine is a natural alkaloid which is present in Hydrastis canadensis and other plants of the ranunculaceae family.
4-Octylphenol
CONFIDENCE standard compound; INTERNAL_ID 938; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4924; ORIGINAL_PRECURSOR_SCAN_NO 4922 CONFIDENCE standard compound; INTERNAL_ID 938; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4929; ORIGINAL_PRECURSOR_SCAN_NO 4926 CONFIDENCE standard compound; INTERNAL_ID 938; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5507; ORIGINAL_PRECURSOR_SCAN_NO 5506 CONFIDENCE standard compound; INTERNAL_ID 938; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5486; ORIGINAL_PRECURSOR_SCAN_NO 5483 CONFIDENCE standard compound; INTERNAL_ID 938; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4941; ORIGINAL_PRECURSOR_SCAN_NO 4939 CONFIDENCE standard compound; INTERNAL_ID 938; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5519; ORIGINAL_PRECURSOR_SCAN_NO 5518 D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens
9,10-Phenanthrenequinone
CONFIDENCE standard compound; INTERNAL_ID 19 D009676 - Noxae > D009153 - Mutagens
Acteoside
The main hydroxycinnamic deriv. in olives. Acteoside is found in many foods, some of which are olive, lemon verbena, bitter gourd, and common verbena. Acteoside is found in bitter gourd. It is the main hydroxycinnamic derivative in olives Verbascoside is isolated from Acanthus mollis, acts as an ATP-competitive inhibitor of PKC, with an IC50 of 25 μM, and has antitumor, anti-inflammatory and antineuropathic pain activity. Verbascoside is isolated from Acanthus mollis, acts as an ATP-competitive inhibitor of PKC, with an IC50 of 25 μM, and has antitumor, anti-inflammatory and antineuropathic pain activity.
(S)-scoulerine
(s)-scoulerine, also known as discretamine or aequaline, belongs to protoberberine alkaloids and derivatives class of compounds. Those are alkaloids with a structure based on a protoberberine moiety, which consists of a 5,6-dihydrodibenzene moiety fused to a quinolizinium and forming 5,6-Dihydrodibenzo(a,g)quinolizinium skeleton (s)-scoulerine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (s)-scoulerine can be found in a number of food items such as rice, lemon grass, chinese bayberry, and sea-buckthornberry, which makes (s)-scoulerine a potential biomarker for the consumption of these food products.
(S)-N-Methylcoclaurine
This compound belongs to the family of Benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
alpha-Cadinol
alpha-Cadinol is found in cloves. alpha-Cadinol is a constituent of Juniperus communis (juniper)
Chalepensin
D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins
(-)-Kaur-16-en-19-oic acid
(-)-kaur-16-en-19-oic acid, also known as ent-kaurenoic acid or ent-kaur-16-en-19-oate, is a member of the class of compounds known as kaurane diterpenoids. Kaurane diterpenoids are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D (-)-kaur-16-en-19-oic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). (-)-kaur-16-en-19-oic acid can be found in sugar apple and sunflower, which makes (-)-kaur-16-en-19-oic acid a potential biomarker for the consumption of these food products. Kaurenoic acid is a diterpene from Sphagneticola trilobata, inhibits Inflammatory Pain by the inhibition of cytokine production and activation of the NO–cyclic GMP–PKG–ATP-sensitive potassium channel signaling pathway[1]. Kaurenoic acid is a diterpene from Sphagneticola trilobata, inhibits Inflammatory Pain by the inhibition of cytokine production and activation of the NO–cyclic GMP–PKG–ATP-sensitive potassium channel signaling pathway[1].
Epi-coprostanol
Epi-coprostanol, also known as epicholestanol or presteron, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, epi-coprostanol is considered to be a sterol lipid molecule. Epi-coprostanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Epi-coprostanol is a 27 carbon stanol formed from the biohydrogenation of cholesterol (cholest-5en-3β-ol) in the gut of most higher animals and birds. It is a breakdown product of 5b-coprastanol and can be found in treated sewage. It is considered to be an antioxidant and is a major constituent of ambergris. [HMDB] Same as: D01527
Gardenoside
A cyclopentapyran that is 7-deoxyloganin with a methyl and hydrogen replaced by hydroxy and hydroxymethyl groups at position 7. Gardenoside is a natural product found in Gardenia jasminoides, Catunaregam obovata, and other organisms with data available. Gardenoside is a natural compound found in Gardenia fruits, with hepatoprotective properties. Gardenoside suppresses the pain of chronic constriction injury by regulating the P2X3 and P2X7 receptors. Gardenoside has an inhibitory effect on free fatty acids (FFA)-induced cellular steatosis[1][2]. Gardenoside is a natural compound found in Gardenia fruits, with hepatoprotective properties. Gardenoside suppresses the pain of chronic constriction injury by regulating the P2X3 and P2X7 receptors. Gardenoside has an inhibitory effect on free fatty acids (FFA)-induced cellular steatosis[1][2]. Gardenoside is a natural compound found in Gardenia fruits, with hepatoprotective properties. Gardenoside suppresses the pain of chronic constriction injury by regulating the P2X3 and P2X7 receptors. Gardenoside has an inhibitory effect on free fatty acids (FFA)-induced cellular steatosis[1][2].
alpha-Bixin
D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids Principal colouring matter of Bixa orellana (annatto) seeds [DFC] Principal colouring matter of Bixa orellana (annatto) seeds. Bixin (BX), isolated from the seeds of Bixa orellana, is a carotenoid, possessing anti-inflammatory, anti-tumor and anti-oxidant activities. Bixin treatment ameliorated cardiac dysfunction through inhibiting fibrosis, inflammation and reactive oxygen species (ROS) generation[1].
5alpha-Cholestane
5alpha-Cholestane is found in potato. Cholestane is a saturated 27-carbon steroid precursor which serves as the basis for many organic molecules. (Wikipedia). Cholestane is a saturated 27-carbon steroid precursor which serves as the basis for many organic molecules. 5alpha-Cholestane is found in potato.
Phyllanthin
Phyllanthin is a major bioactive lignan component of Phyllanthus amarus. Phyllanthin exhibits high antioxidative and hepatoprotective properties[1]. Phyllanthin is a major bioactive lignan component of Phyllanthus amarus. Phyllanthin exhibits high antioxidative and hepatoprotective properties[1].
Dehydrolithocholic acid
D005765 - Gastrointestinal Agents > D001647 - Bile Acids and Salts D005765 - Gastrointestinal Agents > D002793 - Cholic Acids
Cyazofamid
Dihydrotestosterone
Dihydrotestosterone is a potent androgenic metabolite of testosterone. Dihydrotestosterone (DHT) is generated by a 5-alpha reduction of testosterone. Unlike testosterone, DHT cannot be aromatized to estradiol therefore DHT is considered a pure androgenic steroid. -- Pubchem; Dihydrotestosterone (DHT) (INN: androstanolone) is a biologically active metabolite of the hormone testosterone, formed primarily in the prostate gland, testes, hair follicles, and adrenal glands by the enzyme 5-alpha-reductase by means of reducing the alpha 4,5 double-bond. Dihydrotestosterone belongs to the class of compounds called androgens, also commonly called androgenic hormones or testoids. DHT is thought to be approximately 30 times more potent than testosterone because of increased affinity to the androgen receptor. A potent androgenic metabolite of testosterone. Dihydrotestosterone (DHT) is generated by a 5-alpha reduction of testosterone. Unlike testosterone, DHT cannot be aromatized to estradiol therefore DHT is considered a pure androgenic steroid. -- Pubchem; Dihydrotestosterone (DHT) (INN: androstanolone) is a biologically active metabolite of the hormone testosterone, formed primarily in the prostate gland, testes, hair follicles, and adrenal glands by the enzyme 5-alpha-reductase by means of reducing the alpha 4,5 double-bond. Dihydrotestosterone belongs to the class of compounds called androgens, also commonly called androgenic hormones or testoids. DHT is thought to be approximately 30 times more potent than testosterone because of increased affinity to the androgen receptor. -- Wikipedia [HMDB] G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03B - Androgens > G03BB - 5-androstanon (3) derivatives A - Alimentary tract and metabolism > A14 - Anabolic agents for systemic use > A14A - Anabolic steroids > A14AA - Androstan derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D000728 - Androgens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone
9,10-Epoxystearic acid
9,10-epoxystearate, also known as 18:0(9ep) or 9,10-epoxystearic acid, 14c-acid, belongs to lineolic acids and derivatives class of compounds. Those are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Thus, 9,10-epoxystearate is considered to be an octadecanoid lipid molecule. 9,10-epoxystearate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 9,10-epoxystearate can be found in a number of food items such as garden cress, silver linden, european chestnut, and soft-necked garlic, which makes 9,10-epoxystearate a potential biomarker for the consumption of these food products.
dUDP
dUDP is a derivative of nucleic acid UTP, in which the -OH (hydroxyl) group on the 2 carbon on the nucleotides pentose has been removed (hence the deoxy- part of the name). Additionally, the diphosphate of the name indicates that one of the phosphoryl groups of UTP has been removed, most likely by hydrolysis . [HMDB]. dUDP is found in many foods, some of which are yardlong bean, jackfruit, parsley, and red beetroot. dUDP is a derivative of nucleic acid UTP, in which the -OH (hydroxyl) group on the 2 carbon on the nucleotides pentose has been removed (hence the deoxy- part of the name). Additionally, the diphosphate of the name indicates that one of the phosphoryl groups of UTP has been removed, most likely by hydrolysis (Wikipedia).
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.
Norathyriol
A polyphenol metabolite detected in biological fluids [PhenolExplorer]
2-Methylcitric acid
Methylcitric acid (MCA) is elevated in body fluids of patients with propionic acidaemia (PA; OMIM 232000, 232050), methylmalonic aciduria (MMA; OMIM 251000, 251120) and multiple carboxylase deficiency (OMIM 253260, 253270), which are inherited disorders. MCA is formed by condensation of accumulated propionyl- CoA and oxalacetate by the enzyme si-citrate synthase (EC 4.1.3.7). MCA molecule has two stereogenic centers so that it can occur in the form of four stereoisomers. Only two stereoisomers of MCA, (2S, 3S) and (2R, 3S), were found in human urine (PMID: 17295121). Methylcitric acid (MCA) is elevated in body fluids of patients with propionic acidaemia (PA; OMIM 232000, 232050), methylmalonic aciduria (MMA; OMIM 251000, 251120) and multiple carboxylase deficiency (OMIM 253260, 253270). MCA is formed by condensation of accumulated propionyl- CoA and oxalacetate by the enzyme si-citrate synthase (EC 4.1.3.7). MCA molecule has two stereogenic centers so that it can occur in the form of four stereoisomers. Only two stereoisomers of MCA, (2S, 3S) and (2R, 3S), were found in human urine. (PMID: 17295121) [HMDB] 2-Methylcitric acid (Methylcitric acid) is an endogenous metabolite in the 2-methylcitric acid cycle. 2-Methylcitric acid accumulates in methylmalonic and propionic acidemias and acts as a marker metabolite. 2-Methylcitric acid markedly inhibits ADP-stimulated and uncoupled respiration in mitochondria supported by glutamate[1]. 2-Methylcitric acid (Methylcitric acid) is an endogenous metabolite in the 2-methylcitric acid cycle. 2-Methylcitric acid accumulates in methylmalonic and propionic acidemias and acts as a marker metabolite. 2-Methylcitric acid markedly inhibits ADP-stimulated and uncoupled respiration in mitochondria supported by glutamate[1]. 2-Methylcitric acid (Methylcitric acid) is an endogenous metabolite in the 2-methylcitric acid cycle. 2-Methylcitric acid accumulates in methylmalonic and propionic acidemias and acts as a marker metabolite. 2-Methylcitric acid markedly inhibits ADP-stimulated and uncoupled respiration in mitochondria supported by glutamate[1].
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].
Glyceric acid 1,3-biphosphate
Glyceric acid 1,3-biphosphate (CAS: 1981-49-3), also known as 1,3-bisphosphoglycerate (1,3BPG) or PGAP, is a 3-carbon organic molecule present in most, if not all living creatures. It primarily exists as a metabolic intermediate in glycolysis during respiration. 1,3BPG has been recognized as regulatory signal implicated in the control of metabolism, oxygen affinity of red cells, and other cellular functions. 1,3BPG concentration in erythrocytes changes in a number of pathological conditions, such as inherited phosphoglycerate kinase deficiency in erythrocytes (involved in the synthesis and breakdown of 1,3BPG) (PMID: 3555887). Glyceric acid 1,3-biphosphate is phosphorylated at the number 1 and 3 carbons. The result of this phosphorylation gives 1,3BPG important biological properties such as the ability to phosphorylate ADP to form the energy storage molecule ATP (Wikipedia). 3-phospho-d-glyceroyl phosphate, also known as 1,3-bisphospho-D-glycerate or D-glycerate 1,3-diphosphate, is a member of the class of compounds known as acyl monophosphates. Acyl monophosphates are organic compounds containing a monophosphate linked to an acyl group. They have the general structure R-CO-P(O)(O)OH, R=H or organyl. 3-phospho-d-glyceroyl phosphate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). 3-phospho-d-glyceroyl phosphate can be found in a number of food items such as tamarind, narrowleaf cattail, mustard spinach, and cereals and cereal products, which makes 3-phospho-d-glyceroyl phosphate a potential biomarker for the consumption of these food products. 3-phospho-d-glyceroyl phosphate exists in E.coli (prokaryote) and yeast (eukaryote).
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]
Dihydrolipoamide
Dihydrolipoamide is an intermediate in glycolysis/gluconeogenesis, citrate cycle (TCA cycle), alanine, aspartate and pyruvate metabolism, and valine, leucine and isoleucine degradation (KEGG ID C00579). It is converted to lipoamide via the enzyme dihydrolipoamide dehydrogenase [EC:1.8.1.4]. Dihydrolipoamide is also a substrate of enzyme Acyltransferases [EC 2.3.1.-]. (KEGG) [HMDB]. Dihydrolipoamide is found in many foods, some of which are enokitake, mugwort, welsh onion, and tea. Dihydrolipoamide is an intermediate in glycolysis/gluconeogenesis, citrate cycle (TCA cycle), alanine, aspartate and pyruvate metabolism, and valine, leucine and isoleucine degradation (KEGG ID C00579). It is converted to lipoamide via the enzyme dihydrolipoamide dehydrogenase [EC:1.8.1.4]. Dihydrolipoamide is also a substrate of enzyme Acyltransferases [EC 2.3.1.-]. (KEGG).
Xanthosine 5-triphosphate
Xanthosine 5-triphosphate (XTP) is a Guanosine triphosphate (GTP) analogue. The base of XTP, xanthine, bears a keto group instead of an amino group at C2 of the purine rings. XTP can substitute for GTP in supporting receptor-mediated adenylyl cyclase activation. XTP competitively inhibits the binding of GTP to the guanine nucleotide-binding site of retinal G-protein, transducin (TD). These suggests that GTP, ITP, and XTP are differential signal sorters and signal amplifiers at the G-protein level. G-proteins mediate signal transfer from receptors to effector systems. (PMID: 9337071). Xanthosine 5-triphosphate is an intermediate of the Purine metabolism pathway, a substrate of the enzymes dinucleoside tetraphosphatase (EC 3.6.1.17) and nucleoside-triphosphate pyrophosphatase (EC 3.6.1.19). (KEGG). Xanthosine 5-triphosphate (XTP) is a Guanosine triphosphate (GTP) analogue. The base of XTP, xanthine, bears a keto group instead of an amino group at C2 of the purine rings. XTP can substitute for GTP in supporting receptor-mediated adenylyl cyclase activation. XTP competitively inhibits the binding of GTP to the guanine nucleotide-binding site of retinal G-protein, transducin (TD). These suggests that GTP, ITP, and XTP are differential signal sorters and signal amplifiers at the G-protein level. G-proteins mediate signal transfer from receptors to effector systems. (PMID: 9337071)
2-Keto-glutaramic acid
deaminated metabolite of glutamine in csf of patients with hepatic coma; intermediate in the detoxification of ammonia in brain; structure [HMDB] deaminated metabolite of glutamine in csf of patients with hepatic coma; intermediate in the detoxification of ammonia in brain; structure.
3-Mercaptopyruvic acid
3-Mercaptopyruvic acid, also known as 3-mercapto-2-oxopropanoate or beta-thiopyruvate, belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. 3-Mercaptopyruvic acid is an intermediate in cysteine metabolism. 3-Mercaptopyruvic acid exists in all living organisms, ranging from bacteria to humans. Within humans, 3-mercaptopyruvic acid participates in a number of enzymatic reactions. In particular, 3-mercaptopyruvic acid and cyanide can be converted into pyruvic acid and thiocyanate; which is mediated by the enzyme 3-mercaptopyruvate sulfurtransferase. In addition, 3-mercaptopyruvic acid can be biosynthesized from 3-mercaptolactic acid; which is mediated by the enzyme L-lactate dehydrogenase. It has been studied as a potential treatment for cyanide poisoning, but its half-life is too short for it to be clinically effective. In humans, 3-mercaptopyruvic acid is involved in cystinosis, ocular nonnephropathic. Outside of the human body, 3-mercaptopyruvic acid has been detected, but not quantified in several different foods, such as lima beans, spinachs, shallots, mexican groundcherries, and white lupines. This could make 3-mercaptopyruvic acid a potential biomarker for the consumption of these foods. 3-mercaptopyruvic acid, also known as beta-mercaptopyruvate or beta-thiopyruvic acid, belongs to alpha-keto acids and derivatives class of compounds. Those are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. 3-mercaptopyruvic acid is slightly soluble (in water) and a moderately acidic compound (based on its pKa). 3-mercaptopyruvic acid can be found in a number of food items such as garland chrysanthemum, rubus (blackberry, raspberry), tarragon, and arrowhead, which makes 3-mercaptopyruvic acid a potential biomarker for the consumption of these food products. 3-mercaptopyruvic acid exists in all living organisms, ranging from bacteria to humans. In humans, 3-mercaptopyruvic acid is involved in a couple of metabolic pathways, which include cysteine metabolism and cystinosis, ocular nonnephropathic. 3-mercaptopyruvic acid is also involved in beta-mercaptolactate-cysteine disulfiduria, which is a metabolic disorder. 3-Mercaptopyruvic acid is an intermediate in cysteine metabolism. It has been studied as a potential treatment for cyanide poisoning, but its half-life is too short for it to be clinically effective. Instead, prodrugs, such as sulfanegen, are being evaluated to compensate for the short half-life of 3-mercaptopyruvic acid .
Dihydroxyfumaric acid
Dihydroxyfumaric acid is a known generator of superoxide anions and by hydroxyl free radicals. Dihydroxyfumarate exposure can cause insulin inhibitory effects. It can spontaneously convert to hydroxypyruvate or to oxaloglycolate. [HMDB] Dihydroxyfumaric acid is a known generator of superoxide anions and by hydroxyl free radicals. Dihydroxyfumarate exposure can cause insulin inhibitory effects. It can spontaneously convert to hydroxypyruvate or to oxaloglycolate.
S-Formylglutathione
S-Formylglutathione, also known as L-gamma-glutamyl-S-formyl-L-cysteinylglycine, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of three to ten alpha-amino acids joined by peptide bonds. S-Formylglutathione is a very strong basic compound (based on its pKa). S-Formylglutathione exists in all living species, ranging from bacteria to humans. Outside of the human body, S-formylglutathione has been detected, but not quantified in, several different foods, such as sweet marjorams, muscadine grapes, amaranths, lemon verbena, and garden tomato. This could make S-formylglutathione a potential biomarker for the consumption of these foods. S-Formylglutathione is formed from the oxidation of S-hydroxymethylglutathione by the enzyme formaldehyde dehydrogenase (FDH; EC 1.2.1.1) in the presence of NAD (PMID: 2806555). S-Formylglutathione is formed from the oxidation of S-hydroxymethylglutathione by the enzyme formaldehyde dehydrogenase (FDH; EC 1.2.1.1) in the presence of NAD (PubMed ID 2806555) [HMDB]. S-Formylglutathione is found in many foods, some of which are horseradish tree, wild carrot, japanese walnut, and red beetroot.
18-Hydroxycorticosterone
18-Hydroxycorticosterone is a corticosteroid and a derivative of corticosterone. If it is present in sufficiently high concentrations, it can lead to serious electrolyte imbalances (an electrolyte toxin). 18-Hydroxycorticosterone serves as an intermediate in the synthesis of aldosterone by the enzyme aldosterone synthase in the zona glomerulosa. Chronically high levels of 18-hydroxycorticosterone are associated with at least three inborn errors of metabolism including adrenal hyperplasia type V, corticosterone methyl oxidase I deficiency, and corticosterone methyl oxidase II deficiency. Each of these conditions is characterized by excessive amounts of sodium being released in the urine (salt wasting), along with insufficient release of potassium in the urine, usually beginning in the first few weeks of life. This imbalance leads to low levels of sodium and high levels of potassium in the blood (hyponatremia and hyperkalemia, respectively). Individuals with corticosterone methyloxidase deficiency can also have high levels of acid in the blood (metabolic acidosis). Acidosis typically occurs when arterial pH falls below 7.35. In infants with acidosis the initial symptoms include poor feeding, vomiting, loss of appetite, weak muscle tone (hypotonia), and lack of energy (lethargy). The hyponatremia, hyperkalemia, and metabolic acidosis associated with corticosterone methyloxidase deficiency can cause nausea, vomiting, dehydration, low blood pressure, extreme tiredness (fatigue), and muscle weakness. 11 beta,18,21-Trihydroxypregn-4-ene-3,20-dione. 18-Hydroxycorticosterone is a derivative of corticosterone. It serves as an intermediate in the synthesis of aldosterone by the enzyme aldosterone synthase in the zona glomerulosa. [HMDB] D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
(3S)-3,6-Diaminohexanoate
(3S)-3,6-Diaminohexanoate is found in the lysine degradation pathway. (3S)-3,6-Diaminohexanoate is created from L-lysine through the action of lysine 2,3-aminomutase [EC:5.4.3.2]. (3S)-3,6-Diaminohexanoate is then reversibly converted to (3S,5S)-3,5-Diaminohexanoate by beta-lysine 5,6-aminomutase [EC:5.4.3.3]. (3S)-3,6-Diaminohexanoate is found in the lysine degradation pathway.
Hydrogen selenide
Hydrogen selenide is a metabolite of selenium which could have potential antiangiogenic effect in the chemoprevention of cancer. The hydrogen selenide is a key intermediate in the selenium methylation metabolism of inorganic and organic selenium compounds. Accumulation of the hydrogen selenide resulting from inhibition of the selenium methylation metabolism, detoxification metabolic pathway of selenium, is found in animals following repeated administration of a toxic dose of selenocystine. The excess of the hydrogen selenide produced by inhibition of the selenium methylation metabolism contributes to the hepatotoxicity caused by selenocystine. (PMID: 9414580, 11799926) [HMDB] Hydrogen selenide is a metabolite of selenium which could have potential antiangiogenic effect in the chemoprevention of cancer. The hydrogen selenide is a key intermediate in the selenium methylation metabolism of inorganic and organic selenium compounds. Accumulation of the hydrogen selenide resulting from inhibition of the selenium methylation metabolism, detoxification metabolic pathway of selenium, is found in animals following repeated administration of a toxic dose of selenocystine. The excess of the hydrogen selenide produced by inhibition of the selenium methylation metabolism contributes to the hepatotoxicity caused by selenocystine. (PMID: 9414580, 11799926).
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
L-Erythrulose
L-Erythrulose is an extremely reactive ketose, which rapidly glycates and crosslinks proteins, and therefore may mediate the(L-ascorbate) AsA-dependent modification of protein (ascorbylation) seen in vitro, and also proposed to occur in vivo in human lens during diabetic and age-onset cataract formation.(PMID: 10727845) [HMDB] L-Erythrulose is an extremely reactive ketose, which rapidly glycates and crosslinks proteins, and therefore may mediate the(L-ascorbate) AsA-dependent modification of protein (ascorbylation) seen in vitro, and also proposed to occur in vivo in human lens during diabetic and age-onset cataract formation.(PMID: 10727845).
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).
Phosphoribosyl-ATP
Phosphoribosyl-ATP belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribonucleotides with a triphosphate group linked to the ribose moiety. Outside of the human body, phosphoribosyl-ATP has been detected, but not quantified in, several different foods, such as soybeans, cumins, cabbages, common thymes, and parsnips. This could make phosphoribosyl-ATP a potential biomarker for the consumption of these foods. Phosphoribosyl-ATP takes part in the histidine metabolism pathway. Specifically, phosphoribosyl-ATP is a substrate for phosphoribosyl pyrophosphate synthetase.
L-Glutamic acid 5-phosphate
L-Glutamic acid 5-phosphate is an intermediate in the urea cycle and the metabolism of amino groups. It is a substrate of aldehyde dehydrogenase 18 family, member A1 [EC:2.7.2.11 1.2.1.41] (KEGG)In citrulline biosynthesis, it is a substrate of the enzyme glutamate-5-semialdehyde dehydrogenase [EC 1.2.1.41] and in proline synthesis it is a substrate of the enzyme Glutamate 5-kinase [EC 2.7.2.11] (BioCyc). L-Glutamic acid 5-phosphate is an intermediate in the urea cycle and metabolism of amino groups, a substrate of aldehyde dehydrogenase 18 family, member A1 [EC:2.7.2.11 1.2.1.41] (KEGG)
Ethyl acetoacetate
Ethyl acetoacetate (EAA) is found in coffee and coffee products as well as in strawberry and yellow passion fruit juice. Ethyl acetoacetate is a flavouring agent. The organic compound ethyl acetoacetate is the ethyl ester of acetoacetic acid. It is mainly used as a chemical intermediate in the production of a wide variety of compounds, such as amino acids, analgesics, antibiotics, antimalarial agents, antipyrine, aminopyrine, and vitamin B1, as well as in the manufacture of dyes, inks, lacquers, perfumes, plastics, and yellow paint pigments (Wikipedia). The organic compound ethyl acetoacetate (EAA) is the ethyl ester of acetoacetic acid. It is mainly used as a chemical intermediate in the production of a wide variety of compounds, such as amino acids, analgesics, antibiotics, antimalarial agents, antipyrine and aminopyrine, and vitamin B1; as well as the manufacture of dyes, inks, lacquers, perfumes, plastics, and yellow paint pigments. Alone, it is used as a flavoring for food.
(S)-3-Hydroxy-N-methylcoclaurine
(S)-3-Hydroxy-N-methylcoclaurine is an intermediate in the biosynthesis of alkaloids (KEGG ID C05202). It is the 10th to last step in the synthesis of morphine and is converted from (s)-N-methylcoclaurine via the enzyme tyrosinase [EC:1.14.18.1]. It is then converted to (S)-reticuline. [HMDB] (S)-3-Hydroxy-N-methylcoclaurine is an intermediate in the biosynthesis of alkaloids (KEGG ID C05202). It is the 10th to last step in the synthesis of morphine and is converted from (s)-N-methylcoclaurine via the enzyme tyrosinase [EC:1.14.18.1]. It is then converted to (S)-reticuline.
dihydrocorticosterone
Dihydropteridine
Dihydropteridine is a generic compound; the product of the reduction of 5,6,7,8-Tetrahydropteridine, which is catalyzed by 6,7-dihydropteridine reductase (EC 1.5.1.34). (KEGG) This compound is recognised as a cause of tetrahydrobiopterin (BH(4)) deficiency, leading to hyperphenylalaninemia (HPA) and impaired biogenic amine deficiency. (PMID: 14705166). A generic compound; the product of the reduction of 5,6,7,8-Tetrahydropteridine, which is catalyzed by 6,7-dihydropteridine reductase (EC 1.5.1.34). (KEGG) This compound is recognised as a cause of tetrahydrobiopterin (BH(4)) deficiency, leading to hyperphenylalaninemia (HPA) and impaired biogenic amine deficiency. (PMID: 14705166) [HMDB]
Selenate
Selenate, also known as selenic acid, is a member of the class of compounds known as non-metal selanates. These are inorganic non-metallic compounds containing a selenate as its largest oxoanion. Selenate can be found in a number of foods such as chives, naranjillas, moth beans, other soy products, black crowberries, rapes, acorns, and Alaska blueberries. Selenates are analogous to sulfates and have similar chemistry (Wikipedia). They are highly soluble in aqueous solutions at ambient temperatures (Wikipedia). Selenate can be metabolized to methyl-2-acetamido-2-deoxy-1-seleno-β-D-galactopyranoside (SeSug1) and methyl-2-amino-2-deoxy-1-seleno-β-D-galactopyranoside (SeSug3) (PMID: 25270623). Selenate is metabolized only marginally and is excreted rapidly via urine generally (PMID: 25270623). Sodium selenate is effectively used for bio-fortification of crops hence fortifying food/feed to mitigate selenium deficiency in humans and livestock (Wikipedia). The decahydrate is a common ingredient in multivitamins and livestock feed as a source of selenium (Wikipedia). D020011 - Protective Agents > D000975 - Antioxidants D018977 - Micronutrients > D014131 - Trace Elements
N(omega)-Hydroxyarginine
N-omega-hydroxy-l-arginine, also known as 6-noha, belongs to arginine and derivatives class of compounds. Those are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-omega-hydroxy-l-arginine is slightly soluble (in water) and a moderately acidic compound (based on its pKa). N-omega-hydroxy-l-arginine can be found in a number of food items such as chinese cinnamon, chervil, sugar apple, and safflower, which makes N-omega-hydroxy-l-arginine a potential biomarker for the consumption of these food products. N(omega)-Hydroxyarginine is a product of the arginine-nitric oxide pathway, and is the first intermediate in the process catalyzed by nitric oxide synthase (NOS) (EC 1.14.13.99). NOS is a heme protein that catalyzes the oxygenation of L-arginine in the presence of NADPH to form nitric oxide and citrulline. N(omega)-Hydroxyarginine appears to interfere with cell proliferation/cell growth by inhibiting arginase, a binuclear Mn(2+) metalloenzyme that catalyzes the hydrolysis of L-arginine to L-ornithine and urea (EC 3.5.3.1). Arginase has 6R-tetrahydrobiopterin (H4B) as an enzyme-bound cofactor (PMID: 11259671, 11258880, 14504282, 9735327).
11-Dehydro-thromboxane B2
11-Dehydro-thromboxane B2, a stable thromboxane metabolite, is a full agonist of chemoattractant receptor-homologous molecule expressed on TH2 cells (CRTH2) in human eosinophils and basophils. Given its production in the allergic lung, antagonism of the 11-dehydro- thromboxane B2/CRTH2axis may be of therapeutic relevance. (PMID 14668348)Thromboxanes 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. 11-Dehydro-thromboxane B2, a stable thromboxane metabolite, is a full agonist of chemoattractant receptor-homologous molecule expressed on TH2 cells (CRTH2) in human eosinophils and basophils. Given its production in the allergic lung, antagonism of the 11-dehydro- thromboxane B2/CRTH2axis may be of therapeutic relevance. (PMID 14668348)
(KDO)2-lipid IVA
Lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues.
Tetrahymanol
Tetrahymanol is involved in the terpenoid biosynthesis pathway. Tetrahymanol is produced from squalene. [HMDB] Tetrahymanol is involved in the terpenoid biosynthesis pathway. Tetrahymanol is produced from squalene.
Imidazolone
Imidazolone is one of the major advanced glycation end (AGE) products, that accumulate in neurons in different areas of human brain tissue localized especially in human pyramidal CA4 neurons in the hippocampus in an age-dependent manner.(PubMed ID 12406185 ) [HMDB] Imidazolone is one of the major advanced glycation end (AGE) products that accumulate in neurons in different areas of human brain tissue localized especially in human pyramidal CA4 neurons in the hippocampus in an age-dependent manner (PMID: 12406185).
N-Methylserotonin
N-methylserotonin is a product of the serotonin-degradative pathway, found in urine specimens of patients with psychiatric disorders (PubMed ID 8747157 ).
Calcitonin
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D000077264 - Calcium-Regulating Hormones and Agents D050071 - Bone Density Conservation Agents
Dorzolamide
Dorzolamide is only found in individuals that have used or taken this drug. It is a carbonic anhydrase (CA) inhibitor. It is used in ophthalmic solutions (Trusopt) to lower intraocular pressure (IOP) in open-angle glaucoma and ocular hypertension.Dorzolamide is a sulfonamide and a highly specific carbonic anhydrase II (CA-II) inhibitor, which is the main CA isoenzyme involved in aqueous humor secretion. Inhibition of CA-II in the ciliary processes of the eye decreases aqueous humor secretion, presumably by slowing the formation of bicarbonate ions with subsequent reduction in sodium and fluid transport. Dorzolamide also accumulates in red blood cells as a result of CA-II binding, as CA-II is found predominantly in erythrocytes. However, sufficient CA-II activity remains so that adverse effects due to systemic CA inhibition are not observed. S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01EC - Carbonic anhydrase inhibitors D004791 - Enzyme Inhibitors > D002257 - Carbonic Anhydrase Inhibitors D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents C471 - Enzyme Inhibitor > C29577 - Carbonic Anhydrase Inhibitor
OCTAMETHYLTRISILOXANE
P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03A - Ectoparasiticides, incl. scabicides D001697 - Biomedical and Dental Materials
Olsalazine
Olsalazine is an anti-inflammatory drug used in the treatment of Inflammatory Bowel Disease and Ulcerative Colitis. Olsalazine is a derivative of salicylic acid. Inactive by itself (it is a prodrug), it is converted by the bacteria in the colon to mesalamine. Mesalamine works as an anti-inflammatory agent in treating inflammatory diseases of the intestines. A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07E - Intestinal antiinflammatory agents > A07EC - Aminosalicylic acid and similar agents D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D005765 - Gastrointestinal Agents D018501 - Antirheumatic Agents
Lysergic acid
An ergoline alkaloid comprising 6-methylergoline having additional unsaturation at the 9,10-position and a carboxy group at the 8-position.
Pancuronium
D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents > D009466 - Neuromuscular Blocking Agents M - Musculo-skeletal system > M03 - Muscle relaxants > M03A - Muscle relaxants, peripherally acting agents D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant
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
Nandrolone phenpropionate
Nandrolone phenpropionate is only found in individuals that have used or taken this drug. It is a C18 steroid with androgenic and anabolic properties. It is generally prepared from alkyl ethers of estradiol to resemble testosterone but less one carbon at the 19 position. It is a schedule III drug in the U.S. Nandrolone is an androgen receptor agonist. The drug bound to the receptor complexes which allows it to enter the nucleus and bind directly to specific nucleotide sequences of the chromosomal DNA. The areas of binding are called hormone response elements (HREs), and influence transcriptional activity of certain genes, producing the androgen effects. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D045930 - Anabolic Agents C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
Prednisolone Acetate
C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents
Eutypine
Eutypine is a member of the class of compounds known as hydroxybenzaldehydes. Hydroxybenzaldehydes are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. Eutypine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Eutypine can be found in common grape, which makes eutypine a potential biomarker for the consumption of this food product.
Asitribin
Asiminacin is found in fruits. Asiminacin is a constituent of Asimina triloba (pawpaw) and Annona squamosa (sugar apple). Constituent of the seeds of Asimina triloba (pawpaw). Asitribin is found in fruits.
Valerenic acid
Valerenic acid is found in fats and oils. Valerenic acid is a constituent of Valeriana officinalis (valerian) Valerenic acid is a sesquiterpenoid constituent of the essential oil of the Valerian plant Constituent of Valeriana officinalis (valerian) Valerenic acid ((-)-Valerenic Acid), a sesquiterpenoid, is an orally active positive allosteric modulator of GABAA receptors. Valerenic acid is also a partial agonist of the 5-HT5a receptor. Valerenic acid mediates anxiolytic activity via GABAA receptors containing the β3 subunit. Valerenic acid also exhibits potent antioxidant properties[1][2][3].
Gamma-glutamylglutamate
gammaGlutamylglutamic acid is made of two glutamic acid molecules. Glutamic acid (Glu), also referred to as glutamate (the anion), is one of the 20 proteinogenic amino acids. It is not among the essential amino acids. Glutamate is a key molecule in cellular metabolism. In humans, dietary proteins are broken down by digestion into amino acids, which serves as metabolic fuel or other functional roles in the body. Glutamate is the most abundant fast excitatory neurotransmitter in the mammalian nervous system. At chemical synapses, glutamate is stored in vesicles. Nerve impulses trigger release of glutamate from the pre-synaptic cell. In the opposing post-synaptic cell, glutamate receptors, such as the NMDA receptor, bind glutamate and are activated. Because of its role in synaptic plasticity, it is believed that glutamic acid is involved in cognitive functions like learning and memory in the brain. Glutamate transporters are found in neuronal and glial membranes. They rapidly remove glutamate from the extracellular space. In brain injury or disease, they can work in reverse and excess glutamate can accumulate outside cells. This process causes calcium ions to enter cells via NMDA receptor channels, leading to neuronal damage and eventual cell death, and is called excitotoxicity. The mechanisms of cell death include: * Damage to mitochondria from excessively high intracellular Ca2+. * Glu/Ca2+-mediated promotion of transcription factors for pro-apoptotic genes, or downregulation of transcription factors for anti-apoptotic genes. Excitotoxicity due to glutamate occurs as part of the ischemic cascade and is associated with stroke and diseases like amyotrophic lateral sclerosis, lathyrism, and Alzheimers disease. glutamic acid has been implicated in epileptic seizures. Microinjection of glutamic acid into neurons produces spontaneous depolarization around one second apart, and this firing pattern is similar to what is known as paroxysmal depolarizing shift in epileptic attacks. This change in the resting membrane potential at seizure foci could cause spontaneous opening of voltage activated calcium channels, leading to glutamic acid release and further depolarization. (http://en.wikipedia.org/wiki/Glutamic_acid) [HMDB] gamma-Glutamylglutamic acid is a dipeptide composed of gamma-glutamate and glutamic acid. Glutamic acid (Glu), also referred to as glutamate (the anion), is one of the 20 proteinogenic amino acids. It is not among the essential amino acids. Glutamate is a key molecule in cellular metabolism. In humans, dietary proteins are broken down by digestion into amino acids, which serve as metabolic fuel and other functional roles in the body. Glutamate is the most abundant fast excitatory neurotransmitter in the mammalian nervous system. At chemical synapses, glutamate is stored in vesicles. Nerve impulses trigger release of glutamate from the pre-synaptic cell. In the opposing post-synaptic cell, glutamate receptors, such as the NMDA receptor, bind glutamate and are activated. Because of its role in synaptic plasticity, it is believed that glutamic acid is involved in cognitive functions like learning and memory in the brain. Glutamate transporters are found in neuronal and glial membranes. They rapidly remove glutamate from the extracellular space. In brain injury or disease, they can work in reverse and excess glutamate can accumulate outside cells. This process causes calcium ions to enter cells via NMDA receptor channels, leading to neuronal damage and eventual cell death, and is called excitotoxicity. The mechanisms of cell death include: (1) damage to mitochondria from excessively high intracellular Ca2+ (2) Glu/Ca2+-mediated promotion of transcription factors for pro-apoptotic genes, or downregulation of transcription factors for anti-apoptotic genes. Excitotoxicity due to glutamate occurs as part of the ischemic cascade and is associated with stroke and diseases like amyotrophic lateral sclerosis, lathyrism, and Alzheimers disease. Glutamic acid has been implicated in epileptic seizures. Microinjection of glutamic acid into neurons produce spontaneous depolarization around one second apart, and this firing pattern is similar to what is known as paroxysmal depolarizing shift in epileptic attacks. This change in the resting membrane potential at seizure foci could cause spontaneous opening of voltage activated calcium channels, leading to glutamic acid release and further depolarization (Wikipedia).
Trilobacin
Isolated from Asimina triloba (pawpaw), Annona squamosa (sugar apple), Annona purpurea (soncoya) and Rollinia mucosa (biriba). Asimicin is found in many foods, some of which are fruits, alcoholic beverages, sugar apple, and beverages. Bullatacin is found in alcoholic beverages. Bullatacin is isolated from Rollinia mucosa (biriba), Annona squamosa (sugar apple) and Annona reticulata (custard apple). D010575 - Pesticides > D007306 - Insecticides D000970 - Antineoplastic Agents D016573 - Agrochemicals
Patuletin
Pigment from flowers of French marigold Tagetes patula. Patuletin is found in german camomile, herbs and spices, and spinach. Patuletin is found in german camomile. Patuletin is a pigment from flowers of French marigold Tagetes patul D004791 - Enzyme Inhibitors
Arecaidine
Arecaidine is found in nuts. Arecaidine is an alkaloid from nuts of Areca catechu (betel nuts Arecaidine is a citraconoyl group. Arecaidine, a pyridine alkaloid, is a potent GABA uptake inhibitor. Arecaidine is a substrate of H+-coupled amino acid transporter 1 (PAT1, SLC36A1) and competitively inhibits L-proline uptake[1][2]. Arecaidine, a pyridine alkaloid, is a potent GABA uptake inhibitor. Arecaidine is a substrate of H+-coupled amino acid transporter 1 (PAT1, SLC36A1) and competitively inhibits L-proline uptake[1][2]. Arecaidine, a pyridine alkaloid, is a potent GABA uptake inhibitor. Arecaidine is a substrate of H+-coupled amino acid transporter 1 (PAT1, SLC36A1) and competitively inhibits L-proline uptake[1][2].
(E,E)-Trichostachine
(E,E)-Trichostachine is found in herbs and spices. (E,E)-Trichostachine is an alkaloid from Piper nigrum (pepper Alkaloid from Piper nigrum (pepper). (E,E)-Trichostachine is found in herbs and spices and pepper (spice).
Elemicin
Elemicin is an olefinic compound. Elemicin is a natural product found in Anemopsis californica, Asarum celsum, and other organisms with data available. Constituent of Elemi oil and Myristica fragrans (nutmeg). Elemicin is found in many foods, some of which are nutmeg, carrot, parsley, and tarragon. Elemicin is found in carrot. Elemicin is a constituent of Elemi oil and Myristica fragrans (nutmeg). Elemicin is an orally active alkenylbenzene widely distributed in many herbs and spices. Elemicin inhibits Stearoyl-CoA Desaturase 1 (SCD1) by metabolic activation. Elemicin has anti-influenza activities, antimicrobial, antioxidant, and antiviral activities. Elemicin and its reactive metabolite of 1′-Hydroxyelemicin can induce hepatotoxicity[1][2][3][4]. Elemicin is a alkenylbenzene widely distributed in many herbs and spices. Elemicin inhibits Stearoyl-CoA Desaturase 1 (SCD1) by metabolic activation. Elemicin is one of the main components in aromatic food and has antimicrobial, antioxidant, and antiviral activities. Elemicin possesses genotoxicity and carcinogenicity[1]. Elemicin is a alkenylbenzene widely distributed in many herbs and spices. Elemicin inhibits Stearoyl-CoA Desaturase 1 (SCD1) by metabolic activation. Elemicin is one of the main components in aromatic food and has antimicrobial, antioxidant, and antiviral activities. Elemicin possesses genotoxicity and carcinogenicity[1].
Arborinine
Arborinine is found in herbs and spices. Arborinine is an alkaloid from Ruta graveolens (rue
Graveoline
Graveoline is found in herbs and spices. Graveoline is an alkaloid from Ruta graveolens (rue). Alkaloid from Ruta graveolens (rue). Graveoline is found in herbs and spices. Graveoline (Rutamine) is an anti-cancer agent that can trigger apoptosis and autophagy in skin melanoma cells. Graveoline also exhibits antifungal activity[1]. Graveoline (Rutamine) is an anti-cancer agent that can trigger apoptosis and autophagy in skin melanoma cells. Graveoline also exhibits antifungal activity[1].
Robustine
A quinoline alkaloid that is furo[2,3-b]quinoline substituted by a methoxy and a hydroxy group at positions 4 and 8 respectively. Robustine, a furoquinoline alkaloid, from Dictamnus albus, exhibits inhibitory potency against human phosphodiesterase 5 (hPDE5A) in vitro[1]. Robustine, a furoquinoline alkaloid, from Dictamnus albus, exhibits inhibitory potency against human phosphodiesterase 5 (hPDE5A) in vitro[1].
Ginkgoic acid
Constituent of Ginkgo biloba (ginkgo) and minor constituent of cashew nut shell. Ginkgoic acid is found in many foods, some of which are ginkgo nuts, nuts, cashew nut, and fats and oils. Ginkgoic acid is found in cashew nut. Ginkgoic acid is a constituent of Ginkgo biloba (ginkgo) and minor constituent of cashew nut shell. D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates Ginkgolic Acid is a natural compound that inhibits SUMOylation with an IC50 of 3.0 μM in in vitro assay. Ginkgolic Acid is a natural compound that inhibits SUMOylation with an IC50 of 3.0 μM in in vitro assay.
Sulfometuron-methyl
D010575 - Pesticides > D006540 - Herbicides D004791 - Enzyme Inhibitors D016573 - Agrochemicals
Thiocarbohydrazide
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents
8-Bromoadenosine
8-Bromoadenosine is an adenosine analog. Adenosine analogs mostly act as smooth muscle vasodilators and have also been shown to inhibit cancer progression. Its popular products are adenosine phosphate, Acadesine (HY-13417), Clofarabine (HY-A0005), Fludarabine phosphate (HY-B0028) and Vidarabine (HY-B0277)[1].
Oligomycin C
An oligomycin with formula C45H74O10 that is oligomycin A in which the hydroxy group that is alpha- to a macrolide keto group has been replaced by a hydrogen. It is an inhibitor of the mitochondrial F1F0 ATP synthase. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D009840 - Oligomycins
16-epivellosimine
16-epivellosimine is a member of the class of compounds known as macroline alkaloids. Macroline alkaloids are alkaloids with a structure that is based on the tetracyclic macroline skeleton. The macroline skeleton arises by scission of the C-21 to N-4 bond of the akuammilan skeleton, and mostly occurs in bisindole alkaloids. 16-epivellosimine is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 16-epivellosimine can be found in a number of food items such as bitter gourd, red raspberry, orange bell pepper, and star anise, which makes 16-epivellosimine a potential biomarker for the consumption of these food products.
BPP 9a
D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D000806 - Angiotensin-Converting Enzyme Inhibitors C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C471 - Enzyme Inhibitor > C783 - Protease Inhibitor > C247 - ACE Inhibitor D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents Same as: D06076 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
2-Pentyl-3-phenyl-2-propenal
2-Pentyl-3-phenyl-2-propenal, also known as alpha-amylcinnamaldehyde or pentylcinnamaldehyde, is a member of the class of compounds known as cinnamaldehydes. Cinnamaldehydes are organic aromatic compounds containing a cinnamaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. 2-Pentyl-3-phenyl-2-propenal is practically insoluble in water. 2-Pentyl-3-phenyl-2-propenal is a flavouring agent and has a sweet, floral, and fruity taste. It is a non-carcinogenic (not listed by IARC) potentially toxic compound.
Argipressin
D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D014667 - Vasopressins D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D006401 - Hematologic Agents > D003029 - Coagulants > D006490 - Hemostatics D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D045283 - Natriuretic Agents > D050034 - Antidiuretic Agents Same as: D00101 Argipressin (Arg8-vasopressin) binds to the V1, V2, V3-vascular arginine vasopressin receptor, with a Kd value of 1.31 nM in A7r5 rat aortic smooth muscle cells for V1.
Talampanel
C78272 - Agent Affecting Nervous System > C47795 - CNS Stimulant Same as: D02696 Talampanel (LY300164) is an orally and selective α-amino-3-hydroxy-5-methyl-4-isoxazolepropionate (AMPA) receptor antagonis with anti-seizure activity[1]. Talampanel (IVAX) has neuroprotective effects in rodent stroke models[2]. Talampanel attenuates caspase-3 dependent apoptosis in mouse brain[2].
5-Fluorowillardiine
An alanine derivative that is L-alanine bearing a 5-fluorouracil-1-yl substituent at position 3. A more potent and selective AMPA receptor agonist (at hGluR1 and hGluR2) than AMPA itself (Ki = 14.7, 25.1, and 1820 nM for hGluR1, hGluR2 and hGluR5 respectively).
Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D002120 - Calcium Channel Agonists D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators
Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester
D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D002120 - Calcium Channel Agonists D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators
(1,2-diphenylethenyl)benzene
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists
alpha-Methylstyrene
alpha-Methylstyrene belongs to the family of Phenylpropenes. These are compounds containing a phenylpropene moeity, which consists of a propene substituent bound to a phenyl group.
Diethyl sulfate
D009676 - Noxae > D000477 - Alkylating Agents D009676 - Noxae > D009153 - Mutagens
4-(8-Methyl-9H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)benzenamine
D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D020011 - Protective Agents
Deforolimus
L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01E - Protein kinase inhibitors > L01EG - Mammalian target of rapamycin (mtor) kinase inhibitors C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor > C61074 - Serine/Threonine Kinase Inhibitor C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C2201 - mTOR Inhibitor Same as: D08900
17beta-Acetylestradiol
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones β-Estradiol 17-acetate is a metabolite of estradiol. Target: Others β-Estradiol 17-acetate is a metabolite of estradiol.
HC Toxin
A homodetic cyclic tetrapeptide made up from L-alanyl, D-alanyl, L-prolyl and 2-amino-8-oxo-9,10-epoxydecanoyl residues.
Dimethylurea
Dimethylurea (DMU) (IUPAC systematic name: 1,3-Dimethylurea ) is a urea derivative and used as an intermediate in organic synthesis. It is a colorless crystalline powder with little toxicity.
Lignocericyl coenzyme A
This compound belongs to the family of Acyl CoAs. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond.
Yessotoxin
Yessotoxin is found in mollusks. Toxic constituent of scallops (Patinopecten yessoensis). Toxic constituent of scallops (Patinopecten yessoensis). Yessotoxin is found in mollusks. D009676 - Noxae > D011042 - Poisons > D008978 - Mollusk Venoms D009676 - Noxae > D011042 - Poisons > D008387 - Marine Toxins D009676 - Noxae > D011042 - Poisons > D014688 - Venoms
Cinobufotalin
Cinobufotalin is a natural product found in Bufo and Bufo bufo with data available. Cinobufotalin is a bufadienolide isolated from toad venom and utilized in traditional Chinese medicine (TCM) for its cardiotonic, diuretic and hemostatic effects, with potential cytotoxic and antineoplastic activities. Upon administration and although the exact mechanism of action(s) (MoAs) through which this agent exerts its effects have yet to be fully discovered, cinobufotalin causes DNA fragmentation, decreases mitochondrial membrane potential (MMP), increases intracellular calcium (Ca2+) ion concentrations and reactive oxygen species (ROS) production, upregulates Fas protein and activates cytochrome C, various caspases, Bid and Bax. This causes cell cycle arrest, induces apoptosis and inhibits tumor cell growth and survival. In addition, cinobufotalin inhibits the activity of sphingosine kinase 1 (SphK1) and induces pro-apoptotic ceramide production, which further promotes tumor cell apoptosis. Cinobufotalin also induces mitochondrial protein cyclophilin D (Cyp-D)-dependent opening of the mitochondrial permeability transition pore (mPTP), which may contribute to cinobufotalin-induced non-apoptotic death of certain tumor cells. D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002018 - Bufanolides Cinobufotalin is a cardiotonic steroids or bufadienolides, is extracted from the skin secretions of the giant toads. Cinobufotalin has been used as a cardiotonic, diuretic and a hemostatic agent, Cinobufotalin is also a potential anti-lung cancer agent[1].
Neosaxitoxin
D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents > D009466 - Neuromuscular Blocking Agents Neosaxitoxin is produced by Protogonyaulax and found in shellfis D009676 - Noxae > D011042 - Poisons > D008978 - Mollusk Venoms D009676 - Noxae > D011042 - Poisons > D008387 - Marine Toxins D009676 - Noxae > D011042 - Poisons > D014688 - Venoms D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
2-(2-Aminoethyl)thiazole
D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D017442 - Histamine Agonists
Momilactone A
Momilactone A is found in cereals and cereal products. Momilactone A is a constituent of Oryza sativa (rice). Momilactone A. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=51415-07-7 (retrieved 2024-09-06) (CAS RN: 51415-07-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
(S)-3-Hydroxyisobutyryl-CoA
(S)-3-Hydroxyisobutyryl-CoA is s metabolite of 3-hydroxyisobutyryl-CoA hydrolase (EC 3.1.2.4 ) during beta-alanine metabolism (KEGG 00410), propanoate metabolism (KEGG 00640), and valine, leucine and isoleucine degradation (KEGG 00280). Deficiencies of this enzyme in valine degradation can result in hypotonia, poor feeding, motor delay, and subsequent neurological regression in infancy, episodes of ketoacidosis and Leigh-like changes in the basal ganglia on a magnetic resonance imaging scan (PMID 17160907). [HMDB] (S)-3-Hydroxyisobutyryl-CoA is s metabolite of 3-hydroxyisobutyryl-CoA hydrolase (EC 3.1.2.4 ) during beta-alanine metabolism (KEGG 00410), propanoate metabolism (KEGG 00640), and valine, leucine and isoleucine degradation (KEGG 00280). Deficiencies of this enzyme in valine degradation can result in hypotonia, poor feeding, motor delay, and subsequent neurological regression in infancy, episodes of ketoacidosis and Leigh-like changes in the basal ganglia on a magnetic resonance imaging scan (PMID 17160907).
flumequine
J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01M - Quinolone antibacterials D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic D004791 - Enzyme Inhibitors CONFIDENCE standard compound; INTERNAL_ID 1030 CONFIDENCE standard compound; INTERNAL_ID 8533 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3642
Graveoline
D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins Graveoline (Rutamine) is an anti-cancer agent that can trigger apoptosis and autophagy in skin melanoma cells. Graveoline also exhibits antifungal activity[1]. Graveoline (Rutamine) is an anti-cancer agent that can trigger apoptosis and autophagy in skin melanoma cells. Graveoline also exhibits antifungal activity[1].
CoA 4:1;O2
The (R)-enantiomer of methylmalonyl-CoA.
flurazepam
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CD - Benzodiazepine derivatives D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent CONFIDENCE standard compound; INTERNAL_ID 1631
beta-Bixin
beta-Bixin is a constituent of the pigment annatto found in Bixa orellana (achiote). Annatto has been linked with many cases of food-related allergies, and is the only natural food coloring believed to cause as many allergic-type reactions as artificial food coloring. Because it is a natural colorant, companies using annatto may label their products "all natural" or "no artificial colors". Annatto, sometimes called Roucou, is a derivative of the achiote trees of tropical regions of the Americas, used to produce a red food coloring and also as a flavoring. Its scent is described as "slightly peppery with a hint of nutmeg" and flavor as "slightly sweet and peppery". It is a major ingredient in the popular spice blend "Sazn" made by Goya Foods D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids Constituent of Bixa orellana (annatto) Beta-Bixin is a diterpenoid. Bixin (BX), isolated from the seeds of Bixa orellana, is a carotenoid, possessing anti-inflammatory, anti-tumor and anti-oxidant activities. Bixin treatment ameliorated cardiac dysfunction through inhibiting fibrosis, inflammation and reactive oxygen species (ROS) generation[1].
AI3-15121
2-hydroxyacetophenone is a monohydroxyacetophenone that is acetophenone in which one of the methyl hydrogens has been replaced by a hydroxy group. It is a primary alcohol, a primary alpha-hydroxy ketone and a monohydroxyacetophenone. 2-Hydroxyacetophenone is a natural product found in Carissa spinarum, Scutellaria baicalensis, and Carissa edulis with data available. 2-Hydroxyacetophenone is a principal root volatile of the Carissa edulis[1]. 2-Hydroxyacetophenone shows inhibitory effects on infection of HIV/SARS-CoV S pseudovirus with an IC50 of 1.8 mM[2]. 2-Hydroxyacetophenone is a principal root volatile of the Carissa edulis[1]. 2-Hydroxyacetophenone shows inhibitory effects on infection of HIV/SARS-CoV S pseudovirus with an IC50 of 1.8 mM[2].
7,8-Dihydroneopterin
7,8-Dihydroneopterin, also known as dihydroneopterin, belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are synthesized in several parts of the body, including the pineal gland. 7,8-Dihydroneopterin is a strong basic compound (based on its pKa). Within humans, 7,8-dihydroneopterin participates in a number of enzymatic reactions. In particular, 7,8-dihydroneopterin can be biosynthesized from sepiapterin; which is catalyzed by the enzyme sepiapterin reductase or carbonyl reductase [NADPH] 1. In humans, 7,8-dihydroneopterin is involved in the metabolic disorder called hyperphenylalaninemia due to 6-pyruvoyltetrahydropterin synthase (PTPS) deficiency. 7,8-Dihydroneopterin is produced by human monocyte-derived macrophages upon stimulation with interferon-gamma. Increased amounts of 7,8-dihydroneopterin in human body fluids are found in many disorders, including viral infections and autoimmune diseases (PMID: 12804528). 7,8-dihydroneopterin, also known as npr, belongs to biopterins and derivatives class of compounds. Those are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland. 7,8-dihydroneopterin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 7,8-dihydroneopterin can be found in a number of food items such as prickly pear, star anise, cocoa bean, and black salsify, which makes 7,8-dihydroneopterin a potential biomarker for the consumption of these food products. 7,8-dihydroneopterin exists in all living organisms, ranging from bacteria to humans. In humans, 7,8-dihydroneopterin is involved in the pterine biosynthesis. 7,8-dihydroneopterin is also involved in several metabolic disorders, some of which include hyperphenylalaninemia due to dhpr-deficiency, sepiapterin reductase deficiency, dopa-responsive dystonia, and hyperphenylalaniemia due to guanosine triphosphate cyclohydrolase deficiency. 7,8-Dihydroneopterin, an inflammation marker, induces cellular apoptosis in astrocytes and neurons via enhancement of nitric oxide synthase (iNOS) expression. 7,8-Dihydroneopterin can be used in the research of neurodegenerative diseases[1].
2,4-Diaminobutyric acid
2,4-Diaminobutyric acid, also known as 2,4-diaminobutanoate or Dbu, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). 2,4-Diaminobutyric acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2,4-Diaminobutyric acid exists in all living organisms, ranging from bacteria to humans. Outside of the human body, 2,4-Diaminobutyric acid has been detected, but not quantified in cow milk. This could make 2,4-diaminobutyric acid a potential biomarker for the consumption of these foods. 2,4-Diaminobutyric acid is a non-physiological, cationic amino acid analogue that is transported into cells by System A with potent antitumoral activity in vitro against human glioma cells, the result of the pronounced concentrated uptake of DAB in glioma cells to the extent that a cellular lysis could occur due to osmotic reasons. 2,4-Diaminobutyric acid is a non-physiological, cationic amino acid analogue that is transported into cells by System A with potent antitumoral activity in vitro against human glioma cells, the result of the pronounced concentrated uptake of DAB in glioma cells to the extent that a cellular lysis could occur due to osmotic reasons. (PMID: 1561943) [HMDB] L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro. L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro.
Flumequine
Ciprofloxacin is a broad-spectrum antibiotic that is active against both Gram-positive and Gram-negative bacteria. It functions by inhibiting DNA gyrase, a type II topoisomerase, and topoisomerase IV, enzymes necessary to separate bacterial DNA, thereby inhibiting cell division. Flumequine is a 9-fluoro-6,7-dihydro-5-methyl-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid. The molecular formula is C14H12FNO3 It is a white powder, odorless, flavorless, insoluble in water but soluble in organic solvent. Flumequine is a synthetic chemotherapeutic antibiotic of the fluoroquinolone drug class used to treat bacterial infections. It is a first-generation fluoroquinolone antibacterial that has been removed from clinical use and is no longer being marketed. It kills bacteria by interfering with the enzymes that cause DNA to unwind and duplicate. Flumequine was used in veterinarian medicine for the treatment of enteric infections (all infections of the intestinal tract), as well as to treat cattle, swine, chickens, and fish, but only in a limited number of countries. It was occasionally used in France (and a few other European Countries) to treat urinary tract infections under the trade name Apurone. However this was a limited indication because only minimal serum levels were achieved. The first quinolone used was nalidixic acid (was marketed in many countries as Negram) followed by the fluoroquinolone flumequine. The first-generation fluoroquinolone agents, such as flumequine, had poor distribution into the body tissues and limited activity. As such they were used mainly for treatment of urinary tract infections. Flumequine (benzo quinolizine) was first patented in 1973, (German Patent) by Rikker Labs. Flumequine is a known antimicrobial compound described and claimed in U.S. Pat. No. 3,896,131 (Example 3), July 22, 1975. Flumequine is the first quinolone compound with a fluorine atom at the C6-position of the related quinolone basic molecular structure. Even though this was the first fluoroquinolone, it is oftentimes overlooked when classifying the drugs within this class by generations and excluded from such a list. There continues to be considerable debate as to whether or not this DNA damage is to be considered one of the mechanisms of action concerning the severe adverse reactions experienced by some patients following fluoroquinolone therapy. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01M - Quinolone antibacterials D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic D004791 - Enzyme Inhibitors
Flurazepam
Flurazepam is only found in individuals that have used or taken this drug. It is a benzodiazepine derivative used mainly as a hypnotic. [PubChem]Flurazepam binds to an allosteric site on GABA-A receptors. Binding potentiates the action of GABA on GABA-A receptors by opening the chloride channel within the receptor, causing chloride influx and hyperpolarization. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CD - Benzodiazepine derivatives D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent
5beta-Coprostanol
Coprosterol or coprostanol is a cholesterol derivative found in human feces, gallstones, eggs, and other biological matter. Coprosterol is the odorous principle of feces. It is formed from the biohydrogenation of cholesterol (cholest-5en-3β-ol) in the gut of most higher animals and birds. This compound has frequently been used as a biomarker for the presence of human faecal matter in the environment. American physician Austin Flint named it stercorin (Wikipedia). The transformation of cholesterol into coprosterol in its passage through the body involves a reduction of the C5:C6 double bond, and a transition from the allocholanic- to the cholanic-ring system. Although it is established that the bacterial flora of the intestine is concerned in the reduction process, the mechanism by which the stereochemical change is brought about is unknown. Current data suggests that cholestenone and coprostanone, and not cholesterol itself, are the immediate precursors of coprosterol which is formed from them in the intestine by bacterial reduction. Coprosterol is also a microbial metabolite, it can be produced by Lactobacillus (PMID: 20338415). Coprosterol or coprostanol is a cholesterol derivative found in human feces, gallstones, eggs, and other biological matter. Coprosterol is the odorous principle of feces. It is formed from the biohydrogenation of cholesterol (cholest-5en-3β-ol) in the gut of most higher animals and birds. This compound has frequently been used as a biomarker for the presence of human faecal matter in the environment. American physician Austin Flint named it stercorin . The transformation of cholesterol into coprosterol in its passage through the body involves a reduction of the C5:C6 double bond, and a transition from the allocholanic- to the cholanic-ring system. Although it is established that the bacterial flora of the intestine is concerned in the reduction process, the mechanism by which the stereochemical change is brought about is unknown. Current data suggests that cholestenone and coprostanone, and not cholesterol itself, are the immediate precursors of coprosterol which is formed from them in the intestine by bacterial reduction. [HMDB] Same as: D01527
Leucinic acid
Leucinic acid, also known as leucic acid, 2-hydroxyisocaproic acid or 2-hydroxy-4-methylvaleric acid, belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. Leucinic acid is a valeric acid derivative having a hydroxy substituent at the 2-position and a methyl substituent at the 4-position. It is an alpha-hydroxy analogue of leucine and a metabolite of the branched-chain amino acid leucine. Leucinic acid is found in all organisms ranging from bacteria to plants to animals. Leucinic acid has been found in a patient with dihydrolipoyl dehydrogenase (DLD) deficiency (PMID: 6688766). DLD deficiency is caused by mutations in the DLD gene and is inherited in an autosomal recessive manner. A common feature of dihydrolipoamide dehydrogenase deficiency is a potentially life-threatening buildup of lactic acid in tissues (lactic acidosis), which can cause nausea, vomiting, severe breathing problems, and an abnormal heartbeat. Neurological problems are also common in this condition; the first symptoms in affected infants are often decreased muscle tone (hypotonia) and extreme tiredness (lethargy). As the problems worsen, affected infants can have difficulty feeding, decreased alertness, and seizures. Liver problems can also occur in dihydrolipoamide dehydrogenase deficiency, ranging from an enlarged liver (hepatomegaly) to life-threatening liver failure. In some affected people, liver disease, which can begin anytime from infancy to adulthood, is the primary symptom. Leucinic acid is also present in the urine of patients with short bowel syndrome (PMID: 4018104) Leucinic acid has been isolated from amniotic fluid (PMID: 6467607), and have been found in a patient with dihydrolipoyl dehydrogenase deficiency (PMID 6688766).
Neopterin
Neopterin, also known as monapterin, belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative and are mainly synthesized in several parts of the body, including the pineal gland. Neopterin is a solid that is soluble in water. Neopterin is a catabolic product of guanosine triphosphate (GTP). In humans, it is involved in pterine biosynthesis and it also serves as a precursor in the biosynthesis of biopterin, which is an essential cofactor in neurotransmitter synthesis. Neopterin has been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID: 22626821). Most uremic toxins are metabolic waste products and are normally excreted in the urine or feces. Uremic toxins can cause kidney, liver and heart damage. They can also cause changes in mental status, such as confusion, reduced awareness, agitation, psychosis, seizures, and coma. Uremic toxins such as neopterin are actively transported into the kidneys via organic ion transporters (especially OAT3). Elevated levels of neopterin result from immune system activation, including from malignant cancer, allograft rejection, viral infection, and autoimmune disorders (PMID: 19500901). Measurement of neopterin concentration allows estimation of the extent of oxidative stress elicited by the immune system. Neopterin concentrations usually correlate with the extent and activity of a given disease, and are also used to monitor the course of the disease. Elevated neopterin concentrations are among the best predictors of adverse outcome in patients with HIV infection, in cardiovascular disease, and in various types of cancer. Neopterin (D-(+)-Neopterin), a catabolic product of guanosine triphosphate (GTM), serves as a marker of cellular immune system activation.
S-Methylmalonyl-CoA
Methylmalonyl-CoA is an intermediate in the metabolism of Propanoate. It is a substrate for Malonyl-CoA decarboxylase (mitochondrial), Methylmalonyl-CoA mutase (mitochondrial) and Methylmalonyl-CoA epimerase (mitochondrial). [HMDB] Methylmalonyl-CoA is an intermediate in the metabolism of Propanoate. It is a substrate for Malonyl-CoA decarboxylase (mitochondrial), Methylmalonyl-CoA mutase (mitochondrial) and Methylmalonyl-CoA epimerase (mitochondrial).
(+)-Lysergic acid
Monensin
D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D004791 - Enzyme Inhibitors > D014475 - Uncoupling Agents D007476 - Ionophores > D061209 - Proton Ionophores D007476 - Ionophores > D061210 - Sodium Ionophores D049990 - Membrane Transport Modulators
Epitetracycline
Sanclomycine, also known as achromycin or 4 epitetracycline, belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups. Based on a literature review very few articles have been published on Sanclomycine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Epitetracycline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Epitetracycline is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents Epitetracycline hydrochloride. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=23313-80-6 (retrieved 2024-10-30) (CAS RN: 23313-80-6). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
4alpha-Phorbol
(1R,4R,5S,9R,10S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Kaurenoic acid, also known as kaur-16-en-18-oic acid or kaurenoate, is a member of the class of compounds known as kaurane diterpenoids. Kaurane diterpenoids are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D. Kaurenoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Kaurenoic acid can be found in sunflower, which makes kaurenoic acid a potential biomarker for the consumption of this food product. Kaurenoic acid is a diterpene from Sphagneticola trilobata, inhibits Inflammatory Pain by the inhibition of cytokine production and activation of the NO–cyclic GMP–PKG–ATP-sensitive potassium channel signaling pathway[1]. Kaurenoic acid is a diterpene from Sphagneticola trilobata, inhibits Inflammatory Pain by the inhibition of cytokine production and activation of the NO–cyclic GMP–PKG–ATP-sensitive potassium channel signaling pathway[1].
Celestone
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents D000893 - Anti-Inflammatory Agents
Cyclosporin A
Fipexide
N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent
Hexoprenaline
R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03C - Adrenergics for systemic use > R03CC - Selective beta-2-adrenoreceptor agonists R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03A - Adrenergics, inhalants > R03AC - Selective beta-2-adrenoreceptor agonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D012102 - Reproductive Control Agents > D015149 - Tocolytic Agents
Verbascoside
vellosimine
Vellosimine is a member of the class of compounds known as macroline alkaloids. Macroline alkaloids are alkaloids with a structure that is based on the tetracyclic macroline skeleton. The macroline skeleton arises by scission of the C-21 to N-4 bond of the akuammilan skeleton, and mostly occurs in bisindole alkaloids. Vellosimine is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Vellosimine can be found in a number of food items such as caraway, italian oregano, star anise, and fox grape, which makes vellosimine a potential biomarker for the consumption of these food products.
H-D-Abu-OH
[Spectral] D-2-Aminobutyrate (exact mass = 103.06333) and 4-Aminobutanoate (exact mass = 103.06333) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] D-2-Aminobutyrate (exact mass = 103.06333) and L-Cysteine (exact mass = 121.01975) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. D(-)-2-Aminobutyric acid is a substrate of D-amino acid oxidase. D(-)-2-Aminobutyric acid is a substrate of D-amino acid oxidase.
Hydroxyphenyllactic acid
Hydroxyphenyllactic acid is an antifungal metabolite.
3-phenylpropanoic acid
Hydrocinnamic acid is the major rhizospheric compound with known growth regulatory activities. Hydrocinnamic acid is the major rhizospheric compound with known growth regulatory activities.
Kaurenoic_acid
Ent-kaur-16-en-19-oic acid is an ent-kaurane diterpenoid that is ent-kauran-19-oic acid in which a double bond is present at position 16(17); exhibits anticancer and anti-HIV 1 activity. It has a role as an anti-HIV-1 agent, an antineoplastic agent and a plant metabolite. It is a conjugate acid of an ent-kaur-16-en-19-oate. Kaurenoic acid is a natural product found in Xylopia aromatica, Xylopia emarginata, and other organisms with data available. An ent-kaurane diterpenoid that is ent-kauran-19-oic acid in which a double bond is present at position 16(17); exhibits anticancer and anti-HIV 1 activity. Kaurenoic acid is a diterpene from Sphagneticola trilobata, inhibits Inflammatory Pain by the inhibition of cytokine production and activation of the NO–cyclic GMP–PKG–ATP-sensitive potassium channel signaling pathway[1]. Kaurenoic acid is a diterpene from Sphagneticola trilobata, inhibits Inflammatory Pain by the inhibition of cytokine production and activation of the NO–cyclic GMP–PKG–ATP-sensitive potassium channel signaling pathway[1].
Ana B
Ginkgoic acid is a hydroxybenzoic acid. It is functionally related to a salicylic acid. Ginkgolic acid is a natural product found in Amphipterygium adstringens, Anacardium occidentale, and other organisms with data available. D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates Ginkgolic Acid is a natural compound that inhibits SUMOylation with an IC50 of 3.0 μM in in vitro assay. Ginkgolic Acid is a natural compound that inhibits SUMOylation with an IC50 of 3.0 μM in in vitro assay.
3,4-Di-O-caffeoylquinic acid
Isochlorogenic acid b is a quinic acid. 3,4-Dicaffeoylquinic acid is a natural product found in Centaurea bracteata, Strychnos axillaris, and other organisms with data available. See also: Lonicera japonica flower (part of); Stevia rebaudiuna Leaf (part of). Isolated from coffee and maté. 3,4-Dicaffeoylquinic acid is found in many foods, some of which are robusta coffee, arabica coffee, coffee, and coffee and coffee products. 3,4-Di-O-caffeoylquinic acid is found in arabica coffee. 3,4-Di-O-caffeoylquinic acid is isolated from coffe 3,4-Dicaffeoylquinic acid (3,4-Di-O-caffeoylquinic acid), naturally isolated from Laggera alata, has antioxidative, DNA protective, neuroprotective and hepatoprotective properties. 3,4-Dicaffeoylquinic acid exerts apoptosis-mediated cytotoxicity and α-glucosidase inhibitory effects. 3,4-Dicaffeoylquinic acid possesses a unique mechanism of anti-influenza viral activity, that is, enhancing viral clearance by increasing TRAIL[1][2][3]. 3,4-Dicaffeoylquinic acid (3,4-Di-O-caffeoylquinic acid), naturally isolated from Laggera alata, has antioxidative, DNA protective, neuroprotective and hepatoprotective properties. 3,4-Dicaffeoylquinic acid exerts apoptosis-mediated cytotoxicity and α-glucosidase inhibitory effects. 3,4-Dicaffeoylquinic acid possesses a unique mechanism of anti-influenza viral activity, that is, enhancing viral clearance by increasing TRAIL[1][2][3].
3,4-Di-O-caffeoylquinic acid
Isochlorogenic acid b is a quinic acid. 3,4-Dicaffeoylquinic acid is a natural product found in Centaurea bracteata, Strychnos axillaris, and other organisms with data available. See also: Lonicera japonica flower (part of); Stevia rebaudiuna Leaf (part of). Isolated from coffee and maté. 3,4-Dicaffeoylquinic acid is found in many foods, some of which are robusta coffee, arabica coffee, coffee, and coffee and coffee products. 3,4-Di-O-caffeoylquinic acid is found in arabica coffee. 3,4-Di-O-caffeoylquinic acid is isolated from coffe 3,4-Dicaffeoylquinic acid (3,4-Di-O-caffeoylquinic acid), naturally isolated from Laggera alata, has antioxidative, DNA protective, neuroprotective and hepatoprotective properties. 3,4-Dicaffeoylquinic acid exerts apoptosis-mediated cytotoxicity and α-glucosidase inhibitory effects. 3,4-Dicaffeoylquinic acid possesses a unique mechanism of anti-influenza viral activity, that is, enhancing viral clearance by increasing TRAIL[1][2][3]. 3,4-Dicaffeoylquinic acid (3,4-Di-O-caffeoylquinic acid), naturally isolated from Laggera alata, has antioxidative, DNA protective, neuroprotective and hepatoprotective properties. 3,4-Dicaffeoylquinic acid exerts apoptosis-mediated cytotoxicity and α-glucosidase inhibitory effects. 3,4-Dicaffeoylquinic acid possesses a unique mechanism of anti-influenza viral activity, that is, enhancing viral clearance by increasing TRAIL[1][2][3].
trans-Piceid
Trans-piceid is a stilbenoid that is trans-resveratrol substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite, a potassium channel modulator, an anti-arrhythmia drug, a hepatoprotective agent, an antioxidant, a nephroprotective agent and a geroprotector. It is a stilbenoid, a polyphenol, a beta-D-glucoside and a monosaccharide derivative. It is functionally related to a trans-resveratrol. Polydatin, or Piceid, is a natural precursor and glycoside form of resveratrol with a monocrystalline structure. While it is isolated from the bark of *Picea sitchensis* or *Polygonum cuspidatum*, polydatin may be detected in grape, peanut, hop cones, red wines, hop pellets, cocoa-containing products, chocolate products and many daily diets. Polydatin possesses anti-inflammatory, immunoregulatory, anti-oxidative and anti-tumor activities. It is shown to mediate a cytotoxic action on colorectal cancer cells by inducing cell arrest and apoptosis. Polydatin is a natural product found in Vitis rupestris, Vitis labrusca, and other organisms with data available. trans-Piceid is found in alcoholic beverages. trans-Piceid is present in grapeskins and red wine. It is isolated from Polygonum cuspidatum (Japanese knotweed).Piceid is a stilbenoid glucoside and is a major resveratrol derivative in grape juices A stilbenoid that is trans-resveratrol substituted at position 3 by a beta-D-glucosyl residue. (E/Z)-Polydatin ((E/Z)-Piceid) is a monocrystalline compound originally isolated from the root and rhizome of Polygonum cuspidatum. (E/Z)-Polydatin has anti-platelet aggregation, anti-oxidative action of low-density lipoprotein (LDL), cardioprotective activity, anti-inflammatory and immune-regulating functions[1]. (E/Z)-Polydatin ((E/Z)-Piceid) is a monocrystalline compound originally isolated from the root and rhizome of Polygonum cuspidatum. (E/Z)-Polydatin has anti-platelet aggregation, anti-oxidative action of low-density lipoprotein (LDL), cardioprotective activity, anti-inflammatory and immune-regulating functions[1]. (E/Z)-Polydatin ((E/Z)-Piceid) is a monocrystalline compound originally isolated from the root and rhizome of Polygonum cuspidatum. (E/Z)-Polydatin has anti-platelet aggregation, anti-oxidative action of low-density lipoprotein (LDL), cardioprotective activity, anti-inflammatory and immune-regulating functions[1]. Polydatin (Piceid), extracted from the roots of Reynoutria japonica, a widely used traditional Chinese remedies, possesses anti-inflammatory activity in several experimental models. Polydatin (Piceid) inhibits G6PD and induces oxidative and ER stresses. Polydatin (Piceid), extracted from the roots of Reynoutria japonica, a widely used traditional Chinese remedies, possesses anti-inflammatory activity in several experimental models. Polydatin (Piceid) inhibits G6PD and induces oxidative and ER stresses. Polydatin (Standard) is the analytical standard of Polydatin. This product is intended for research and analytical applications. Polydatin (Piceid), extracted from the roots of Reynoutria japonica, a widely used traditional Chinese remedies, possesses anti-inflammatory activity in several experimental models. Polydatin (Piceid) inhibits G6PD and induces oxidative and ER stresses.
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].
N-Methylserotonin
A member of the class of tryptamines that is serotonin in which one of the hydrogens attached to the primary amino group is replaced by a methyl group. relative retention time with respect to 9-anthracene Carboxylic Acid is 0.054 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.053
(S)-3-Hydroxy-N-methylcoclaurine
An isoquinoline alkaloid having a tetrahydroisoquinoline core with 3,4-dihydroxybenzyl, methoxy and hydroxy groups at the 1-, 6- and 7-positions respectively; major species at pH 7.3.
Furanodienon
Furanodienone is a germacrane sesquiterpenoid. (5E,9E)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one is a natural product found in Curcuma amada, Curcuma aeruginosa, and other organisms with data available. Furanodienone is one of the major bioactive constituents derived from Rhizoma Curcumae. Furanodienone induced apoptosis[1]. Furanodienone is one of the major bioactive constituents derived from Rhizoma Curcumae. Furanodienone induced apoptosis[1].
4-hydroxyproline
A monohydroxyproline where the hydroxy group is located at the 4-position. It is found in fibrillar collagen. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; PMMYEEVYMWASQN_STSL_0115_4-Hydroxyproline_8000fmol_180430_S2_LC02_MS02_67; 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. cis-4-Hydroxy-L-proline, a proline analogue, is an inhibitor of collagen production. cis-4-Hydroxy-L-proline could inhibit fibroblast growth by preventing the deposition of triple-helical collagen on the cell layer. cis-4-Hydroxy-L-proline also depresses the growth of primary N-nitrosomethylurea-induced rat mammary tumors[1][2][3][4]. cis-4-Hydroxy-L-proline, a proline analogue, is an inhibitor of collagen production. cis-4-Hydroxy-L-proline could inhibit fibroblast growth by preventing the deposition of triple-helical collagen on the cell layer. cis-4-Hydroxy-L-proline also depresses the growth of primary N-nitrosomethylurea-induced rat mammary tumors[1][2][3][4]. L-Hydroxyproline, one of the hydroxyproline (Hyp) isomers, is a useful chiral building block in the production of many pharmaceuticals. L-Hydroxyproline, one of the hydroxyproline (Hyp) isomers, is a useful chiral building block in the production of many pharmaceuticals.
Isouvaretin
Isoscutellarein
A tetrahydroxyflavone that is apigenin with an extra hydroxy group at position 8.
6-Prenylnaringenin
6-prenylnaringenin is a trihydroxyflavanone having a structure of naringenin prenylated at C-6. It has a role as a T-type calcium channel blocker. It is a trihydroxyflavanone, a member of 4-hydroxyflavanones and a (2S)-flavan-4-one. It is functionally related to a (S)-naringenin. 6-Prenylnaringenin is a natural product found in Macaranga denticulata, Wyethia angustifolia, and other organisms with data available. A trihydroxyflavanone having a structure of naringenin prenylated at C-6. (2S)-6-Prenylnaringenin is the most efficient compound in forebrain. (2S)-6-Prenylnaringenin acts as a GABAA positive allosteric modulator at α+β- binding interface[1]. (2S)-6-Prenylnaringenin is the most efficient compound in forebrain. (2S)-6-Prenylnaringenin acts as a GABAA positive allosteric modulator at α+β- binding interface[1]. (2S)-6-Prenylnaringenin is the most efficient compound in forebrain. (2S)-6-Prenylnaringenin acts as a GABAA positive allosteric modulator at α+β- binding interface[1].
H-D-Abu-OH
An optically active form of alpha-aminobutyric acid having D-configuration. D(-)-2-Aminobutyric acid is a substrate of D-amino acid oxidase. D(-)-2-Aminobutyric acid is a substrate of D-amino acid oxidase.
11b,21-Dihydroxy-5b-pregnane-3,20-dione
11beta,21-Dihydroxy-5beta-pregnane-3,20-dione is an intermediate in C21-Steroid hormone metabolism. 11beta,21-Dihydroxy-5beta-pregnane-3,20-dione is the 3rd to last step in the synthesis of 3alpha,20alpha,21-Trihydroxy-5beta-pregnane-11-one and is converted from Corticosterone via the enzyme 3-oxo-5beta-steroid 4-dehydrogenase (EC 1.3.99.6). It is then converted to Tetrahydrocorticosterone via the enzyme 3-alpha-hydroxysteroid dehydrogenase (EC 1.1.1.50). [HMDB] 11beta,21-Dihydroxy-5beta-pregnane-3,20-dione is an intermediate in C21-Steroid hormone metabolism. 11beta,21-Dihydroxy-5beta-pregnane-3,20-dione is the 3rd to last step in the synthesis of 3alpha,20alpha,21-Trihydroxy-5beta-pregnane-11-one and is converted from Corticosterone via the enzyme 3-oxo-5beta-steroid 4-dehydrogenase (EC 1.3.99.6). It is then converted to Tetrahydrocorticosterone via the enzyme 3-alpha-hydroxysteroid dehydrogenase (EC 1.1.1.50).
Tetracosanoyl-CoA
Tetracosanoyl-CoA is an intermediate in the biosynthesis of unsaturated fatty acids. Tetracosanoyl-CoA is converted from Palmitoyl-CoA in multiple steps. It is then converted to lignoceric acid via a thiol-ester hydrolase (E 3.1.2.-). [HMDB] Tetracosanoyl-CoA is an intermediate in the biosynthesis of unsaturated fatty acids. Tetracosanoyl-CoA is converted from Palmitoyl-CoA in multiple steps. It is then converted to lignoceric acid via a thiol-ester hydrolase (E 3.1.2.-).
valerenic acid
A monocarboxylic acid that is 2-methylprop-2-enoic acid which is substituted at position 3 by a 3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl group. A bicyclic sesquiterpenoid constituent of the essential oil of the Valerian plant. Valerenic acid ((-)-Valerenic Acid), a sesquiterpenoid, is an orally active positive allosteric modulator of GABAA receptors. Valerenic acid is also a partial agonist of the 5-HT5a receptor. Valerenic acid mediates anxiolytic activity via GABAA receptors containing the β3 subunit. Valerenic acid also exhibits potent antioxidant properties[1][2][3].
Agnuside
Agnuside is a benzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with the primary hydroxy group of aucubin. It is an iridoid glycoside found in several Vitex plants including Vitex agnus-castus. It has a role as a plant metabolite, an anti-inflammatory agent, a pro-angiogenic agent and a cyclooxygenase 2 inhibitor. It is a terpene glycoside, an iridoid monoterpenoid, a benzoate ester, a member of phenols, a beta-D-glucoside, a cyclopentapyran and a monosaccharide derivative. It is functionally related to an aucubin. Agnuside is a natural product found in Crescentia cujete, Vitex peduncularis, and other organisms with data available. See also: Chaste tree fruit (part of); Vitex negundo leaf (part of). A benzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with the primary hydroxy group of aucubin. It is an iridoid glycoside found in several Vitex plants including Vitex agnus-castus. Agnuside is a compound isolated from Vitex negundo, down-regulates pro-inflammatory mediators PGE2 and LTB4, and reduces the expression of cytokines, with anti-arthritic activity[1]. Agnuside is used in the study of asthma, inflammation, and angiogenic diseases. Agnuside is an orally active compound that can be extracted from Vitex negundo[1][2][3][4]. Agnuside is a compound isolated from Vitex negundo, down-regulates pro-inflammatory mediators PGE2 and LTB4, and reduces the expression of cytokines, with anti-arthritic activity[1].
Squalene
Squalene, also known as (e,e,e,e)-squalene or all-trans-squalene, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Squalene can be found in a number of food items such as apricot, savoy cabbage, peach (variety), and bitter gourd, which makes squalene a potential biomarker for the consumption of these food products. Squalene can be found primarily in blood, feces, and sweat, as well as throughout most human tissues. In humans, squalene is involved in several metabolic pathways, some of which include risedronate action pathway, steroid biosynthesis, alendronate action pathway, and fluvastatin action pathway. Squalene is also involved in several metabolic disorders, some of which include cholesteryl ester storage disease, CHILD syndrome, hyper-igd syndrome, and wolman disease. Squalene is a natural 30-carbon organic compound originally obtained for commercial purposes primarily from shark liver oil (hence its name, as Squalus is a genus of sharks), although plant sources (primarily vegetable oils) are now used as well, including amaranth seed, rice bran, wheat germ, and olives. Yeast cells have been genetically engineered to produce commercially useful quantities of "synthetic" squalene . COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Window width to select the precursor ion was 3 Da.; CONE_VOLTAGE was 20 V.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan. Squalene is an intermediate product in the synthesis of cholesterol, and shows several pharmacological properties such as hypolipidemic, hepatoprotective, cardioprotective, antioxidant, and antitoxicant activity. Squalene also has anti-fungal activity and can be used for the research of Trichophyton mentagrophytes research[2]. Squalene is an intermediate product in the synthesis of cholesterol, and shows several pharmacological properties such as hypolipidemic, hepatoprotective, cardioprotective, antioxidant, and antitoxicant activity. Squalene also has anti-fungal activity and can be used for the research of Trichophyton mentagrophytes research[2].
alpha-Cadinol
A cadinane sesquiterpenoid that is cadin-4-ene carrying a hydroxy substituent at position 10.
Scoulerine
(R,S)-Scoulerine is an alkaloid. Scoulerine is a natural product found in Sarcocapnos saetabensis, Corydalis bungeana, and other organisms with data available.
fipexide
N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent CONFIDENCE standard compound; INTERNAL_ID 1324; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7254; ORIGINAL_PRECURSOR_SCAN_NO 7252 CONFIDENCE standard compound; INTERNAL_ID 1324; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7270; ORIGINAL_PRECURSOR_SCAN_NO 7268 CONFIDENCE standard compound; INTERNAL_ID 1324; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7288; ORIGINAL_PRECURSOR_SCAN_NO 7286 CONFIDENCE standard compound; INTERNAL_ID 1324; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7280; ORIGINAL_PRECURSOR_SCAN_NO 7278 CONFIDENCE standard compound; INTERNAL_ID 1324; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7292; ORIGINAL_PRECURSOR_SCAN_NO 7290 CONFIDENCE standard compound; INTERNAL_ID 1324; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7301; ORIGINAL_PRECURSOR_SCAN_NO 7299
pectin
2,3,4,5-tetrahydroxypentanal is a pentose, a polyol and a hydroxyaldehyde. DL-Arabinose is a natural product found in Arabidopsis thaliana, Streptomyces hainanensis, and other organisms with data available. Citrus Pectin is dietary fiber source, extracted from rind of citrus fruits, and used as a gelling agent. High molecular weight polysaccharides present in the cell walls of all plants. Pectins cement cell walls together. They are used as emulsifiers and stabilizers in the food industry. They have been tried for a variety of therapeutic uses including as antidiarrheals, where they are now generally considered ineffective, and in the treatment of hypercholesterolemia. D000074385 - Food Ingredients > D005503 - Food Additives > D010368 - Pectins Arabinose is an endogenous metabolite. Arabinose is an endogenous metabolite. DL-Xylose is an intermediate of organic synthesis. DL-Xylose is an intermediate of organic synthesis. D-Lyxose is an endogenous metabolite. L-(+)-Arabinose selectively inhibits intestinal sucrase activity in a noncompetitive manner and suppresses the plasma glucose increase due to sucrose ingestion. L-(+)-Arabinose selectively inhibits intestinal sucrase activity in a noncompetitive manner and suppresses the plasma glucose increase due to sucrose ingestion. L-Xylose (L-(-)-Xylose) is the levo-isomer of Xylose. Xylose is classified as a?monosaccharide?of the?aldopentose?type[1]. D-(+)-xylose (Xylose) is a natural compound that is catalyzed by xylose isomerase to form xylulose, which is a key step in the anaerobic ethanol fermentation of xylose. D-(+)-xylose (Xylose) is a natural compound that is catalyzed by xylose isomerase to form xylulose, which is a key step in the anaerobic ethanol fermentation of xylose.
Xylose
2,3,4,5-tetrahydroxypentanal is a pentose, a polyol and a hydroxyaldehyde. DL-Arabinose is a natural product found in Arabidopsis thaliana, Streptomyces hainanensis, and other organisms with data available. Citrus Pectin is dietary fiber source, extracted from rind of citrus fruits, and used as a gelling agent. High molecular weight polysaccharides present in the cell walls of all plants. Pectins cement cell walls together. They are used as emulsifiers and stabilizers in the food industry. They have been tried for a variety of therapeutic uses including as antidiarrheals, where they are now generally considered ineffective, and in the treatment of hypercholesterolemia. D000074385 - Food Ingredients > D005503 - Food Additives > D010368 - Pectins Arabinose is an endogenous metabolite. Arabinose is an endogenous metabolite. DL-Xylose is an intermediate of organic synthesis. DL-Xylose is an intermediate of organic synthesis. D-Lyxose is an endogenous metabolite. L-(+)-Arabinose selectively inhibits intestinal sucrase activity in a noncompetitive manner and suppresses the plasma glucose increase due to sucrose ingestion. L-(+)-Arabinose selectively inhibits intestinal sucrase activity in a noncompetitive manner and suppresses the plasma glucose increase due to sucrose ingestion. L-Xylose (L-(-)-Xylose) is the levo-isomer of Xylose. Xylose is classified as a?monosaccharide?of the?aldopentose?type[1]. D-(+)-xylose (Xylose) is a natural compound that is catalyzed by xylose isomerase to form xylulose, which is a key step in the anaerobic ethanol fermentation of xylose. D-(+)-xylose (Xylose) is a natural compound that is catalyzed by xylose isomerase to form xylulose, which is a key step in the anaerobic ethanol fermentation of xylose.
Norathyriol
Norathyriol is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7. Isolated from Garcinia mangostana and Maclura pomifera, it exhibits inhibitory activity against protein kinase C. It has a role as an antineoplastic agent, an EC 2.7.11.13 (protein kinase C) inhibitor and a plant metabolite. It is a member of xanthones and a polyphenol. Norathyriol is a natural product found in Hypericum aucheri, Hypericum elegans, 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, 6 and 7. Isolated from Garcinia mangostana and Maclura pomifera, it exhibits inhibitory activity against protein kinase C.
75O1TFF47Z
Phyllanthin is a lignan. Phyllanthin is a natural product found in Phyllanthus debilis, Phyllanthus amarus, and other organisms with data available. See also: Phyllanthus amarus top (part of). Phyllanthin is a major bioactive lignan component of Phyllanthus amarus. Phyllanthin exhibits high antioxidative and hepatoprotective properties[1]. Phyllanthin is a major bioactive lignan component of Phyllanthus amarus. Phyllanthin exhibits high antioxidative and hepatoprotective properties[1].
Nordazepam
A 1,4-benzodiazepinone having phenyl and chloro substituents at positions 5 and 7 respectively; it has anticonvulsant, anxiolytic, muscle relaxant and sedative properties but is used primarily in the treatment of anxiety. D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05B - Anxiolytics > N05BA - Benzodiazepine derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent CONFIDENCE standard compound; INTERNAL_ID 1611
Methoxyfenozide
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals CONFIDENCE standard compound; EAWAG_UCHEM_ID 2935 EAWAG_UCHEM_ID 2935; CONFIDENCE standard compound
Cinchonine
Cinchonan in which a hydrogen at position 9 is substituted by hydroxy (S configuration). It occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis. D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents Origin: Plant; Formula(Parent): C19H22N2O; Bottle Name:Cinchonine; PRIME Parent Name:Cinchonine; PRIME in-house No.:V0325; SubCategory_DNP: Alkaloids derived from anthranilic acid, Quinoline alkaloids Annotation level-1 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.610 Acquisition and generation of the data is financially supported by the Max-Planck-Society IPB_RECORD: 2401; CONFIDENCE confident structure Cinchonine is a natural compound present in Cinchona bark. Cinchonine activates endoplasmic reticulum stress-induced apoptosis in human liver cancer cells[1]. Cinchonine is a natural compound present in Cinchona bark. Cinchonine activates endoplasmic reticulum stress-induced apoptosis in human liver cancer cells[1].
Epicholestanol
A 5alpha-chloestane compound having a 3alpha-hydroxy substituent. Same as: D01527 Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.
FLUOCINONIDE
C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AA - Corticosteroids D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07A - Corticosteroids, plain > D07AC - Corticosteroids, potent (group iii) D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents D018926 - Anti-Allergic Agents
felbamate
D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics Felbamate (W-554) is a potent nonsedative anticonvulsant whose clinical effect may be related to the inhibition of N-methyl-D-aspartate (NMDA).
Piperyline
A N-acylpyrrolidine that is pyrollidine substituted by a (1E,3E)-1-(1,3-benzodioxol-5-yl)-5-oxopenta-1,3-dien-5-yl group at the nitrogen atom. It is an alkaloid isolated from the plant Piper nigrum.
paraxanthine
A dimethylxanthine having the two methyl groups located at positions 1 and 7. It is a metabolite of caffeine and theobromine in animals. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; QUNWUDVFRNGTCO-UHFFFAOYSA-N_STSL_0243_Paraxanthine_1000fmol_190413_S2_LC02MS02_060; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. Paraxanthine, a caffeine metabolite, provides protection against Dopaminergic cell death via stimulation of Ryanodine Receptor Channels.
Hydroxyphenyllactic acid
Hydroxyphenyllactic acid is a tyrosine metabolite. It is carcinogenic. The level of hydroxyphenyllactic acid is elevated in patients with deficiency of the enzyme p-hydroxyphenylpyruvate oxidase (EC 1.14.2.2). (PMID 4720815) [HMDB] Hydroxyphenyllactic acid is an antifungal metabolite.
Ginsenoside Rf
Constituent of Panax ginseng (ginseng). The first pure ginseng constituent to show nearly all the activities of the plant extract. Ginsenoside Rf is found in tea. Annotation level-1 Ginsenoside Rf is a trace component of ginseng root. Ginsenoside Rf inhibits N-type Ca2+ channel. Ginsenoside Rf is a trace component of ginseng root. Ginsenoside Rf inhibits N-type Ca2+ channel.
PIRIMICARB
C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
dihydrobiopterin
7,8-Dihydro-L-biopterin is an oxidation product of tetrahydrobiopterin.
3-mercaptopyruvic acid
A 2-oxo monocarboxylic acid that is pyruvic acid substituted by a sulfanyl group at position 3.
2-Hydroxychalcone
2-hydroxychalcone, a natural flavonoid, is a potent antioxidant, inhibiting lipid peroxidation. 2-Hydroxychalcone induces apoptosis by Bcl-2 downregulation. 2-Hydroxychalcone inhibits the activation of NF-kB[1][2][3]. 2-hydroxychalcone, a natural flavonoid, is a potent antioxidant, inhibiting lipid peroxidation. 2-Hydroxychalcone induces apoptosis by Bcl-2 downregulation. 2-Hydroxychalcone inhibits the activation of NF-kB[1][2][3].
penciclovir
J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AB - Nucleosides and nucleotides excl. reverse transcriptase inhibitors D - Dermatologicals > D06 - Antibiotics and chemotherapeutics for dermatological use > D06B - Chemotherapeutics for topical use > D06BB - Antivirals D000890 - Anti-Infective Agents > D000998 - Antiviral Agents C471 - Enzyme Inhibitor > C29575 - DNA Polymerase Inhibitor C254 - Anti-Infective Agent > C281 - Antiviral Agent Penciclovir (VSA 671) is a potent and selective anti-herpesvirus agent with EC50 values of 0.5, 0.8 μg/ml for HSV-1 (HFEM), HSV-2 (MS), respectively. Penciclovir shows anti-herpesvirus activity with no-toxic. Penciclovir preventes mortality in mouse[1][2].
butabarbital
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C67084 - Barbiturate
pemoline
N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics > N06BA - Centrally acting sympathomimetics D002491 - Central Nervous System Agents > D000697 - Central Nervous System Stimulants C78272 - Agent Affecting Nervous System > C47795 - CNS Stimulant
piceid
Origin: Plant, Glucosides, Stilbenes (E/Z)-Polydatin ((E/Z)-Piceid) is a monocrystalline compound originally isolated from the root and rhizome of Polygonum cuspidatum. (E/Z)-Polydatin has anti-platelet aggregation, anti-oxidative action of low-density lipoprotein (LDL), cardioprotective activity, anti-inflammatory and immune-regulating functions[1]. (E/Z)-Polydatin ((E/Z)-Piceid) is a monocrystalline compound originally isolated from the root and rhizome of Polygonum cuspidatum. (E/Z)-Polydatin has anti-platelet aggregation, anti-oxidative action of low-density lipoprotein (LDL), cardioprotective activity, anti-inflammatory and immune-regulating functions[1]. (E/Z)-Polydatin ((E/Z)-Piceid) is a monocrystalline compound originally isolated from the root and rhizome of Polygonum cuspidatum. (E/Z)-Polydatin has anti-platelet aggregation, anti-oxidative action of low-density lipoprotein (LDL), cardioprotective activity, anti-inflammatory and immune-regulating functions[1]. Polydatin (Piceid), extracted from the roots of Reynoutria japonica, a widely used traditional Chinese remedies, possesses anti-inflammatory activity in several experimental models. Polydatin (Piceid) inhibits G6PD and induces oxidative and ER stresses. Polydatin (Piceid), extracted from the roots of Reynoutria japonica, a widely used traditional Chinese remedies, possesses anti-inflammatory activity in several experimental models. Polydatin (Piceid) inhibits G6PD and induces oxidative and ER stresses. Polydatin (Standard) is the analytical standard of Polydatin. This product is intended for research and analytical applications. Polydatin (Piceid), extracted from the roots of Reynoutria japonica, a widely used traditional Chinese remedies, possesses anti-inflammatory activity in several experimental models. Polydatin (Piceid) inhibits G6PD and induces oxidative and ER stresses.
Bixin
A carotenoic acid that is the 6-monomethyl ester of 9-cis-6,6-diapocarotene-6,6-dioic acid. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids Bixin (BX), isolated from the seeds of Bixa orellana, is a carotenoid, possessing anti-inflammatory, anti-tumor and anti-oxidant activities. Bixin treatment ameliorated cardiac dysfunction through inhibiting fibrosis, inflammation and reactive oxygen species (ROS) generation[1].
Cholestane
1-Methylxanthine
MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; MVOYJPOZRLFTCP-UHFFFAOYSA-N_STSL_0033_1-Methylxanthine_0500fmol_180410_S2_LC02_MS02_41; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. 1-Methylxanthine, a caffeine derivative, is an essential human urinary metabolite of caffeine and theophylline (1,3-dimethylxanthine, TP)[1]. 1-Methylxanthine enhances the radiosensitivity of tumor cells[2]. 1-Methylxanthine, a caffeine derivative, is an essential human urinary metabolite of caffeine and theophylline (1,3-dimethylxanthine, TP)[1]. 1-Methylxanthine enhances the radiosensitivity of tumor cells[2].
FA 18:3
CONFIDENCE standard compound; INTERNAL_ID 143 COVID info from WikiPathways D - Dermatologicals Same as: D07213 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Gamma-linolenic acid (γ-Linolenic acid) is an omega-6 (n-6), 18 carbon (18C-) polyunsaturated fatty acid (PUFA) extracted from Perilla frutescens. Gamma-linolenic acid supplements could restore needed PUFAs and mitigate the disease[1]. Gamma-linolenic acid (γ-Linolenic acid) is an omega-6 (n-6), 18 carbon (18C-) polyunsaturated fatty acid (PUFA) extracted from Perilla frutescens. Gamma-linolenic acid supplements could restore needed PUFAs and mitigate the disease[1]. α-Linolenic acid, isolated from Perilla frutescens, is an essential fatty acid that cannot be synthesized by humans. α-Linolenic acid can affect the process of thrombotic through the modulation of PI3K/Akt signaling. α-Linolenic acid possess the anti-arrhythmic properties and is related to cardiovascular disease and cancer[1]. α-Linolenic acid, isolated from Perilla frutescens, is an essential fatty acid that cannot be synthesized by humans. α-Linolenic acid can affect the process of thrombotic through the modulation of PI3K/Akt signaling. α-Linolenic acid possess the anti-arrhythmic properties and is related to cardiovascular disease and cancer[1]. α-Linolenic acid, isolated from Perilla frutescens, is an essential fatty acid that cannot be synthesized by humans. α-Linolenic acid can affect the process of thrombotic through the modulation of PI3K/Akt signaling. α-Linolenic acid possess the anti-arrhythmic properties and is related to cardiovascular disease and cancer[1].
protriptyline
N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AA - Non-selective monoamine reuptake inhibitors D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018759 - Adrenergic Uptake Inhibitors C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent > C94727 - Tricyclic Antidepressant D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D049990 - Membrane Transport Modulators
Licarbazepine
C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent
Debrisoquin
C - Cardiovascular system > C02 - Antihypertensives > C02C - Antiadrenergic agents, peripherally acting > C02CC - Guanidine derivatives C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents COVID info from COVID-19 Disease Map ATC code: C02CC04 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Azulene
One micro litter of the liquid sample was dropped in a 10 mL glass vial. The vial was placed under the DART ion source.; Direct analysis in real time (DART) is a method of atmospheric pressure chemical ionization (APCI). Protons, H+, generated by glow discharge ionization of the He gas in the ionization chamber, DART-SVP (IonSense Inc., MA, USA), were major reactant ions for the chemical ionization of samples.; The interface introducing the product ions to the mass spectrometer was Vapur Interface (AMR. Inc., Tokyo, Japan). The pressure in the interface was 710 Torr (96.3 kPa).; 1 mg of azulene was placed on glass capillary. The capillary was placed in the gas flow that ran from the ion source.; Azulene was purchased from TCI A0634.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan. D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Azulene (Cyclopentacycloheptene) is as an isomer of naphthalene with high anti-HIV activity. Azulene, isolated from the distillation of chamomile oil, is a scaffold in medicinal chemistry[1][2][3]. Azulene (Cyclopentacycloheptene) is as an isomer of naphthalene with high anti-HIV activity. Azulene, isolated from the distillation of chamomile oil, is a scaffold in medicinal chemistry[1][2][3].
Sudan I
CONFIDENCE standard compound; INTERNAL_ID 297; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10862; ORIGINAL_PRECURSOR_SCAN_NO 10860 D009676 - Noxae > D002273 - Carcinogens D004396 - Coloring Agents CONFIDENCE standard compound; INTERNAL_ID 297; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10878; ORIGINAL_PRECURSOR_SCAN_NO 10876 CONFIDENCE standard compound; INTERNAL_ID 297; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10910; ORIGINAL_PRECURSOR_SCAN_NO 10908 CONFIDENCE standard compound; INTERNAL_ID 297; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10917; ORIGINAL_PRECURSOR_SCAN_NO 10916 CONFIDENCE standard compound; INTERNAL_ID 297; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10908; ORIGINAL_PRECURSOR_SCAN_NO 10905 CONFIDENCE standard compound; INTERNAL_ID 297; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10943; ORIGINAL_PRECURSOR_SCAN_NO 10942
2-carboxy-1-naphthol
A naphthoic acid with the carboxy group at position 2 and carrying a hydroxy substituent at the 1-position. It is a xenobiotic metabolite produced by the biodegradation of phenanthrene by microorganisms. 1-Hydroxy-2-naphthoic acid is an endogenous metabolite.
Catechin C
C26170 - Protective Agent > C275 - Antioxidant
FA 20:4;O4
D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides
CoA 18:2
CoA 4:0;O
ST 21:3;O5
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
Cyanin
An anthocyanin cation that is cyanidin(1+) carrying two beta-D-glucosyl residues at positions 3 and 5.
3-phenylpropanoic acid
A monocarboxylic acid that is propionic acid substituted at position 3 by a phenyl group. Hydrocinnamic acid is the major rhizospheric compound with known growth regulatory activities. Hydrocinnamic acid is the major rhizospheric compound with known growth regulatory activities.
β-Estradiol 17-acetate
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones β-Estradiol 17-acetate is a metabolite of estradiol. Target: Others β-Estradiol 17-acetate is a metabolite of estradiol.
4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenol
Ridaforolimus
L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01E - Protein kinase inhibitors > L01EG - Mammalian target of rapamycin (mtor) kinase inhibitors C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor > C61074 - Serine/Threonine Kinase Inhibitor C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C2201 - mTOR Inhibitor
(S)-(-)-5-Fluorowillardiine
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].
2-Naphthoic acid
A naphthoic acid that is naphthalene carrying a carboxy group at position 2.
Hexoprenaline
R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03C - Adrenergics for systemic use > R03CC - Selective beta-2-adrenoreceptor agonists R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03A - Adrenergics, inhalants > R03AC - Selective beta-2-adrenoreceptor agonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D012102 - Reproductive Control Agents > D015149 - Tocolytic Agents
AIDS-026330
C26170 - Protective Agent > C275 - Antioxidant
Elemicin
Elemicin is an orally active alkenylbenzene widely distributed in many herbs and spices. Elemicin inhibits Stearoyl-CoA Desaturase 1 (SCD1) by metabolic activation. Elemicin has anti-influenza activities, antimicrobial, antioxidant, and antiviral activities. Elemicin and its reactive metabolite of 1′-Hydroxyelemicin can induce hepatotoxicity[1][2][3][4]. Elemicin is a alkenylbenzene widely distributed in many herbs and spices. Elemicin inhibits Stearoyl-CoA Desaturase 1 (SCD1) by metabolic activation. Elemicin is one of the main components in aromatic food and has antimicrobial, antioxidant, and antiviral activities. Elemicin possesses genotoxicity and carcinogenicity[1]. Elemicin is a alkenylbenzene widely distributed in many herbs and spices. Elemicin inhibits Stearoyl-CoA Desaturase 1 (SCD1) by metabolic activation. Elemicin is one of the main components in aromatic food and has antimicrobial, antioxidant, and antiviral activities. Elemicin possesses genotoxicity and carcinogenicity[1].
azulen
D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Azulene (Cyclopentacycloheptene) is as an isomer of naphthalene with high anti-HIV activity. Azulene, isolated from the distillation of chamomile oil, is a scaffold in medicinal chemistry[1][2][3]. Azulene (Cyclopentacycloheptene) is as an isomer of naphthalene with high anti-HIV activity. Azulene, isolated from the distillation of chamomile oil, is a scaffold in medicinal chemistry[1][2][3].
23513-08-8
8-Gingerol, found in the rhizomes of ginger (Z. officinale) with oral bioavailability, activates TRPV1, with an EC50 of 5.0 μM. 8-Gingerol inhibits COX-2, and inhibits the growth of H. pylori in vitro[1][2]. 8-Gingerol, found in the rhizomes of ginger (Z. officinale) with oral bioavailability, activates TRPV1, with an EC50 of 5.0 μM. 8-Gingerol inhibits COX-2, and inhibits the growth of H. pylori in vitro[1][2].
c0588
Vanillyl alcohol (p-(Hydroxymethyl)guaiacol), derived from vanillin, is a phenolic alcohol and is used as a flavoring agent in foods and beverages[1]. Vanillyl alcohol (p-(Hydroxymethyl)guaiacol), derived from vanillin, is a phenolic alcohol and is used as a flavoring agent in foods and beverages[1].
63644-62-2
Coniferyl ferulate, a strong inhibitor of glutathione S-transferase (GST), reverses multidrug resistance and downregulates P-glycoprotein. Coniferyl ferulate shows strong inhibition of human placental GST with an IC50 of 0.3 μM. Coniferyl ferulate, a strong inhibitor of glutathione S-transferase (GST), reverses multidrug resistance and downregulates P-glycoprotein. Coniferyl ferulate shows strong inhibition of human placental GST with an IC50 of 0.3 μM.
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].
29307-60-6
Genipin 1-β-D-gentiobioside (Genipin 1-gentiobioside) is one of the most abundant and bioactive iridoid glycosides in Gardenia jasminoides Ellis, which possesses hepatoprotective, anti-inflammatory, antioxidant, and antithrombotic activities. Genipin 1-β-D-gentiobioside (Genipin 1-gentiobioside) is one of the most abundant and bioactive iridoid glycosides in Gardenia jasminoides Ellis, which possesses hepatoprotective, anti-inflammatory, antioxidant, and antithrombotic activities.
c0242
m-Tolualdehyde (3-Methylbenzaldehyde) is a tolualdehyde compound with the methyl substituent at the 3-position. m-Tolualdehyde can be used as a food additive. m-Tolualdehyde (3-Methylbenzaldehyde) is a tolualdehyde compound with the methyl substituent at the 3-position. m-Tolualdehyde can be used as a food additive.
c0276
2-Hydroxyacetophenone is a principal root volatile of the Carissa edulis[1]. 2-Hydroxyacetophenone shows inhibitory effects on infection of HIV/SARS-CoV S pseudovirus with an IC50 of 1.8 mM[2]. 2-Hydroxyacetophenone is a principal root volatile of the Carissa edulis[1]. 2-Hydroxyacetophenone shows inhibitory effects on infection of HIV/SARS-CoV S pseudovirus with an IC50 of 1.8 mM[2].
Ginkgoic acid
D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates Ginkgolic Acid is a natural compound that inhibits SUMOylation with an IC50 of 3.0 μM in in vitro assay. Ginkgolic Acid is a natural compound that inhibits SUMOylation with an IC50 of 3.0 μM in in vitro assay.
E160E
D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids β-Apo-8'-carotenal (Apocarotenal), a provitamin A carotenoid, is an inducer of CYPlA1 and CYPlA2 in rat. β-Apo-8'-carotenal is present in many fruits and vegetables[1]. β-Apo-8'-carotenal (Apocarotenal), a provitamin A carotenoid, is an inducer of CYPlA1 and CYPlA2 in rat. β-Apo-8'-carotenal is present in many fruits and vegetables[1].
phorate
D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals Constituent of fresh ginger (Zingiber officinale). 6Z-8-Hydroxygeraniol 8-O-glucoside is found in herbs and spices.
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]
H-Dab.HBr
A 2,4-diaminobutyric acid that has S-configuration. 2,4-diaminobutyric acid, also known as L-2,4-diaminobutanoate or alpha,gamma-diaminobutyrate, 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. 2,4-diaminobutyric acid is soluble (in water) and a moderately acidic compound (based on its pKa). 2,4-diaminobutyric acid can be synthesized from butyric acid. 2,4-diaminobutyric acid is also a parent compound for other transformation products, including but not limited to, N(4)-acetyl-L-2,4-diaminobutyric acid, (2S)-2-acetamido-4-aminobutanoic acid, and L-alpha-amino-gamma-oxalylaminobutyric acid. 2,4-diaminobutyric acid can be found in a number of food items such as caraway, chia, atlantic herring, and chayote, which makes 2,4-diaminobutyric acid a potential biomarker for the consumption of these food products. 2,4-diaminobutyric acid can be found primarily in blood and urine. Moreover, 2,4-diaminobutyric acid is found to be associated with alzheimers disease. L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro. L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro.
Dihydromethysticin
Dihydromethysticin is a member of 2-pyranones and an aromatic ether. Dihydromethysticin is a natural product found in Piper methysticum, Piper majusculum, and Aniba hostmanniana with data available. Dihydromethysticin is one of the six major kavalactones found in the kava plant; has marked activity on the induction of CYP3A23. Dihydromethysticin is one of the six major kavalactones found in the kava plant; has marked activity on the induction of CYP3A23.
8-GINGEROL
(8)-Gingerol is a beta-hydroxy ketone, a member of phenols and a monomethoxybenzene. (8)-Gingerol is a natural product found in Zingiber officinale with data available. See also: Ginger (part of). 8-Gingerol, found in the rhizomes of ginger (Z. officinale) with oral bioavailability, activates TRPV1, with an EC50 of 5.0 μM. 8-Gingerol inhibits COX-2, and inhibits the growth of H. pylori in vitro[1][2]. 8-Gingerol, found in the rhizomes of ginger (Z. officinale) with oral bioavailability, activates TRPV1, with an EC50 of 5.0 μM. 8-Gingerol inhibits COX-2, and inhibits the growth of H. pylori in vitro[1][2].
Apocarotenal
8-apo-beta,psi-caroten-8-al is an apo carotenoid triterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8-position. It is an enal and an apo carotenoid triterpenoid. Apocarotenal is a natural product found in Dracaena draco, Palisota barteri, and other organisms with data available. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids β-Apo-8'-carotenal (Apocarotenal), a provitamin A carotenoid, is an inducer of CYPlA1 and CYPlA2 in rat. β-Apo-8'-carotenal is present in many fruits and vegetables[1]. β-Apo-8'-carotenal (Apocarotenal), a provitamin A carotenoid, is an inducer of CYPlA1 and CYPlA2 in rat. β-Apo-8'-carotenal is present in many fruits and vegetables[1].
CYCLOHEXYLAMINE
A primary aliphatic amine consisting of cyclohexane carrying an amino substituent.
Tetramethrin
P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents > P03BA - Pyrethrines D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins D016573 - Agrochemicals
ethyl acetoacetate
An ethyl ester resulting from the formal condensation of the carboxy group of acetoacetic acid with ethanol.
CYCLOHEXANECARBOXYLIC ACID
Cyclohexanecarboxylic acid is a Valproate structural analogue with anticonvulsant action[1].
Pirimiphos-methyl
D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
Eprosartan
C - Cardiovascular system > C09 - Agents acting on the renin-angiotensin system > C09C - Angiotensin ii receptor blockers (arbs), plain > C09CA - Angiotensin ii receptor blockers (arbs), plain C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C66930 - Angiotensin II Receptor Antagonist D057911 - Angiotensin Receptor Antagonists > D057912 - Angiotensin II Type 2 Receptor Blockers COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Eprosartan (SKF-108566J free base) is a selective, competitive, nonpeptid and orally active angiotensin II receptor antagonist, used as an antihypertensive. Eprosartan binds angiotensin II receptor with IC50s of 9.2 nM and 3.9 nM in rat and human adrenal cortical membranes, respectively [1].
sulfometuron-methyl
D010575 - Pesticides > D006540 - Herbicides D004791 - Enzyme Inhibitors D016573 - Agrochemicals
bufotenin
A tertiary amine that consists of N,N-dimethyltryptamine bearing an additional hydroxy substituent at position 5. D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D006213 - Hallucinogens D009676 - Noxae > D011042 - Poisons > D014688 - Venoms
Nandrolone phenpropionate
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D045930 - Anabolic Agents C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone
Triamcinolone diacetate
C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D004791 - Enzyme Inhibitors
SELENIC ACID
D020011 - Protective Agents > D000975 - Antioxidants D018977 - Micronutrients > D014131 - Trace Elements
18-Hydroxycorticosterone
A 18-hydroxy steroid that is corticosterone substituted by a hydroxy group at position 18. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
Dorzolamide
S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01EC - Carbonic anhydrase inhibitors D004791 - Enzyme Inhibitors > D002257 - Carbonic Anhydrase Inhibitors D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents C471 - Enzyme Inhibitor > C29577 - Carbonic Anhydrase Inhibitor
Olsalazine
A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07E - Intestinal antiinflammatory agents > A07EC - Aminosalicylic acid and similar agents D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D005765 - Gastrointestinal Agents D018501 - Antirheumatic Agents
Pancuronium
D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents > D009466 - Neuromuscular Blocking Agents M - Musculo-skeletal system > M03 - Muscle relaxants > M03A - Muscle relaxants, peripherally acting agents D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant
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
Methyl β-D-galactopyranoside
Methyl β-D-Galactopyranoside is an endogenous metabolite.
7,8-Dihydroneopterin
A neopterin where positions C-7 and C-8 have been hydrogenated. 7,8-Dihydroneopterin, an inflammation marker, induces cellular apoptosis in astrocytes and neurons via enhancement of nitric oxide synthase (iNOS) expression. 7,8-Dihydroneopterin can be used in the research of neurodegenerative diseases[1].
Desthiobiotin
D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D050258 - Mitosis Modulators > D008934 - Mitogens D-Desthiobiotin is a biotin derivative used in affinity chromatography and protein chromatography. D-Desthiobiotin also can be used for protein and cell labeling, detection and isolation[1].
Ribose-1-phosphate
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
2-(2-Aminoethyl)thiazole
D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D017442 - Histamine Agonists
Xanthosine triphosphate
The xanthosine 5-phosphate in which the 5-phosphate is a triphosphate group.
2-Deoxyinosine triphosphate
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
S-Formylglutathione
A S-acylglutathione in which the acyl group specified is formyl.
L-Serine O-sulfate
A non-proteinogenic L-alpha-amino acid that is the O-sulfo derivative of L-serine.
Uralsaponin A
Glycyrrhizic acid is a triterpenoid saponinl, acting as a direct HMGB1 antagonist, with anti-tumor, anti-diabetic activities. Glycyrrhizic acid is a triterpenoid saponinl, acting as a direct HMGB1 antagonist, with anti-tumor, anti-diabetic activities.
Malvin
An anthocyanin cation that is malvidin carrying two beta-D-glucosyl residues at positions 3 and 5.
Rolliniastatin-2
D010575 - Pesticides > D007306 - Insecticides D000970 - Antineoplastic Agents D016573 - Agrochemicals
Dihydromorphine
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics
CoA 24:0
A very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tetracosanoic (lignoceric) acid. It is an intermediate in the biosynthesis of unsaturated fatty acids.
Diethyl sulfate
D009676 - Noxae > D000477 - Alkylating Agents D009676 - Noxae > D009153 - Mutagens
P-Octylphenol
A member of the class of phenols that is phenol which is substituted at the para- position by an octyl group. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens
DL-Leucic Acid
A valeric acid derivative having a hydroxy substituent at the 2-position and a methyl substituent at the 4-position; an alpha-hydroxy analogue of leucine. A bacterial metabolite, it has also been isolated from amniotic fluid, was found in a patient with dihydrolipoyl dehydrogenase deficiency and is present in the urine of patients with short bowel syndrome.
TRIPHENYLETHYLENE
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists
isoguvacine
D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018755 - GABA Agonists
2-Methylcitric acid
2-Methylcitric acid (Methylcitric acid) is an endogenous metabolite in the 2-methylcitric acid cycle. 2-Methylcitric acid accumulates in methylmalonic and propionic acidemias and acts as a marker metabolite. 2-Methylcitric acid markedly inhibits ADP-stimulated and uncoupled respiration in mitochondria supported by glutamate[1]. 2-Methylcitric acid (Methylcitric acid) is an endogenous metabolite in the 2-methylcitric acid cycle. 2-Methylcitric acid accumulates in methylmalonic and propionic acidemias and acts as a marker metabolite. 2-Methylcitric acid markedly inhibits ADP-stimulated and uncoupled respiration in mitochondria supported by glutamate[1]. 2-Methylcitric acid (Methylcitric acid) is an endogenous metabolite in the 2-methylcitric acid cycle. 2-Methylcitric acid accumulates in methylmalonic and propionic acidemias and acts as a marker metabolite. 2-Methylcitric acid markedly inhibits ADP-stimulated and uncoupled respiration in mitochondria supported by glutamate[1].
GYKI 52466
D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D020011 - Protective Agents
{34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-14-yl}oxidanesulfonic acid
D009676 - Noxae > D011042 - Poisons > D008978 - Mollusk Venoms D009676 - Noxae > D011042 - Poisons > D008387 - Marine Toxins D009676 - Noxae > D011042 - Poisons > D014688 - Venoms
Ascorbic acid 2-sulfate
D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D000924 - Anticholesteremic Agents D009676 - Noxae > D000963 - Antimetabolites
3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxaldehyde
17beta-Estradiol glucuronide
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
[5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Glyceric acid 1,3-biphosphate
1,3-Bisphosphoglycerate. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=1981-49-3 (retrieved 2024-10-16) (CAS RN: 1981-49-3). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
