Sweroside
Sweroside is a glycoside. Sweroside is a natural product found in Strychnos axillaris, Lonicera japonica, and other organisms with data available. See also: Lonicera japonica flower (part of); Menyanthes trifoliata leaf (part of); Centaurium erythraea whole (part of). Sweroside, isolated from Lonicera japonica, exhibits cytoprotective, anti-osteoporotic, and hepatoprotective effect[1][2]. Sweroside, isolated from Lonicera japonica, exhibits cytoprotective, anti-osteoporotic, and hepatoprotective effect[1][2].
Phellodendrine
Phellodendrine is an alkaloid. Phellodendrine is a natural product found in Phellodendron chinense, Phellodendron chinense var. glabriusculum, and other organisms with data available.
Obacunone
Constituent of Citrus subspecies, Fortunella margarita (oval kumquat) and Casimiroa edulis (Mexican apple). Obacunone is found in many foods, some of which are pomes, sweet orange, lemon, and fruits. Obacunone is found in fruits. Obacunone is a constituent of Citrus species, Fortunella margarita (oval kumquat) and Casimiroa edulis (Mexican apple) Obacunone is a limonoid. Obacunone is a natural product found in Limonia acidissima, Citrus latipes, and other organisms with data available. Obacunone, isolated from Citrus fruits, exhibits anti-tumor activity by the induction of apoptosis[1]. Obacunone, isolated from Citrus fruits, exhibits anti-tumor activity by the induction of apoptosis[1].
Ajmalicine
Ajmalicine is a monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from several Rauvolfia and Catharanthus species. It is a selective alpha1-adrenoceptor antagonist used for the treatment of high blood pressure. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and a vasodilator agent. It is a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound. It is a conjugate base of an ajmalicine(1+). Ajmalicine is a natural product found in Crossosoma bigelovii, Rauvolfia yunnanensis, and other organisms with data available. A monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from several Rauvolfia and Catharanthus species. It is a selective alpha1-adrenoceptor antagonist used for the treatment of high blood pressure. D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents INTERNAL_ID 2326; CONFIDENCE Reference Standard (Level 1) CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2326 [Raw Data] CB001_Ajmalicine_pos_40eV_CB000004.txt [Raw Data] CB001_Ajmalicine_pos_10eV_CB000004.txt [Raw Data] CB001_Ajmalicine_pos_50eV_CB000004.txt [Raw Data] CB001_Ajmalicine_pos_20eV_CB000004.txt [Raw Data] CB001_Ajmalicine_pos_30eV_CB000004.txt Ajmalicine (Raubasine) is a potent adrenolytic agent which preferentially blocks α1-adrenoceptor. Ajmalicine is an reversible but non-competitive nicotine receptor full inhibitor, with an IC50 of 72.3 μM. Ajmalicine also can be used as anti-hypertensive, and serpentine, with sedative activity[1][2]. Ajmalicine (Raubasine) is a potent adrenolytic agent which preferentially blocks α1-adrenoceptor. Ajmalicine is an reversible but non-competitive nicotine receptor full inhibitor, with an IC50 of 72.3 μM. Ajmalicine also can be used as anti-hypertensive, and serpentine, with sedative activity[1][2]. Ajmalicine (Raubasine) is a potent adrenolytic agent which preferentially blocks α1-adrenoceptor. Ajmalicine is an reversible but non-competitive nicotine receptor full inhibitor, with an IC50 of 72.3 μM. Ajmalicine also can be used as anti-hypertensive, and serpentine, with sedative activity[1][2].
Diflufenican
CONFIDENCE standard compound; INTERNAL_ID 594; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5369; ORIGINAL_PRECURSOR_SCAN_NO 5368 CONFIDENCE standard compound; INTERNAL_ID 594; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5367; ORIGINAL_PRECURSOR_SCAN_NO 5365 CONFIDENCE standard compound; INTERNAL_ID 594; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5374; ORIGINAL_PRECURSOR_SCAN_NO 5371 CONFIDENCE standard compound; INTERNAL_ID 594; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5368; ORIGINAL_PRECURSOR_SCAN_NO 5365 CONFIDENCE standard compound; INTERNAL_ID 594; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5376; ORIGINAL_PRECURSOR_SCAN_NO 5375 CONFIDENCE standard compound; INTERNAL_ID 594; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5337; ORIGINAL_PRECURSOR_SCAN_NO 5333 CONFIDENCE standard compound; INTERNAL_ID 4010 CONFIDENCE standard compound; INTERNAL_ID 2315 CONFIDENCE standard compound; INTERNAL_ID 8384
Flufenacet
CONFIDENCE standard compound; INTERNAL_ID 255; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9423; ORIGINAL_PRECURSOR_SCAN_NO 9420 CONFIDENCE standard compound; INTERNAL_ID 255; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9408; ORIGINAL_PRECURSOR_SCAN_NO 9406 CONFIDENCE standard compound; INTERNAL_ID 255; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9375; ORIGINAL_PRECURSOR_SCAN_NO 9373 CONFIDENCE standard compound; INTERNAL_ID 255; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9386; ORIGINAL_PRECURSOR_SCAN_NO 9384 CONFIDENCE standard compound; INTERNAL_ID 255; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9401; ORIGINAL_PRECURSOR_SCAN_NO 9399 CONFIDENCE standard compound; INTERNAL_ID 255; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9344; ORIGINAL_PRECURSOR_SCAN_NO 9342 CONFIDENCE standard compound; INTERNAL_ID 8396 CONFIDENCE standard compound; INTERNAL_ID 3800
tolkan
CONFIDENCE standard compound; INTERNAL_ID 33; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8628; ORIGINAL_PRECURSOR_SCAN_NO 8626 CONFIDENCE standard compound; INTERNAL_ID 33; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8663; ORIGINAL_PRECURSOR_SCAN_NO 8661 CONFIDENCE standard compound; INTERNAL_ID 33; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8683; ORIGINAL_PRECURSOR_SCAN_NO 8681 CONFIDENCE standard compound; INTERNAL_ID 33; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8581; ORIGINAL_PRECURSOR_SCAN_NO 8579 CONFIDENCE standard compound; INTERNAL_ID 33; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8616; ORIGINAL_PRECURSOR_SCAN_NO 8615 CONFIDENCE standard compound; INTERNAL_ID 33; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8680; ORIGINAL_PRECURSOR_SCAN_NO 8678 EAWAG_UCHEM_ID 286; CONFIDENCE standard compound CONFIDENCE standard compound; EAWAG_UCHEM_ID 286 CONFIDENCE standard compound; INTERNAL_ID 3518 CONFIDENCE standard compound; INTERNAL_ID 4005 CONFIDENCE standard compound; INTERNAL_ID 8381 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
Nα-Acetyl-L-lysine
N-epsilon-Acetyl-L-lysine also known as Nepsilon-Acetyllysine or N6-Acetyllysine, belongs to the class of organic compounds known as N-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at one of its nitrogen atoms. N-epsilon-Acetyl-L-lysine can also be classified as an alpha amino acid or a derivatized alpha amino acid. Technically, N-epsilon-Acetyl-L-lysine is a biologically available sidechain, N-capped form of the proteinogenic alpha amino acid L-lysine. Unlike L-lysine, acetylated lysine derivatives such as N-epsilon-Acetyl-L-lysine are zwitterionic compounds. These are molecules that contains an equal number of positively- and negatively-charged functional groups. N-epsilon-Acetyl-L-lysine is found naturally in eukaryotes ranging from yeast to plants to humans. N-acetyl amino acids can be produced either via direct synthesis of specific N-acetyltransferases or via the proteolytic degradation of N-acetylated proteins (often histones) by specific hydrolases. N-epsilon-Acetyl-L-lysine can be biosynthesized from L-lysine and acetyl-CoA via the enzyme known as Lysine N-acetyltransferase. Post-translational lysine-acetylation is one of two major modifications of lysine residues in various proteins – either N-terminal or N-alpha acetylation or N6 (sidechain) acetylation. Side-chain acetylation of specific lysine residues in the N-terminal domains of core histones is a biochemical marker of active genes. Acetylation is now known to play a major role in eukaryotic transcription. Specifically, acetyltransferase enzymes that act on particular lysine side chains of histones and other proteins are intimately involved in transcriptional activation. By modifying chromatin proteins and transcription-related factors, these acetylases are believed to regulate the transcription of many genes. The best-characterized mechanism is acetylation, catalyzed by histone acetyltransferase (HAT) enzymes. HATs function enzymatically by transferring an acetyl group from acetyl-coenzyme A (acetyl-CoA) to the amino group of certain lysine side chains within a histones basic N-terminal tail region. Within a histone octamer, these regions extend out from the associated globular domains, and in the context of a nucleosome, they are believed to bind the DNA through charge interactions (positively charged histone tails associated with negatively charged DNA) or mediate interactions between nucleosomes. Lysine acetylation, which neutralizes part of a tail regions positive charge, is postulated to weaken histone-DNA or nucleosome-nucleosome interactions and/or signal a conformational change, thereby destabilizing nucleosome structure or arrangement and giving other nuclear factors, such as the transcription complex, more access to a genetic locus. In agreement with this is the fact that acetylated chromatin has long been associated with states of transcriptional activation. Specific recognition of N6-acetyl-L-lysine is a conserved function of all bromodomains found in different proteins, recognized as an emerging intracellular signalling mechanism that plays critical roles in regulating gene transcription, cell-cycle progression, apoptosis, DNA repair, and cytoskeletal organization (PMID: 9169194 , 10827952 , 17340003 , 16247734 , 9478947 , 10839822 ). N-acetylated amino acids, such as N-epsilon-Acetyl-L-lysine can be released by an N-acylpeptide hydrolase from histones going through proteolytic degradation (PMID: 16465618). Many N-acetylamino acids are classified as uremic toxins if present in high abundance in the serum or plasma (PMID: 26317986; PMID: 20613759). Uremic toxins are a diverse group of endogenously produced molecules that, if not properly cleared or eliminated by the kidneys, can cause kidney damage, cardiovascular disease and neurological deficits (PMID: 18287557). Isolated from sugarbeet (Beta vulgaris) KEIO_ID A174 Nepsilon-Acetyl-L-lysine is a derivative of the amino acid lysine.
Acebutolol
Acebutolol is only found in individuals that have used or taken this drug. It is a cardioselective beta-adrenergic antagonist with little effect on the bronchial receptors. The drug has stabilizing and quinidine-like effects on cardiac rhythm as well as weak inherent sympathomimetic action. [PubChem]Acebutolol is a selective β1-receptor antagonist. Activation of β1-receptors by epinephrine increases the heart rate and the blood pressure, and the heart consumes more oxygen. Acebutolol blocks these receptors, lowering the heart rate and blood pressure. This drug then has the reverse effect of epinephrine. In addition, beta blockers prevent the release of renin, which is a hormone produced by the kidneys which leads to constriction of blood vessels. C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AB - Beta blocking agents, selective C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents CONFIDENCE standard compound; INTERNAL_ID 2281
Xanthohumol
Xanthohumol is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2 and 4, a methoxy group at position 6 and a prenyl group at position 3. Isolated from Humulus lupulus, it induces apoptosis in human malignant glioblastoma cells. It has a role as a metabolite, an apoptosis inducer, an antineoplastic agent, an antiviral agent, an EC 2.3.1.20 (diacylglycerol O-acyltransferase) inhibitor and an anti-HIV-1 agent. It is a member of chalcones, a polyphenol and an aromatic ether. It is a conjugate acid of a xanthohumol(1-). Xanthohumol is under investigation in clinical trial NCT01367431 (Xanthohumol and Metabolic Syndrome). Xanthohumol is a natural product found in Humulus lupulus and Capsicum annuum with data available. Xanthohumol is a prenylated flavonoid derived from the female flowers of the hops plant (Humulus lupulus L), with potential chemopreventive and antineoplastic activities. Upon administration, xanthohumol scavenges reactive oxygen species (ROS), thereby preventing DNA damage due to oxidative stress. In addition, xanthohumol is able to increase the expression of phase II cytoprotective enzymes, thereby inactivating carcinogens. This agent exerts anti-inflammatory activity, through the inhibition of inflammation-inducing enzymes, inhibits DNA synthesis, and induces apoptosis of susceptible cancer cells. Xanthohumol also decreases the expression of C-X-C chemokine receptor 4 (CXCR4), thereby preventing cancer cell invasion. A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2 and 4, a methoxy group at position 6 and a prenyl group at position 3. Isolated from Humulus lupulus, it induces apoptosis in human malignant glioblastoma cells. C308 - Immunotherapeutic Agent > C63817 - Chemokine Receptor Antagonist > C107589 - CXCR4 Inhibitor Xanthohumol is found in alcoholic beverages. Xanthohumol is isolated from Humulus lupulus (hops Isolated from Humulus lupulus (hops). Xanthohumol is found in beer and alcoholic beverages. D006133 - Growth Substances > D043924 - Angiogenesis Modulating Agents D000970 - Antineoplastic Agents > D020533 - Angiogenesis Inhibitors D006133 - Growth Substances > D006131 - Growth Inhibitors C1892 - Chemopreventive Agent [Raw Data] CBA95_Xanthohumol_pos_50eV.txt [Raw Data] CBA95_Xanthohumol_neg_40eV.txt [Raw Data] CBA95_Xanthohumol_neg_20eV.txt [Raw Data] CBA95_Xanthohumol_neg_30eV.txt [Raw Data] CBA95_Xanthohumol_neg_50eV.txt [Raw Data] CBA95_Xanthohumol_pos_30eV.txt [Raw Data] CBA95_Xanthohumol_pos_10eV.txt [Raw Data] CBA95_Xanthohumol_neg_10eV.txt [Raw Data] CBA95_Xanthohumol_pos_20eV.txt [Raw Data] CBA95_Xanthohumol_pos_40eV.txt Xanthohumol is one of the principal flavonoids isolated from hops, the inhibitor of diacylglycerol acetyltransferase (DGAT), COX-1 and COX-2, and shows anti-cancer and anti-angiogenic activities. Xanthohumol also has antiviral activity against bovine viral diarrhea virus (BVDV), rhinovirus, HSV-1, HSV-2 and cytomegalovirus (CMV). Xanthohumol is one of the principal flavonoids isolated from hops, the inhibitor of diacylglycerol acetyltransferase (DGAT), COX-1 and COX-2, and shows anti-cancer and anti-angiogenic activities. Xanthohumol also has antiviral activity against bovine viral diarrhea virus (BVDV), rhinovirus, HSV-1, HSV-2 and cytomegalovirus (CMV). Xanthohumol is one of the principal flavonoids isolated from hops, the inhibitor of diacylglycerol acetyltransferase (DGAT), COX-1 and COX-2, and shows anti-cancer and anti-angiogenic activities. Xanthohumol also has antiviral activity against bovine viral diarrhea virus (BVDV), rhinovirus, HSV-1, HSV-2 and cytomegalovirus (CMV).
N2-acetyllysine
N-alpha-Acetyl-L-lysine also known as Nalpha-Acetyllysine, belongs to the class of organic compounds known as N-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-alpha-Acetyl-L-lysine can also be classified as an alpha amino acid or a derivatized alpha amino acid. Technically, N-alpha-Acetyl-L-lysine is a biologically available N-terminal capped form of the proteinogenic alpha amino acid L-lysine. Unlike L-lysine, acetylated lysine derivatives such as N-alpha-Acetyl-L-lysine are zwitterionic compounds. These are molecules that contains an equal number of positively- and negatively-charged functional groups. N-alpha-Acetyl-L-lysine is found naturally in eukaryotes ranging from yeast to plants to humans. N-acetyl amino acids can be produced either via direct synthesis of specific N-acetyltransferases or via the proteolytic degradation of N-acetylated proteins by specific hydrolases. N-terminal acetylation of proteins is a widespread and highly conserved process in eukaryotes that is involved in protection and stability of proteins (PMID: 16465618). About 85\\\% of all human proteins and 68\\\% of all yeast proteins are acetylated at their N-terminus (PMID: 21750686). Several proteins from prokaryotes and archaea are also modified by N-terminal acetylation. The majority of eukaryotic N-terminal-acetylation reactions occur through N-acetyltransferase enzymes or NAT’s (PMID: 30054468). These enzymes consist of three main oligomeric complexes NatA, NatB, and NatC, which are composed of at least a unique catalytic subunit and one unique ribosomal anchor. The substrate specificities of different NAT enzymes are mainly determined by the identities of the first two N-terminal residues of the target protein. The human NatA complex co-translationally acetylates N-termini that bear a small amino acid (A, S, T, C, and occasionally V and G) (PMID: 30054468). NatA also exists in a monomeric state and can post-translationally acetylate acidic N-termini residues (D-, E-). NatB and NatC acetylate N-terminal methionine with further specificity determined by the identity of the second amino acid. N-acetylated amino acids, such as N-alpha-Acetyl-L-lysine can be released by an N-acylpeptide hydrolase from peptides generated by proteolytic degradation (PMID: 16465618). In addition to the NAT enzymes and protein-based acetylation, N-acetylation of free lysine can also occur. In particular, N-alpha-Acetyl-L-lysine can be biosynthesized from L-lysine and acetyl-CoA via the enzyme known as Lysine N-acetyltransferase. Individuals with hyperlysinaemia due to L-lysine alpha-ketoglutarate reductase deficiency will excrete high levels of N-alpha-Acetyl-L-lysine in their urine (PMID: 116084). L-lysine alpha-ketoglutarate reductase deficiency, if untreated, can lead to neurological and behavioral deficits (PMID: 116084). Many N-acetylamino acids are classified as uremic toxins if present in high abundance in the serum or plasma (PMID: 26317986; PMID: 20613759). Uremic toxins are a diverse group of endogenously produced molecules that, if not properly cleared or eliminated by the kidneys, can cause kidney damage, cardiovascular disease and neurological deficits (PMID: 18287557). Acetyl-L-lysine is an endogenous metabolite.
Cadaverine
Cadaverine is a foul-smelling diamine formed by bacterial decarboxylation of lysine that occurs during protein hydrolysis during putrefaction of animal tissue. However, this diamine is not purely associated with putrefaction. It is also produced in small quantities by mammals. In particular, it is partially responsible for the distinctive smell of urine and semen. Elevated levels of cadaverine have been found in the urine of some patients with defects in lysine metabolism. Cadaverine is toxic in large doses. In rats it had a low acute oral toxicity of more than 2000 mg/kg body weight .; Cadaverine is a foul-smelling molecule produced by protein hydrolysis during putrefaction of animal tissue. Cadaverine is a toxic diamine with the formula NH2(CH2)5NH2, which is similar to putrescine. Cadaverine is also known by the names 1,5-pentanediamine and pentamethylenediamine. Cadaverine is a foul-smelling diamine formed by bacterial decarboxylation of lysine that occurs during protein hydrolysis during putrefaction of animal tissue. However, this diamine is not purely associated with putrefaction. Cadaverine is a toxic diamine with the formula NH2(CH2)5NH2, which is similar to putrescines NH2(CH2)4NH2. Cadaverine is also known by the names 1,5-pentanediamine and pentamethylenediamine. It is also produced in small quantities by mammals. In particular, it is partially responsible for the distinctive smell of urine and semen. Elevated levels of cadaverine have been found in the urine of some patients with defects in lysine metabolism. Cadaverine is toxic in large doses. In rats it had a low acute oral toxicity of more than 2000 mg/kg body weight. Cadaverine can be found in Corynebacterium (PMID:27872963). Acquisition and generation of the data is financially supported in part by CREST/JST. C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent KEIO_ID C032
4-Nitrophenyl phosphate
4-Nitrophenyl phosphate, also known as nitrophenylphosphoric acid, belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both an hydroxyl group and a nitro group on two different ring carbon atoms. D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D002863 - Chromogenic Compounds Acquisition and generation of the data is financially supported in part by CREST/JST. D004396 - Coloring Agents KEIO_ID N011
Epinine
Epinine, also known as deoxyepinephrine or deoxyadrenaline, is a member of the class of compounds known as catecholamines and derivatives. These compounds contain 4-(2-aminoethyl)pyrocatechol [4-(2-aminoethyl)benzene-1,2-diol] or a derivative thereof formed by substitution. Epinine exists as a solid, and is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Epinine is an alkaloid from Vicia faba and can be found in pulses. Epinine is a dopamine and epinephrine derivative. KEIO_ID E013
Violaxanthin
Violaxanthin belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Xanthophylls arise by oxygenation of the carotene backbone. Thus, violaxanthin is considered to be an isoprenoid lipid molecule. Violaxanthin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Violaxanthin is an orange-coloured pigment that is found in brown algae and various plants (e.g. pansies). It is biosynthesized from the epoxidation of zeaxanthin. Violaxanthin is a food additive that is only approved for use in Australia and New Zealand (INS: 161e) (PMID: 29890662). 3 (violaxanthin, zeaxanthin and antheraxanthin) participate in series of photo-induced interconversions known as violaxanthin cycle; Xanthophyll; a carotene epoxide that is precursor to capsanthin; cleavage of 9-cis-epoxycarotenoids (violaxanthin) to xanthoxin, catalyzed by 9-cis-epoxycarotenoid dioxygenase, is the key regulatory step of abscisic acid biosynthesis; one of 3 xanthophylls involved in evolution of plastids of green plants (oxygen evolution). (all-E)-Violaxanthin is found in many foods, some of which are orange bell pepper, passion fruit, pepper (c. annuum), and italian sweet red pepper. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids
ecdysone
A 6-oxo steroid that is 5beta-cholest-7-en-6-one substituted by hydroxy groups at positions 2, 3, 14, 22 and 25 respectively (the 2beta, 3beta, 22R stereoisomer). It is a steroid prohormone of the major insect moulting hormone 20-hydroxyecdysone. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones Ecdysone, also known as molting hormone, belongs to pentahydroxy bile acids, alcohols and derivatives class of compounds. Those are bile acids, alcohols or derivatives bearing five hydroxyl groups. Thus, ecdysone is considered to be a sterol lipid molecule. Ecdysone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Ecdysone can be synthesized from 5beta-cholestane. Ecdysone is also a parent compound for other transformation products, including but not limited to, (25R)-11alpha,20,26-trihydroxyecdysone, (24R)-11alpha,20,24-trihydroxyecdysone, and ecdysone 25-O-D-glucopyranoside. Ecdysone can be found in spinach, which makes ecdysone a potential biomarker for the consumption of this food product. Ecdysone is a steroidal prohormone of the major insect molting hormone 20-hydroxyecdysone, which is secreted from the prothoracic glands. Insect molting hormones (ecdysone and its homologues) are generally called ecdysteroids. Ecdysteroids act as moulting hormones of arthropods but also occur in other related phyla where they can play different roles. In Drosophila melanogaster, an increase in ecdysone concentration induces the expression of genes coding for proteins that the larva requires, and it causes chromosome puffs (sites of high expression) to form in polytene chromosomes. Recent findings in Chris Q. Doe lab have found a novel role of this hormone in regulating temporal gene transitions within neural stem cells. Ecdysone and other ecdysteroids also appear in many plants mostly as a protection agent (toxins or antifeedants) against herbivorous insects. These phytoecdysteroids have been reputed to have medicinal value and are part of herbal adaptogenic remedies like Cordyceps, yet an ecdysteroid precursor in plants has been shown to have cytotoxic properties. A pesticide sold with the name MIMIC has ecdysteroid activity, although its chemical structure has little resemblance to the ecdysteroids . Ecdysone (α-Ecdysone), a major steroid hormone in insects and herbs, triggers mineralocorticoid receptor (MR) activation and induces cellular apoptosis. Ecdysone plays essential roles in coordinating developmental transitions and homeostatic sleep regulation through its active metabolite 20-hydroxyecdysone (Crustecdysone; 20E; HY-N6979)[1][2].
Trypanothione disulfide
This compound belongs to the family of Cyclic Peptides. These are compounds containing a cyclic moiety bearing a peptide backbone
P-Dichlorobenzene
1,4-Dichlorobenzene (p-DCB, para-dichlorobenzene) is an organic compound with the formula C6H4Cl2. This colorless solid has a strong odor. In terms of its structure, the molecule consists of two chlorine atoms substituted for hydrogen at opposing sites on a benzene ring. p-DCB is used a pesticide and a deodorant, most familiarly in mothballs in which it is a replacement for the more traditional naphthalene. p-DCB is also used as a precursor in the production of the polymer poly(p-phenylene sulfide). D010575 - Pesticides > D007306 - Insecticides D009676 - Noxae > D002273 - Carcinogens D016573 - Agrochemicals
Isosorbide Mononitrate
Isosorbide mononitrate (ISMN), sold under the names Imdur and Monoket, among others, is an organic nitrate used principally in the prophylactic treatment of angina pectoris (ischemic chest pain). ISMN is an active metabolite of isosorbide dinitrate and exerts qualitatively similar effects. Like other organic nitrates, ISMN acts as a prodrug for its active metabolite, nitric oxide, which mediates the therapeutic action of ISMN. Nitric oxide works on both arteries and veins, but predominantly veins. Nitric oxide functions by relaxing veins and reducing the central venous pressure, thereby causing venous pooling and a decrease in the venous return to the heart, thus decreasing cardiac preload (PMID: 31643263). The net effect when administering ISMN is therefore a reduced workload for the heart and an improvement in the oxygen supply/demand balance of the myocardium. ISMN is not subject to first pass metabolism in the human liver. Detectable metabolites include isosorbide, sorbitol, and 2-glucuronide of mononitrate, which are pharmacologically inactive (PMID: 1449102). Research on ISMN as a cervical ripener to reduce time at hospital to birth is supportive (PMID: 23983763). Isosorbide mononitrate is only found in individuals who have consumed or used this drug. C - Cardiovascular system > C01 - Cardiac therapy > C01D - Vasodilators used in cardiac diseases > C01DA - Organic nitrates C78274 - Agent Affecting Cardiovascular System > C29707 - Vasodilating Agent D002317 - Cardiovascular Agents > D020030 - Nitric Oxide Donors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents
grams iodine
D006401 - Hematologic Agents > D003029 - Coagulants > D006490 - Hemostatics D009676 - Noxae > D007509 - Irritants D004396 - Coloring Agents
undecylprodigiosin
A member of the class of tripyrroles that is 1H-pyrrole substituted by (4-methoxy-1H,5H-[2,2-bipyrrol]-5-ylidene)methyl and undecyl groups at positions 2 and 5, respectively. It is a pigment produced by Stveptomyces coelicolor. D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents
2-Ethoxyethanol
2-Ethoxyethanol is a diluent in colour additive mixtures for marking food. 2-Ethoxyethanol, also known by the trademark Cellosolve or ethyl cellosolve, is a solvent used widely in commercial and industrial applications. It is a clear, colorless, nearly odorless liquid that is miscible with water, ethanol, diethyl ether, acetone, and ethyl acetate. As with other glycol ethers, 2-ethoxyethanol has the useful property of being able to dissolve chemically diverse compounds. It will dissolve oils, resins, grease, waxes, nitrocellulose, and lacquers. This is an ideal property as a multi-purpose cleaner and therefore 2-ethoxyethanol is used in products such as varnish removers and degreasing solutions
Ajmalicine
D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents
Xanthohumol
C308 - Immunotherapeutic Agent > C63817 - Chemokine Receptor Antagonist > C107589 - CXCR4 Inhibitor Acquisition and generation of the data is financially supported by the Max-Planck-Society D006133 - Growth Substances > D043924 - Angiogenesis Modulating Agents D000970 - Antineoplastic Agents > D020533 - Angiogenesis Inhibitors D006133 - Growth Substances > D006131 - Growth Inhibitors C1892 - Chemopreventive Agent IPB_RECORD: 2221; CONFIDENCE confident structure IPB_RECORD: 4121; CONFIDENCE confident structure IPB_RECORD: 4101; CONFIDENCE confident structure Xanthohumol is one of the principal flavonoids isolated from hops, the inhibitor of diacylglycerol acetyltransferase (DGAT), COX-1 and COX-2, and shows anti-cancer and anti-angiogenic activities. Xanthohumol also has antiviral activity against bovine viral diarrhea virus (BVDV), rhinovirus, HSV-1, HSV-2 and cytomegalovirus (CMV). Xanthohumol is one of the principal flavonoids isolated from hops, the inhibitor of diacylglycerol acetyltransferase (DGAT), COX-1 and COX-2, and shows anti-cancer and anti-angiogenic activities. Xanthohumol also has antiviral activity against bovine viral diarrhea virus (BVDV), rhinovirus, HSV-1, HSV-2 and cytomegalovirus (CMV). Xanthohumol is one of the principal flavonoids isolated from hops, the inhibitor of diacylglycerol acetyltransferase (DGAT), COX-1 and COX-2, and shows anti-cancer and anti-angiogenic activities. Xanthohumol also has antiviral activity against bovine viral diarrhea virus (BVDV), rhinovirus, HSV-1, HSV-2 and cytomegalovirus (CMV).
Obacunone
Obacunone is a limonoid. Obacunone is a natural product found in Limonia acidissima, Citrus latipes, and other organisms with data available. Obacunone, isolated from Citrus fruits, exhibits anti-tumor activity by the induction of apoptosis[1]. Obacunone, isolated from Citrus fruits, exhibits anti-tumor activity by the induction of apoptosis[1].
Flufenacet
CONFIDENCE standard compound; EAWAG_UCHEM_ID 709
Cadaverine
An alkane-alpha,omega-diamine comprising a straight-chain pentane core with amino substitutents at positions 1 and 5. A colourless syrupy liquid diamine with a distinctive unpleasant odour, it is a homologue of putresceine and is formed by the bacterial decarboxylation of lysine that occurs during protein hydrolysis during putrefaction of animal tissue. It is also found in plants such as soyabean. C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent
Violaxanthin
D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids Cucurbitachrome 1 is a member of the class of compounds known as xanthophylls. Xanthophylls are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Cucurbitachrome 1 is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cucurbitachrome 1 can be found in a number of food items such as italian sweet red pepper, herbs and spices, fruits, and red bell pepper, which makes cucurbitachrome 1 a potential biomarker for the consumption of these food products. (all-e)-violaxanthin is a member of the class of compounds known as xanthophylls. Xanthophylls are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone (all-e)-violaxanthin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (all-e)-violaxanthin can be found in a number of food items such as orange bell pepper, green bell pepper, passion fruit, and yellow bell pepper, which makes (all-e)-violaxanthin a potential biomarker for the consumption of these food products.
ISOPROTURON
D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
N6-acetyl-L-lysine
An N(6)-acyl-L-lysine where the N(6)-acyl group is specified as acetyl. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; DTERQYGMUDWYAZ-ZETCQYMHSA-N_STSL_0232_N-epsilon-Acetyl-L-lysine (N6)_8000fmol_190114_S2_LC02MS02_018; 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. Nepsilon-Acetyl-L-lysine is a derivative of the amino acid lysine.
acebutolol
C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AB - Beta blocking agents, selective C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents
1,4-DICHLOROBENZENE
D010575 - Pesticides > D007306 - Insecticides D009676 - Noxae > D002273 - Carcinogens D016573 - Agrochemicals
Isosorbide Mononitrate
C - Cardiovascular system > C01 - Cardiac therapy > C01D - Vasodilators used in cardiac diseases > C01DA - Organic nitrates C78274 - Agent Affecting Cardiovascular System > C29707 - Vasodilating Agent D002317 - Cardiovascular Agents > D020030 - Nitric Oxide Donors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents
4-nitrophenyl phosphate
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D002863 - Chromogenic Compounds An aryl phosphate resulting from the mono-esterification of phosphoric acid with 4-nitrophenol. D004396 - Coloring Agents
