Exact Mass: 248.0815
Exact Mass Matches: 248.0815
Found 500 metabolites which its exact mass value is equals to given mass value 248.0815,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
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
Dapsone
A sulfone active against a wide range of bacteria but mainly employed for its actions against mycobacterium leprae. Its mechanism of action is probably similar to that of the sulfonamides which involves inhibition of folic acid synthesis in susceptible organisms. It is also used with pyrimethamine in the treatment of malaria. (From Martindale, The Extra Pharmacopoeia, 30th ed, p157-8) CONFIDENCE standard compound; INTERNAL_ID 857; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5725; ORIGINAL_PRECURSOR_SCAN_NO 5723 CONFIDENCE standard compound; INTERNAL_ID 857; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5706; ORIGINAL_PRECURSOR_SCAN_NO 5704 CONFIDENCE standard compound; INTERNAL_ID 857; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5675; ORIGINAL_PRECURSOR_SCAN_NO 5671 CONFIDENCE standard compound; INTERNAL_ID 857; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5709; ORIGINAL_PRECURSOR_SCAN_NO 5707 CONFIDENCE standard compound; INTERNAL_ID 857; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5694; ORIGINAL_PRECURSOR_SCAN_NO 5692 CONFIDENCE standard compound; INTERNAL_ID 857; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5720; ORIGINAL_PRECURSOR_SCAN_NO 5718 J - Antiinfectives for systemic use > J04 - Antimycobacterials > J04B - Drugs for treatment of lepra > J04BA - Drugs for treatment of lepra D - Dermatologicals > D10 - Anti-acne preparations > D10A - Anti-acne preparations for topical use D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007917 - Leprostatic Agents COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C254 - Anti-Infective Agent > C849 - Sulfone Anti-Infective Agent D004791 - Enzyme Inhibitors > D005493 - Folic Acid Antagonists CONFIDENCE standard compound; EAWAG_UCHEM_ID 3644 CONFIDENCE standard compound; INTERNAL_ID 1024 KEIO_ID A220; [MS2] KO008829 KEIO_ID A220 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Pyrimethamine
Pyrimethamine is only found in individuals that have used or taken this drug. It is one of the folic acid antagonists that is used as an antimalarial or with a sulfonamide to treat toxoplasmosis. [PubChem]Pyrimethamine inhibits the dihydrofolate reductase of plasmodia and thereby blocks the biosynthesis of purines and pyrimidines, which are essential for DNA synthesis and cell multiplication. This leads to failure of nuclear division at the time of schizont formation in erythrocytes and liver. CONFIDENCE standard compound; INTERNAL_ID 1363; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7091; ORIGINAL_PRECURSOR_SCAN_NO 7088 CONFIDENCE standard compound; INTERNAL_ID 1363; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7117; ORIGINAL_PRECURSOR_SCAN_NO 7114 CONFIDENCE standard compound; INTERNAL_ID 1363; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7128; ORIGINAL_PRECURSOR_SCAN_NO 7126 CONFIDENCE standard compound; INTERNAL_ID 1363; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7117; ORIGINAL_PRECURSOR_SCAN_NO 7115 CONFIDENCE standard compound; INTERNAL_ID 1363; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7093; ORIGINAL_PRECURSOR_SCAN_NO 7091 P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01B - Antimalarials > P01BD - Diaminopyrimidines D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent C471 - Enzyme Inhibitor > C2153 - Dihydrofolate Reductase Inhibitor D004791 - Enzyme Inhibitors > D005493 - Folic Acid Antagonists
5-Hydroxyindoleacetylglycine
5-Hydroxyindoleacetylglycine is found in Tryptophan metabolism [Kegg: C05832] [HMDB] 5-Hydroxyindoleacetylglycine is found in Tryptophan metabolism [Kegg: C05832].
Indolo[2,1-b]quinazoline-6,12-dione
Tryptanthrin is an indole quinazoline that could be an alkaloid from indigo-bearing plants. Tryptanthrin is a potent and orally active cellular Leukotriene (LT) biosynthesis inhibitor. Tryptanthrin has anticancer activity. Tryptanthrin suppresses the expression levels of NOS1, COX-2, and NF-κB and regulates the expression levels of IL-2, IL-10, and TNF-α[1][2]. Tryptanthrin is an indole quinazoline that could be an alkaloid from indigo-bearing plants. Tryptanthrin is a potent and orally active cellular Leukotriene (LT) biosynthesis inhibitor. Tryptanthrin has anticancer activity. Tryptanthrin suppresses the expression levels of NOS1, COX-2, and NF-κB and regulates the expression levels of IL-2, IL-10, and TNF-α[1][2].
1-Hydroxy-6-methoxypyrene
This compound belongs to the family of Pyrenes. These are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.
Mycorradicin
Mycorradicin is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Mycorradicin is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Mycorradicin can be found in corn, which makes mycorradicin a potential biomarker for the consumption of this food product.
(+)-cis-5,6-Dihydro-5-hydroxy-4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one
(+)-cis-5,6-Dihydro-5-hydroxy-4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one is found in beverages. (+)-cis-5,6-Dihydro-5-hydroxy-4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one is found in kava (Piper methysticum). FDA advises against use of kava in food due to potential risk of severe liver damage (2002
Glutamylthreonine
Glutamylthreonine is a dipeptide composed of glutamate and threonine, and is a proteolytic breakdown product of larger proteins. It belongs to the family of N-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Glutamylthreonine is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Gamma-Glutamylthreonine
gamma-Glutamylthreonine is a dipeptide composed of gamma-glutamate and threonine, and is a proteolytic breakdown product of larger proteins. It belongs to the family of N-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. gamma-Glutamylthreonine is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Prenyl cis-caffeate
Prenyl cis-caffeate is a constituent of Populus species Prenyl cis-caffeate is a flavouring agent. Constituent of Populus subspecies
Citreovirenone
Citreovirenone is a mycotoxin produced by the rice storage mould Penicillium citreo-viride B. Mycotoxin production by the rice storage mould Penicillium citreo-viride B.
3-{4-hydroxy-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]phenyl}prop-2-enoic acid
L-beta-aspartyl-L-aspartic acid
L-beta-aspartyl-l-aspartic acid is a proteolytic breakdown product of larger proteins. It belongs to the family of N-acyl-alpha Amino Acids and Derivatives. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom. It is found in urine (PMID: 3782411). A dipeptide found in urine (PMID: 3782411). This is a proteolytic breakdown product of larger proteins. [HMDB] β-Aspartylaspartic acid is a natural compound found in Asparagus (Asparagus officinalis) Shoots[1].
3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
Coriandrone E
Constituent of Coriandrum sativum (coriander) (Umbelliferae). Coriandrone E is found in coriander and herbs and spices. Coriandrone E is found in coriander. Coriandrone E is a constituent of Coriandrum sativum (coriander) (Umbelliferae)
3-[2,4-Dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid
3-[2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenoic acid
Aspartyl-Aspartate
Aspartyl-Aspartate is a dipeptied compoosed of two aspartate residues. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.
Threonylglutamic acid
Threonylglutamic acid is a dipeptide composed of threonine and glutamic acid. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Enoximone
Enoximone is a selective phosphodiesterase inhibitor with vasodilating and positive inotropic activity that does not cause changes in myocardial oxygen consumption. It is used in patients with congestive heart failure. Trials were halted in the U.S., but the drug is used in various countries. C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CE - Phosphodiesterase inhibitors D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors > D058987 - Phosphodiesterase 3 Inhibitors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents C471 - Enzyme Inhibitor > C744 - Phosphodiesterase Inhibitor D020011 - Protective Agents > D002316 - Cardiotonic Agents
7-Hydroxy-6-(methoxyacetyl)-2,2-dimethyl-2H-1-benzopyran
7-Hydroxy-6-(methoxyacetyl)-2,2-dimethyl-2H-1-benzopyran is found in fats and oils. 7-Hydroxy-6-(methoxyacetyl)-2,2-dimethyl-2H-1-benzopyran is a constituent of Madia sativa (Chile tarweed)
p-Hydroxyphenobarbital
p-Hydroxyphenobarbital is a metabolite of Phenobarbital. Phenobarbital (INN) is a barbiturate and the most widely used anticonvulsant worldwide, and the oldest still commonly used. It also has sedative and hypnotic properties. (Wikipedia)
Hydroxynalidixic acid
Hydroxynalidixic acid is a metabolite of nalidixic acid. Nalidixic acid (tradenames Nevigramon, Neggram, Wintomylon and WIN 18,320) is the first of the synthetic quinolone antibiotics. In the technical sense, it is a naphthyridone, not a quinolone: its ring structure is a 1,8-naphthyridine nucleus that contains two nitrogen atoms, unlike quinoline, which has a single nitrogen atom. (Wikipedia)
6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
C26170 - Protective Agent > C1509 - Neuroprotective Agent Selisistat (EX-527) is a potent and selective SirT1 (Sir2 in Drosophila melanogaster) inhibitor with an IC50 of 123 nM for SirT1. Selisistat alleviates pathology in multiple animal and cell models of Huntington's disease[1][2].
3-(3-(Pyridin-3-yl)-1,2,4-oxadiazol-5-yl)benzonitrile
NS9283 is a positive positive allosteric modulator of (α4)3(β2)2 nicotinic ACh receptors. NS9283 can be used in a series of neurological conditions such as attention deficit hyperactivity disorder (ADHD), schizophrenia, Parkinson's disease and Alzheimer's disease[1].
2-(5'-methylthio)pentylmalate
2-(5-methylthio)pentylmalate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 2-(5-methylthio)pentylmalate can be found in a number of food items such as colorado pinyon, yellow bell pepper, asian pear, and celery stalks, which makes 2-(5-methylthio)pentylmalate a potential biomarker for the consumption of these food products.
3-(5'-methylthio)pentylmalate
3-(5-methylthio)pentylmalate is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 3-(5-methylthio)pentylmalate can be found in a number of food items such as evening primrose, other bread, sunflower, and broad bean, which makes 3-(5-methylthio)pentylmalate a potential biomarker for the consumption of these food products.
HARMINE HCl
Harmine Hydrochloride (Telepathine Hydrochloride) is a natural DYRK inhibitor with anticancer and anti-inflammatory activities. Harmine has a high affinity of 5-HT2A serotonin receptor, with an Ki of 397 nM[1]. Harmine Hydrochloride (Telepathine Hydrochloride) is a natural DYRK inhibitor with anticancer and anti-inflammatory activities. Harmine has a high affinity of 5-HT2A serotonin receptor, with an Ki of 397 nM[1]. Harmine Hydrochloride (Telepathine Hydrochloride) is a natural DYRK inhibitor with anticancer and anti-inflammatory activities. Harmine has a high affinity of 5-HT2A serotonin receptor, with an Ki of 397 nM[1].
Harmine
Harmine Hydrochloride (Telepathine Hydrochloride) is a natural DYRK inhibitor with anticancer and anti-inflammatory activities. Harmine has a high affinity of 5-HT2A serotonin receptor, with an Ki of 397 nM[1]. Harmine Hydrochloride (Telepathine Hydrochloride) is a natural DYRK inhibitor with anticancer and anti-inflammatory activities. Harmine has a high affinity of 5-HT2A serotonin receptor, with an Ki of 397 nM[1]. Harmine Hydrochloride (Telepathine Hydrochloride) is a natural DYRK inhibitor with anticancer and anti-inflammatory activities. Harmine has a high affinity of 5-HT2A serotonin receptor, with an Ki of 397 nM[1].
Pyriculariol
A member of the class of benzaldehydes that is salicylaldehyde which is substituted at position 6 by a (1E,3E,5R,6S)-5,6-dihydroxyhepta-1,3-dien-1-yl group. An isomer of pyriculol.
2-Hydroxy-1-(7-methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-ethanone
7-Hydroxy-4-(3-methylbutoxy)-2H-1-benzopyran-2-one
1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea
3beta-methoxy-2, 3-dihydrobenzofuran|6-acetyl-5-hydroxy-2-isopropenyl-3-methoxy-2,3-dihydrobenzofuran|6-acetyl-5-hydroxy-2-isopropenyl-3beta-methoxy-2,3-dihydrobenzofuran
(3R,3aR)-3-(3-furanyl)-3a-methyl-7-hydroxymethyl-6-hydroxy-1,3,3a,4,5,6-hexahydrobenzo[c]furan-1-one|10-hydroxyfraxinellone|30-hydroxyfraxinellone
(6S)-4-(2,4-hexadienoyl)-3,6-dihydroxy-2,6-dimethyl-2,4-cyclohexadien-1-one|sorbicillinol
8-Methyl-8-(hydroxymethyl)-3,4-dihydro-2H,8H-benzo[1,2-b:3,4-b]dipyran-3-ol
2,2,5-Trimethyl-7-hydroxy-2H-1-benzopyran-6-carboxylic acid methyl ester
Naphtho[2,3-c]furan-1,4-dione, 3,3a,9,9a-tetrahydro-6-hydroxy-7-methoxy-
(E)-4-hydroxy-2-methoxy-5-(1-oxo-4-hexenyl)-benzaldehyde
6-Ethyl-4H-indolo[3,2,1-de][1,5]naphthyridine-4-one
Trans-dec-8.en-4,6-diyn-1-yl-cis-3-methylthioacrylat
6-Ethyl-2,5,7-trihydroxy-3-methyl-1,4-naphthoquinone
2,3-Didehydro,Me ether-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid
2-Naphthalenecarboxylic acid, 5-hydroxy-4,6-dimethoxy-
Couropitin A|Couroupitin A|Couroupitine A|indolo[1,2-h][1,7]naphthyridine-6,12-dione
2-Naphthalenecarboxylic acid, 6-hydroxy-5,7-dimethoxy-
5-hydroxy-3,6-dimethoxy-2-methylnaphthalene-1,4-dione
2-Methoxy-3,4-dihydroxy-1,2,3,4-tetrahydrodibenzofuran-1-one
lawsonaphthoate A|methyl 1,6-dihydroxy-4-methoxynaphthalene-2-carboxylate
2,6-Dimethyl-4-amino-7-methoxy-3,5,8(2H)-isoquinolinetrione
3-ethoxycarbonyl-3-hydroxyglutaric acid 1,5-dimethyl ester
2-Methyl-3,5-dimethoxy-6-hydroxy-1,4-naphthoquinone
Epoxide,Ac,Me ester-(Z,Z)-10-Hydroxy-2,8-decadiene-4,6-diynoic acid|methyl 2(Z)-10-acetoxy-8,9-epoxydecen-4,6-diynoate
1,3-Dimethyl-6-propionylpteridine-2,4(1H,3H)-dione
2-Naphthalenecarboxylic acid, 6-hydroxy-4,5-dimethoxy-
6-acetyl-7-hydroxy-2-isopropylidene-benzo[1,4]dioxin-3-one
Selisistat
C26170 - Protective Agent > C1509 - Neuroprotective Agent Selisistat (EX-527) is a potent and selective SirT1 (Sir2 in Drosophila melanogaster) inhibitor with an IC50 of 123 nM for SirT1. Selisistat alleviates pathology in multiple animal and cell models of Huntington's disease[1][2].
Thiamet G
Asp-Asp
A dipeptide formed from two L-aspartic acid units. Beta-Aspartylaspartic acid is an aspartic acid derivative. β-Aspartylaspartic acid is a natural compound found in Asparagus (Asparagus officinalis) Shoots[1].
HARMINE HCl
Harmine Hydrochloride (Telepathine Hydrochloride) is a natural DYRK inhibitor with anticancer and anti-inflammatory activities. Harmine has a high affinity of 5-HT2A serotonin receptor, with an Ki of 397 nM[1]. Harmine Hydrochloride (Telepathine Hydrochloride) is a natural DYRK inhibitor with anticancer and anti-inflammatory activities. Harmine has a high affinity of 5-HT2A serotonin receptor, with an Ki of 397 nM[1]. Harmine Hydrochloride (Telepathine Hydrochloride) is a natural DYRK inhibitor with anticancer and anti-inflammatory activities. Harmine has a high affinity of 5-HT2A serotonin receptor, with an Ki of 397 nM[1].
4Y6E3F2U66
Tryptanthrine is an organonitrogen heterocyclic compound, an organic heterotetracyclic compound and an alkaloid antibiotic. Indolo[2,1-b]quinazoline-6,12-dione is a natural product found in Isatis tinctoria, Cissus discolor, and other organisms with data available. Tryptanthrin is an indole quinazoline that could be an alkaloid from indigo-bearing plants. Tryptanthrin is a potent and orally active cellular Leukotriene (LT) biosynthesis inhibitor. Tryptanthrin has anticancer activity. Tryptanthrin suppresses the expression levels of NOS1, COX-2, and NF-κB and regulates the expression levels of IL-2, IL-10, and TNF-α[1][2]. Tryptanthrin is an indole quinazoline that could be an alkaloid from indigo-bearing plants. Tryptanthrin is a potent and orally active cellular Leukotriene (LT) biosynthesis inhibitor. Tryptanthrin has anticancer activity. Tryptanthrin suppresses the expression levels of NOS1, COX-2, and NF-κB and regulates the expression levels of IL-2, IL-10, and TNF-α[1][2].
pyrimethamine
P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01B - Antimalarials > P01BD - Diaminopyrimidines D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent C471 - Enzyme Inhibitor > C2153 - Dihydrofolate Reductase Inhibitor D004791 - Enzyme Inhibitors > D005493 - Folic Acid Antagonists [Raw Data] CB119_Pyrimethamine_pos_50eV_CB000043.txt [Raw Data] CB119_Pyrimethamine_pos_40eV_CB000043.txt [Raw Data] CB119_Pyrimethamine_pos_30eV_CB000043.txt [Raw Data] CB119_Pyrimethamine_pos_20eV_CB000043.txt [Raw Data] CB119_Pyrimethamine_pos_10eV_CB000043.txt
gamma-Glutamylthreonine
A dipeptide composed of glutamic acid and threonine joined by a peptide linkage.
3-(4-hydroxy-5-oxo-3-phenyl-2H-furan-2-yl)propanoic acid
3-(4-hydroxy-5-oxo-3-phenyl-2H-furan-2-yl)propanoic acid
dapsone
J - Antiinfectives for systemic use > J04 - Antimycobacterials > J04B - Drugs for treatment of lepra > J04BA - Drugs for treatment of lepra D - Dermatologicals > D10 - Anti-acne preparations > D10A - Anti-acne preparations for topical use D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007917 - Leprostatic Agents COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C254 - Anti-Infective Agent > C849 - Sulfone Anti-Infective Agent D004791 - Enzyme Inhibitors > D005493 - Folic Acid Antagonists Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
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
3,3-Sulfonyldianiline
CONFIDENCE standard compound; INTERNAL_ID 984; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5699; ORIGINAL_PRECURSOR_SCAN_NO 5698 CONFIDENCE standard compound; INTERNAL_ID 984; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5698; ORIGINAL_PRECURSOR_SCAN_NO 5694 CONFIDENCE standard compound; INTERNAL_ID 984; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5724; ORIGINAL_PRECURSOR_SCAN_NO 5723 CONFIDENCE standard compound; INTERNAL_ID 984; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5733; ORIGINAL_PRECURSOR_SCAN_NO 5730 CONFIDENCE standard compound; INTERNAL_ID 984; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5745; ORIGINAL_PRECURSOR_SCAN_NO 5744 CONFIDENCE standard compound; INTERNAL_ID 984; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5735; ORIGINAL_PRECURSOR_SCAN_NO 5733
3-(4-hydroxy-5-oxo-3-phenyl-2H-furan-2-yl)propanoic acid_major
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-hydroxyethyl)-5-phenyl-
Propanoic acid, 2-hydroxy-3-[(4-hydroxy-1-naphthalenyl)oxy]-
Enoximone
C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CE - Phosphodiesterase inhibitors D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors > D058987 - Phosphodiesterase 3 Inhibitors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents C471 - Enzyme Inhibitor > C744 - Phosphodiesterase Inhibitor D020011 - Protective Agents > D002316 - Cardiotonic Agents
EX-527
Selisistat (EX-527) is a potent and selective SirT1 (Sir2 in Drosophila melanogaster) inhibitor with an IC50 of 123 nM for SirT1. Selisistat alleviates pathology in multiple animal and cell models of Huntington's disease[1][2].
Coriandrone E
5-(2,5-dimethoxyphenyl)-1h-pyrazole-3-carboxylic acid
Sulfabenz
C254 - Anti-Infective Agent > C29739 - Sulfonamide Anti-Infective Agent COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
2-THIAZOLECARBOXYLICACID,4-(4-AMINOPHENYL)-,ETHYLESTER
Ethyl 4-methyl-2-(3-pyridinyl)-1,3-thiazole-5-carboxylate
Dimethyl 5-methyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate
2,4-dihydroxy-3-propyl-1,1,1-trifluoroacetophenone
6-(1,1-DIMETHYLPROPYL)-1-BENZOTHIOPHENE-3-CARBOXYLIC ACID
3,4-DIFLUORO-3-METHYL-[1,1-BIPHENYL]-4-CARBOXYLIC ACID
4,4-DIFLUORO-3-METHYL-[1,1-BIPHENYL]-3-CARBOXYLIC ACID
4,6-DIFLUORO-3-METHYL-[1,1-BIPHENYL]-3-CARBOXYLIC ACID
Ethyl 5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
methyl 5-(1,3-dioxolan-2-yl)-1-benzofuran-2-carboxylate
ethyl 2-(3-aminophenyl)-1,3-thiazole-4-carboxylate
(4-ISOPROPOXY-2-(TRIFLUOROMETHYL)PHENYL)BORONIC ACID
ethyl 5-hydroxy-2-oxo-1,3-dihydropyrido[4,3-b]azepine-4-carboxylate
3-(2-amino-2-carboxyethyl)-1H-indole-4-carboxylic acid
(1R)-1-(2,3-dihydro-1H-indol-7-yl)propan-1-amine,dihydrochloride
(1S)-1-(2,3-dihydro-1H-indol-7-yl)propan-1-amine,dihydrochloride
5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
4,6(1H,5H)-Pyrimidinedione,5-ethyldihydro-5-phenyl-2-thioxo-
EX-527 (S-enantiomer)
(S)-Selisistat ((S)-EX-527) is a potent and selective SIRT1 inhibitor, with an IC50 of 98 nM.
Propanebis(thioic)acid,S1,S3-bis(1,1-dimethylethyl) ester
(2-ISOPROPOXY-5-(TRIFLUOROMETHYL)PHENYL)BORONIC ACID
2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexene-1-carboxaldehyde
5,6-DIAMINO-1-ETHYL-3-PROPYLPYRIMIDINE-2,4(1H,3H)-DIONE HYDROCHLORIDE
3-ANILINO-2-CYANO-3-MERCAPTOACRYLIC ACID ETHYL ESTER
ETHYL 8-METHOXY-4-OXO-1,4-DIHYDRO-1,5-NAPHTHYRIDINE-3-CARBOXYLATE
Propanedioic acid, 2-[(2E)-3-chloro-2-propen-1-yl]-2-(1-methylethyl)-, 1,3-dimethyl ester
4-CHLOROCARBONYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
2-(4-chlorophenyl)-1,3-diazaspiro[4.4]non-1-en-4-one
Tetrahydrouridine
C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite C471 - Enzyme Inhibitor > C2135 - Cytidine Deaminase Inhibitor D009676 - Noxae > D000963 - Antimetabolites
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
4-(1-pyrrolidinylmethyl)-benzenamine dihydrochloride
2-(3-Bromopropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
1-(4-FLUOROPHENYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER
3-(3-(PYRIDIN-2-YL)-1,2,4-OXADIAZOL-5-YL)BENZONITRILE
(3-ISOPROPOXY-5-(TRIFLUOROMETHYL)PHENYL)BORONIC ACID
2-ACETYL-8-CHLORO-2,3,4,5-TETRAHYDRO-1H-PYRIDO[4,3-B]INDOLE
ETHYL 4-HYDROXY-7-METHYL-2-OXO-1,2-DIHYDRO-1,8-NAPHTHYRIDINE-3-CARBOXYLATE
3-(6-(Methoxycarbonyl)naphthalen-2-yl)benzoic acid
2-[(5-Amino-3-methyl-1,2-oxazol-4-yl)sulfanyl]-1-phenylethanone
1-ethyl-3-methylimidazol-3-ium,trifluoro(trifluoromethyl)boranuide
6-CHLORO-N4-(1-PHENYL-ETHYL)-PYRIMIDINE-4,5-DIAMINE
3-(2,5-DIMETHOXYPHENYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID
ETHYL 4-HYDROXY-1-METHYL-2-OXO-1,2-DIHYDRO-1,8-NAPHTHYRIDINE-3-CARBOXYLATE
(3-Trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-acetic acid
5-(2-METHOXY-PHENOXYMETHYL)-FURAN-2-CARBOXYLIC ACID
4-(3,3-Difluoroazetidin-1-yl)piperidine dihydrochloride
Piperazine,1-(4-methylphenyl)-, hydrochloride (1:2)
CYCLOPENTYLMETHYL-PYRIDIN-4-YL-AMINE DIHYDROCHLORIDE
ETHYL 4-METHYL-2-(PYRIDIN-2-YL)THIAZOLE-5-CARBOXYLATE
3-(2,5-dioxo-4-phenyl-imidazolidin-4-yl)propanoic acid
1H-1,2,4-Triazole-3-carboxamide,N-(3,4-dimethoxyphenyl)-(9CI)
Ethyl 6-acetoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
Topiroxostat
C471 - Enzyme Inhibitor > C1637 - Xanthine Oxidase Inhibitor D004791 - Enzyme Inhibitors
ethyl 2-amino-4-(4-pyridinyl)-3-thiophenecarboxylate
1-(4-Methoxy-phenyl)-5-Methyl-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid
1-BENZYL-2-(METHYLSULFANYL)-1H-IMIDAZOLE-5-CARBOXYLIC ACID
4-chloro-6-(methoxymethyl)-2-(3-methylphenyl)pyrimidine
2-(4-AMINO-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
7-HYDROXY-4-OXO-8-PROPYL-4H-CHROMENE-2-CARBOXYLIC ACID
1-(3-Chloropropyl)-4-methylpiperazine dihydrochloride
[3-(thiophen-2-ylmethoxymethyl)phenyl]boronic acid
[2-(thiophen-2-ylmethoxymethyl)phenyl]boronic acid
6-amino-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
2-chloro-3-[(2R)-2-methylpiperazin-1-yl]pyrazine,hydrochloride
3-(2,5-DIOXO-4-PHENYL-IMIDAZOLIDIN-4-YL)PROPIONIC ACID
2-(4-(Dimethylamino)phenyl)thiazole-4-carboxylic acid
(3,4-DIFLUOROPHENYL)(4-(HYDROXYMETHYL)PHENYL)METHANONE
1,2,5,6-TETRAHYDRO-6-(2-HYDROXYPHENYL)-4-METHYL-2-OXO-5-PYRIMIDINECARBOXYLIC ACID
methyl 4-(4-fluorophenyl)-2,5-dimethylfuran-3-carboxylate
(S)-BENZYL 2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLATE
a-D-Xylofuranose,1,2-O-(1-methylethylidene)-, 5-(methyl carbonate) (9CI)
(Z)-7-[(1R,2R,3R,5S)-5-ACETOXY-2-FORMYL-3-(TETRAHYDRO-PYRAN-2-YLOXY)-CYCLOPENTYL]-HEPT-5-ENOICACIDMETHYLESTER
(9-OXO-4,5,6,7,8,9-HEXAHYDRO-[1,2,4]TRIAZOLO-[5,1-B]QUINAZOLIN-2-YL)-ACETIC ACID
ETHYL 4-METHYL-2-(PYRIDIN-4-YL)THIAZOLE-5-CARBOXYLATE
ethyl 5-(4-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
1-(2,4-Dihydroxy-3-(trifluoromethyl)phenyl)-2-methylpropan-1-one
1,2,3,4-TETRAHYDRO-4-(P-HYDROXYPHENYL)-6-METHYL-2-OXO-5-PYRIMIDINECARBOXYLIC ACID
Censavudine
C471 - Enzyme Inhibitor > C1589 - Reverse Transcriptase Inhibitor > C97452 - Nucleoside Reverse Transcriptase Inhibitor C254 - Anti-Infective Agent > C281 - Antiviral Agent
N-[3-(2-amino-1-hydroxyethyl)-4-fluorophenyl]methanesulfonamide
(R)-6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
(R)-Selisistat ((R)-EX-527) is a R-enantiomer of Selisistat. Selisistat (EX-527) is a potent and selective SIRT1 inhibitor with IC50 of 98 nM.
5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-ethoxyphenol
4-[2-(2,4-Dioxopentan-3-ylidene)hydrazinyl]benzoic acid
N-(4-fluorophenyl)carbamic acid (2-oxo-1H-pyridin-3-yl) ester
2-(1-Methoxy-2-(naphthalen-1-yl)ethylidene)malononitrile
2,2-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
4H-Pyrido[1,2-a]pyrimidine-3-acetic acid, 9-hydroxy-4-oxo-, ethyl ester
(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
5-{[(2-Amino-9H-purin-6-YL)oxy]methyl}-2-pyrrolidinone
Tryptanthrin
Tryptanthrin is an indole quinazoline that could be an alkaloid from indigo-bearing plants. Tryptanthrin is a potent and orally active cellular Leukotriene (LT) biosynthesis inhibitor. Tryptanthrin has anticancer activity. Tryptanthrin suppresses the expression levels of NOS1, COX-2, and NF-κB and regulates the expression levels of IL-2, IL-10, and TNF-α[1][2]. Tryptanthrin is an indole quinazoline that could be an alkaloid from indigo-bearing plants. Tryptanthrin is a potent and orally active cellular Leukotriene (LT) biosynthesis inhibitor. Tryptanthrin has anticancer activity. Tryptanthrin suppresses the expression levels of NOS1, COX-2, and NF-κB and regulates the expression levels of IL-2, IL-10, and TNF-α[1][2].
2(1H)-pyrimidinone, tetrahydro-4-hydroxy-1-beta-D-ribofuranosyl-
D009676 - Noxae > D000963 - Antimetabolites
N-(6-methoxy-3-pyridinyl)-3-methyl-2-thiophenecarboxamide
5-methyl-N-[(E)-1-thiophen-2-ylethylideneamino]-1H-pyrazole-3-carboxamide
5-(Dimethylaminomethylidene)-3-phenyl-1,3-thiazolidine-2,4-dione
6-methyl-2-[2-[(3-methyl-2-thiophenyl)methylidene]hydrazinyl]-1H-pyrimidin-4-one
1H-Indole-2,3-dione, 1-(trimethylsilyl)-, 3-(O-methyloxime)
4H-Pyrido[1,2-a]pyrimidine-3-acetic acid, 6-hydroxy-4-oxo-, ethyl ester
5-Hydroxyindoleacetylglycine
An N-acylglycine resulting from the formal condensation of the carboxy group of (5-hydroxyindol-3-yl)acetic acid with the amino group of glycine.
7,8-Dihydropyrene-7-carboxylate
A member of the class of pyrenes that is 1,2-dihydropyrene substituted by a carboxy group at position 2.
β-Aspartylaspartic acid
β-Aspartylaspartic acid is a natural compound found in Asparagus (Asparagus officinalis) Shoots[1].
L-gamma-Glu-L-THR
A dipeptide obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-threonnine.
6-(2,4-dihydroxy-6-methylphenyl)-4-methoxypyran-2-one
8,9-dihydroxy-2-methyl-2h,3h,5h-pyrano[3,2-c]chromen-4-one
(2r)-2-({[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}oxy)butanedioic acid
(1s,4'r)-4',5-dihydroxy-2,3-dihydrospiro[naphthalene-1,2'-oxolane]-4,5'-dione
3,12-diazatetracyclo[8.7.0.0²,⁸.0¹¹,¹⁵]heptadeca-1,5,7,10,12,14,16-heptaene-4,9-dione
4-acetyl-8-hydroxy-6-methoxy-5-methylisochromen-1-one
6-hydroxy-5,7-dimethoxynaphthalene-2-carboxylic acid
anticancer alkaloid pmv70p691-050
{"Ingredient_id": "HBIN016308","Ingredient_name": "anticancer alkaloid pmv70p691-050","Alias": "NA","Ingredient_formula": "C16H12N2O","Ingredient_Smile": "COC1=C2C(=NC3=CC=CC=C31)C4=CC=CC=C4N2","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "1380","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
