Gene Association: SOX2

UniProt Search: SOX2 (PROTEIN_CODING)
Function Description: SRY-box transcription factor 2

found 102 associated metabolites with current gene based on the text mining result from the pubmed database.

Bufalin

5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

C24H34O4 (386.2457)


Bufalin is a cardiotonic steroid toxin[1] originally isolated from Chinese toad venom, which is a component of some traditional Chinese medicines.[2][3] Bufalin has in vitro antitumor effects against various malignant cell lines, including hepatocellular[4] and lung carcinoma.[5] However, as with other bufadienolides, its potential use is hampered by its cardiotoxicity.[6] Bufalin is a 14beta-hydroxy steroid that is bufan-20,22-dienolide having hydroxy substituents at the 5beta- and 14beta-positions. It has been isolated from the skin of the toad Bufo bufo. It has a role as an antineoplastic agent, a cardiotonic drug, an anti-inflammatory agent and an animal metabolite. It is a 3beta-hydroxy steroid and a 14beta-hydroxy steroid. It is functionally related to a bufanolide. Bufalin is a natural product found in Cunninghamella blakesleeana, Bufo gargarizans, and other organisms with data available. Bufalin is an active ingredient and one of the glycosides in the traditional Chinese medicine ChanSu; it is also a bufadienolide toxin originally isolated from the venom of the Chinese toad Bufo gargarizans, with potential cardiotonic and antineoplastic activity. Although the mechanism of action of bufalin is still under investigation, this agent is a specific Na+/K+-ATPase inhibitor and can induce apoptosis in cancer cell lines through the activation of the transcription factor AP-1 via a mitogen activated protein kinase (MAPK) pathway. A 14beta-hydroxy steroid that is bufan-20,22-dienolide having hydroxy substituents at the 5beta- and 14beta-positions. It has been isolated from the skin of the toad Bufo bufo. Bufalin is an active component isolated from Chan Su, acts as a potent Na+/K+-ATPase inhibitor, binds to the subunit α1, α2 and α3, with Kd of 42.5, 45 and 40 nM, respectively[1][2]. Anti-cancer activity[2]. Bufalin is an active component isolated from Chan Su, acts as a potent Na+/K+-ATPase inhibitor, binds to the subunit α1, α2 and α3, with Kd of 42.5, 45 and 40 nM, respectively[1][2]. Anti-cancer activity[2].

   

Gamabufogenin

5-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

C24H34O5 (402.2406)


Gamabufogenin is a steroid lactone. It is functionally related to a bufanolide. Gamabufotalin is a natural product found in Bufotes viridis, Bufo, and other organisms with data available. D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002018 - Bufanolides Gamabufotalin (Gamabufagin), a main active compound isolated from Chinese medicine Chansu, has been shown to strongly inhibit cancer cell growth and inflammatory response. Gamabufotalin could inhibite angiogenesis by inhibiting the activation of VEGFR-2 signaling pathways. Gamabufotalin (Gamabufagin), a main active compound isolated from Chinese medicine Chansu, has been shown to strongly inhibit cancer cell growth and inflammatory response. Gamabufotalin could inhibite angiogenesis by inhibiting the activation of VEGFR-2 signaling pathways.

   

Digitoxin

3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C41H64O13 (764.4347)


Digitoxin appears as odorless white or pale buff microcrystalline powder. Used as a cardiotonic drug. (EPA, 1998) Digitoxin is a cardenolide glycoside in which the 3beta-hydroxy group of digitoxigenin carries a 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl trisaccharide chain. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is functionally related to a digitoxigenin. It is a conjugate acid of a digitoxin(1-). A cardiac glycoside sometimes used in place of digoxin. It has a longer half-life than digoxin; toxic effects, which are similar to those of digoxin, are longer lasting. (From Martindale, The Extra Pharmacopoeia, 30th ed, p665) Digitoxin is a natural product found in Digitalis obscura, Digitalis parviflora, and other organisms with data available. Digitoxin is a lipid soluble cardiac glycoside that inhibits the plasma membrane sodium potassium ATPase, leading to increased intracellular sodium and calcium levels and decreased intracellular potassium levels. In studies increased intracellular calcium precedes cell death and decreased intracellular potassium increase caspase activation and DNA fragmentation, causing apoptosis and inhibition of cancer cell growth. (NCI) Digitoxin is only found in individuals that have used or taken this drug. It is a cardiac glycoside sometimes used in place of digoxin. It has a longer half-life than digoxin; toxic effects, which are similar to those of digoxin, are longer lasting. (From Martindale, The Extra Pharmacopoeia, 30th ed, p665)Digitoxin inhibits the Na-K-ATPase membrane pump, resulting in an increase in intracellular sodium and calcium concentrations. Increased intracellular concentrations of calcium may promote activation of contractile proteins (e.g., actin, myosin). Digitoxin also acts on the electrical activity of the heart, increasing the slope of phase 4 depolarization, shortening the action potential duration, and decreasing the maximal diastolic potential. A cardiac glycoside sometimes used in place of DIGOXIN. It has a longer half-life than digoxin; toxic effects, which are similar to those of digoxin, are longer lasting. (From Martindale, The Extra Pharmacopoeia, 30th ed, p665) See also: Acetyldigitoxin (is active moiety of). Digitoxin, also known as crystodigin or digitoxoside, belongs to cardenolide glycosides and derivatives class of compounds. Those are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Thus, digitoxin is considered to be a sterol lipid molecule. Digitoxin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Digitoxin can be synthesized from digitoxigenin. Digitoxin can also be synthesized into 3-O-acetyldigitoxin. Digitoxin can be found in common bean, which makes digitoxin a potential biomarker for the consumption of this food product. Digitoxin can be found primarily in blood and urine. Digitoxin is a non-carcinogenic (not listed by IARC) potentially toxic compound. Digitoxin is a drug which is used for the treatment and management of congestive cardiac insufficiency, arrhythmias and heart failure. Digitoxin is a cardiac glycoside. It is a phytosteroid and is similar in structure and effects to digoxin (though the effects are longer-lasting). Unlike digoxin (which is eliminated from the body via the kidneys), it is eliminated via the liver, so could be used in patients with poor or erratic kidney function. However, it is now rarely used in current Western medical practice. While several controlled trials have shown digoxin to be effective in a proportion of patients treated for heart failure, the evidence base for digitoxin is not as strong, although it is presumed to be similarly effective . Digitoxin exhibits similar toxic effects to the more-commonly used digoxin, namely: anorexia, nausea, vomiting, diarrhoea, confusion, visual disturbances, and cardiac arrhythmias (DrugBank). Digitoxin inhibits the Na-K-ATPase membrane pump, resulting in an increase in intracellular sodium and calcium concentrations. Increased intracellular concentrations of calcium may promote activation of contractile proteins (e.g., actin, myosin). Digitoxin also acts on the electrical activity of the heart, increasing the slope of phase 4 depolarization, shortening the action potential duration, and decreasing the maximal diastolic potential (T3DB). Digitoxin is a cardenolide glycoside in which the 3beta-hydroxy group of digitoxigenin carries a 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl trisaccharide chain. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It derives from a digitoxigenin. It is a conjugate acid of a digitoxin(1-). Digitoxin appears as odorless white or pale buff microcrystalline powder. It is a cardiac glycoside sometimes used in place of digoxin. It has a longer half-life than digoxin; toxic effects, which are similar to those of digoxin, are longer lasting. Digitoxin inhibits the Na-K-ATPase membrane pump, resulting in an increase in intracellular sodium and calcium concentrations. Increased intracellular concentrations of calcium may promote activation of contractile proteins (e.g., actin, myosin). Digitoxin also acts on the electrical activity of the heart, increasing the slope of phase 4 depolarization, shortening the action potential duration, and decreasing the maximal diastolic potential. C - Cardiovascular system > C01 - Cardiac therapy > C01A - Cardiac glycosides > C01AA - Digitalis glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D004071 - Digitalis Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides C78274 - Agent Affecting Cardiovascular System > C78322 - Cardiotonic Agent D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D004791 - Enzyme Inhibitors C471 - Enzyme Inhibitor Digitoxin is a potent Na+/K+-ATPase inhibitor with an EC50 value of 0.78 μM. Digitoxin is a potent Na+/K+-ATPase inhibitor with an EC50 value of 0.78 μM.

   

Alizarina

1,2-dihydroxyanthracene-9,10-dione

C14H8O4 (240.0423)


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

   

Notopterol

7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((5-hydroxy-3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-

C21H22O5 (354.1467)


Notopterol is a furanocoumarin. Notopterol is a natural product found in Hansenia forbesii and Hansenia weberbaueriana with data available. Notopterol is a coumarin extracted from N. incisum. Notopterol induces apoptosis and has antipyretic, analgesic and anti-inflammatory effects. Notopterol is used for acute myeloid leukemia (AML)[1]. Notopterol is a coumarin extracted from N. incisum. Notopterol induces apoptosis and has antipyretic, analgesic and anti-inflammatory effects. Notopterol is used for acute myeloid leukemia (AML)[1].

   

Oleandrin

[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

C32H48O9 (576.3298)


Oleandrin is a steroid saponin that consists of oleandrigenin having a 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl residue attached to the oxygen function at position 3. It is a cardenolide glycoside, a 14beta-hydroxy steroid, a steroid ester and a steroid saponin. It is functionally related to an oleandrigenin. Oleandrin has been used in trials studying the treatment of Lung Cancer and Chemotherapeutic Agent Toxicity. Oleandrin is a natural product found in Daphnis nerii, Plumeria, and other organisms with data available. Oleandrin is a lipid soluble cardiac glycoside with potential antineoplastic activity. Upon administration, oleandrin specifically binds to and inhibits the alpha3 subunit of the Na/K-ATPase pump in human cancer cells. This may inhibit the phosphorylation of Akt, upregulate MAPK, inhibit NF-kb activation and inhibit FGF-2 export and may downregulate mTOR thereby inhibiting p70S6K and S6 protein expression. All of this may lead to an induction of apoptosis. As cancer cells with relatively higher expression of the alpha3 subunit and with limited expression of the alpha1 subunit are more sensitive to oleandrin, one may predict the tumor response to treatment with lipid-soluble cardiac glycosides such as oleandrin based on the tumors Na/K-ATPase pump protein subunit expression. Overexpression of the alpha3 subunit in tumor cells correlates with tumor proliferation. See also: Nerium oleander leaf (part of). A steroid saponin that consists of oleandrigenin having a 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl residue attached to the oxygen function at position 3. D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2262 Oleandrin (PBI-05204) inhibits the Na+, K+-ATPase activity with an IC50 of 620 nM. Oleandrin (PBI-05204) inhibits the Na+, K+-ATPase activity with an IC50 of 620 nM.

   

3-Butylidene-1(3H)-isobenzofuranone

InChI=1/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8

C12H12O2 (188.0837)


(Z)-3-butylidenephthalide is a gamma-lactone that is phthalide substituted by a butylidene group at position 3. Isolated from Ligusticum porteri, it exhibits hypoglycemic activity. It has a role as a metabolite, a hypoglycemic agent and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of 2-benzofurans and a gamma-lactone. It is functionally related to a 2-benzofuran-1(3H)-one. Butylidenephthalide is a natural product found in Ligusticum striatum, Angelica sinensis, and other organisms with data available. (Z)-3-Butylidene-1(3H)-isobenzofuranone is found in herbs and spices. (Z)-3-Butylidene-1(3H)-isobenzofuranone is a constituent of Angelica glauca Flavouring ingredient. 3-Butylidene-1(3H)-isobenzofuranone is found in wild celery and lovage. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1]. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1].

   

Parietin

1,8-Dihydroxy-3-methoxy-6-methylanthraquinone, Emodin-3-methyl ether

C16H12O5 (284.0685)


Physcion is a dihydroxyanthraquinone that is 9,10-anthraquinone bearing hydroxy substituents at positions 1 and 8, a methoxy group at position 3, and a methyl group at position 6. It has been widely isolated and characterised from both terrestrial and marine sources. It has a role as an apoptosis inducer, an antineoplastic agent, a hepatoprotective agent, an anti-inflammatory agent, an antibacterial agent, an antifungal agent and a metabolite. It is functionally related to a 2-methylanthraquinone. Physcion is a natural product found in Rumex dentatus, Ageratina altissima, and other organisms with data available. See also: Reynoutria multiflora root (part of); Frangula purshiana Bark (part of). A dihydroxyanthraquinone that is 9,10-anthraquinone bearing hydroxy substituents at positions 1 and 8, a methoxy group at position 3, and a methyl group at position 6. It has been widely isolated and characterised from both terrestrial and marine sources. [Raw Data] CBA82_Physcion_pos_10eV.txt [Raw Data] CBA82_Physcion_pos_30eV.txt [Raw Data] CBA82_Physcion_pos_50eV.txt [Raw Data] CBA82_Physcion_pos_40eV.txt [Raw Data] CBA82_Physcion_pos_20eV.txt

   

Isorhamnetin

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

C16H12O7 (316.0583)


3,4,5,7-tetrahydroxy-3-methoxyflavone is a tetrahydroxyflavone having the 4-hydroxy groups located at the 3- 4- 5- and 7-positions as well as a methoxy group at the 2-position. It has a role as a metabolite and an antimicrobial agent. It is a tetrahydroxyflavone and a monomethoxyflavone. It is functionally related to a quercetin. It is a conjugate acid of a 3,4,5-trihydroxy-3-methoxyflavon-7-olate. 3-O-Methylquercetin is a natural product found in Lotus ucrainicus, Wollastonia biflora, and other organisms with data available. See also: Tobacco Leaf (part of). 3-O-Methylquercetin (3-MQ), a main constituent of Rhamnus nakaharai, inhibits total cAMP and cGMP-phosphodiesterase (PDE) of guinea pig trachealis. 3-O-Methylquercetin (3-MQ) exhibits IC50 values ranging from 1.6-86.9 μM for PDE isozymes (PDE1-5)[1]. 3-O-Methylquercetin (3-MQ), a main constituent of Rhamnus nakaharai, inhibits total cAMP and cGMP-phosphodiesterase (PDE) of guinea pig trachealis. 3-O-Methylquercetin (3-MQ) exhibits IC50 values ranging from 1.6-86.9 μM for PDE isozymes (PDE1-5)[1].

   

Proscillaridin

5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

C30H42O8 (530.288)


Proscillaridin is an organic molecular entity. Proscillaridin is a cardiac glycoside that is derived from plants of the genus Scilla and in Drimia maritima (Scilla maritima). Studies suggest the potential cytotoxic and anticancer property of proscillaridin, based on evidence of the drug potently disrupting topoisomerase I and II activity at nanomolar drug concentrations and triggering cell death and blocking cell proliferation of glioblastoma cell lines. Proscillaridin is a natural product found in Drimia indica with data available. A cardiotonic glycoside isolated from Scilla maritima var. alba (Squill). C - Cardiovascular system > C01 - Cardiac therapy > C01A - Cardiac glycosides > C01AB - Scilla glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002018 - Bufanolides C78274 - Agent Affecting Cardiovascular System > C78322 - Cardiotonic Agent D002317 - Cardiovascular Agents D004791 - Enzyme Inhibitors Proscillaridin A is a potent poison of topoisomerase I/II activity with IC50 values of 30 nM and 100 nM, respectively[1]. Proscillaridin A is a potent poison of topoisomerase I/II activity with IC50 values of 30 nM and 100 nM, respectively[1].

   

5-Methylcytosine

6-amino-5-methyl-1,2-dihydropyrimidin-2-one

C5H7N3O (125.0589)


5-Methylcytosine is a methylated form of cytosine in which a methyl group is attached to carbon 5, altering its structure without altering its base-pairing properties.; 5-Methylcytosine is a methylated form of cytosine in which a methyl group is attached to carbon 5, altering its structure without altering its base-pairing properties. -- Wikipedia; 5-Methylcytosine is an epigenetic modification formed by the action of DNA methyltransferases. In bacteria, 5-methylcytosine can be found at a variety of sites, and is often used as a marker to protect DNA from being cut by native methylation-sensitive restriction enzymes. In plants, 5-methylcytosine occurs at both CpG and CpNpG sequences. In fungi and animals, 5-methylcytosine predominately occurs at CpG dinucleotides. Although most eukaryotes methylate only a small percentage of these sites, in vertebrates 70-80\\\% of CpG cytosines are methylated. -- Wikipedia; 5-Methylcytosine is an epigenetic modification formed by the action of DNA methyltransferases. Its function varies significantly among species:; A methylated nucleotide base found in eukaryotic DNA. In animals, the DNA methylation of cytosine to form 5-methylcytosine is found primarily in the palindromic sequence CpG. In plants, the methylated sequence is CpNpGp, where N can be any base. -- Pubchem. 5-Methylcytosine is a methylated nucleotide base found in eukaryotic DNA. In animals, the DNA methylation of cytosine to form 5-methylcytosine is found primarily in the palindromic sequence CpG. In plants, the methylated sequence is CpNpGp, where N can be any base. -- Pubchem; 5-Methylcytosine is a methylated form of cytosine in which a methyl group is attached to carbon 5, altering its structure without altering its base-pairing properties. -- Wikipedia; 5-Methylcytosine is an epigenetic modification formed by the action of DNA methyltransferases. In bacteria, 5-methylcytosine can be found at a variety of sites, and is often used as a marker to protect DNA from being cut by native methylation-sensitive restriction enzymes. In plants, 5-methylcytosine occurs at both CpG and CpNpG sequences. In fungi and animals, 5-methylcytosine predominately occurs at CpG dinucleotides. Although most eukaryotes methylate only a small percentage of these sites, in vertebrates 70-80\\\% of CpG cytosines are methylated. -- Wikipedia. Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID M029 5-Methylcytosine is a well-characterized DNA modification, and is also predominantly in abundant non-coding RNAs in both prokaryotes and eukaryotes. 5-Methylcytosine in mRNA is a new epitranscriptome marker inArabidopsis, and that regulation of this modification is an integral part of gene regulatory networks underlying plant development[1].

   

1204-06-4

3-Indoleacrylic acid

C11H9NO2 (187.0633)


trans-3-Indoleacrylic acid is an endogenous metabolite.

   

Bicalutamide

4-Cyano-3-(4-fluorophenylsulfonyl)-2-hydroxy-2-methyl-3-(trifluoromethyl)propionanilide

C18H14F4N2O4S (430.061)


Bicalutamide is only found in individuals that have used or taken this drug. It is an oral non-steroidal anti-androgen for prostate cancer. It binds to the androgen receptor.Bicalutamide competes with androgen for the binding of androgen receptors, consequently blocking the action of androgens of adrenal and testicular origin which stimulate the growth of normal and malignant prostatic tissue. L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02B - Hormone antagonists and related agents > L02BB - Anti-androgens D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D000726 - Androgen Antagonists C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C146993 - Androgen Receptor Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C242 - Anti-Androgen COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000970 - Antineoplastic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

all-trans-Retinoic acid

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

C20H28O2 (300.2089)


all-trans-Retinoic acid is an isomer of retinoic acid, the oxidized form of vitamin A. Retinoic acid functions in determining position along embryonic anterior/posterior axis in chordates. It acts through Hox genes, which ultimately controls anterior/posterior patterning in early developmental stages (PMID:17495912). It is an important regulator of gene expression during growth and development, and in neoplasms. As a drug, all-trans-retinoic acid is known as tretinoin. Tretinoin is derived from maternal vitamin A and is essential for normal growth and embryonic development. An excess of tretinoin can be teratogenic. Tretinoin is used in the treatment of psoriasis, acne vulgaris, and several other skin diseases. It has also been approved for use in promyelocytic leukemia (leukemia, promyelocytic, acute). Retinoic acid is the oxidized form of Vitamin A. It functions in determining position along embryonic anterior/posterior axis in chordates. It acts through Hox genes, which ultimately controls anterior/posterior patterning in early developmental stages (PMID: 17495912). It is an important regulator of gene expression during growth and development, and in neoplasms. Tretinoin, also known as retinoic acid and derived from maternal vitamin A, is essential for normal growth and embryonic development. An excess of tretinoin can be teratogenic. It is used in the treatment of psoriasis; acne vulgaris; and several other skin diseases. It has also been approved for use in promyelocytic leukemia (leukemia, promyelocytic, acute). [HMDB] L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01X - Other antineoplastic agents > L01XF - Retinoids for cancer treatment D - Dermatologicals > D10 - Anti-acne preparations > D10A - Anti-acne preparations for topical use > D10AD - Retinoids for topical use in acne C274 - Antineoplastic Agent > C2122 - Cell Differentiating Agent > C1934 - Differentiation Inducer C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C804 - Retinoic Acid Agent Acquisition and generation of the data is financially supported in part by CREST/JST. C308 - Immunotherapeutic Agent > C129820 - Antineoplastic Immunomodulating Agent D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids D003879 - Dermatologic Agents > D007641 - Keratolytic Agents D000970 - Antineoplastic Agents Retinoic acid is a metabolite of vitamin A that plays important roles in cell growth, differentiation, and organogenesis. Retinoic acid is a natural agonist of RAR nuclear receptors, with IC50s of 14 nM for RARα/β/γ. Retinoic acid bind to PPARβ/δ with Kd of 17 nM. Retinoic acid acts as an inhibitor of transcription factor Nrf2 through activation of retinoic acid receptor alpha. Retinoic acid is a metabolite of vitamin A that plays important roles in cell growth, differentiation, and organogenesis. Retinoic acid is a natural agonist of RAR nuclear receptors, with IC50s of 14 nM for RARα/β/γ. Retinoic acid bind to PPARβ/δ with Kd of 17 nM. Retinoic acid acts as an inhibitor of transcription factor Nrf2 through activation of retinoic acid receptor alpha. Retinoic acid is a metabolite of vitamin A that plays important roles in cell growth, differentiation, and organogenesis. Retinoic acid is a natural agonist of RAR nuclear receptors, with IC50s of 14 nM for RARα/β/γ. Retinoic acid bind to PPARβ/δ with Kd of 17 nM. Retinoic acid acts as an inhibitor of transcription factor Nrf2 through activation of retinoic acid receptor alpha.

   

Azacitidine

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydro-1,3,5-triazin-2-one

C8H12N4O5 (244.0808)


Azacitidine is only found in individuals that have used or taken this drug. It is a pyrimidine nucleoside analogue that inhibits DNA methyltransferase, impairing DNA methylation. It is also an antimetabolite of cytidine, incorporated primarily into RNA. Azacytidine has been used as an antineoplastic agent. [PubChem]Azacitidine (5-azacytidine) is a chemical analogue of the cytosine nucleoside used in DNA and RNA. Azacitidine is thought to induce antineoplastic activity via two mechanisms; inhibition of DNA methyltransferase at low doses, causing hypomethylation of DNA, and direct cytotoxicity in abnormal hematopoietic cells in the bone marrow through its incorporation into DNA and RNA at high doses, resulting in cell death. As azacitidine is a ribonucleoside, it incoporates into RNA to a larger extent than into DNA. The incorporation into RNA leads to the dissembly of polyribosomes, defective methylation and acceptor function of transfer RNA, and inhibition of the production of protein. Its incorporation into DNA leads to a covalent binding with DNA methyltransferases, which prevents DNA synthesis and subsequent cytotoxicity. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BC - Pyrimidine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite C471 - Enzyme Inhibitor > C2083 - DNA Methyltransferase Inhibitor C274 - Antineoplastic Agent > C132686 - Demethylating Agent D009676 - Noxae > D000963 - Antimetabolites D000970 - Antineoplastic Agents D004791 - Enzyme Inhibitors 5-Azacytidine (Azacitidine; 5-AzaC; Ladakamycin) is a nucleoside analogue of cytidine that specifically inhibits DNA methylation. 5-Azacytidine is incorporated into DNA to covalently trap DNA methyltransferases and contributes to reverse epigenetic changes[1][2]. 5-Azacytidine induces cell autophagy[4].

   

Pyroglutamic acid

(S)-(-)-gamma-Butyrolactam-gamma-carboxylic acid

C5H7NO3 (129.0426)


Pyroglutamic acid (5-oxoproline) is a cyclized derivative of L-glutamic acid. It is an uncommon amino acid derivative in which the free amino group of glutamic acid cyclizes to form a lactam. It is formed nonenzymatically from glutamate, glutamine, and gamma-glutamylated peptides, but it can also be produced by the action of gamma-glutamylcyclotransferase on an L-amino acid. Elevated blood levels may be associated with problems of glutamine or glutathione metabolism. This compound is found in substantial amounts in brain tissue and other tissues in bound form, especially skin. It is also present in plant tissues. It is sold, over the counter, as a "smart drug" for improving blood circulation in the brain. Pyroglutamate in the urine is a biomarker for the consumption of cheese. When present in sufficiently high levels, pyroglutamic acid can act as an acidogen and a metabotoxin. An acidogen is an acidic compound that induces acidosis, which has multiple adverse effects on many organ systems. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of pyroglutamic acid are associated with at least five inborn errors of metabolism including 5-oxoprolinuria, 5-oxoprolinase deficiency, glutathione synthetase deficiency, hawkinsinuria, and propionic acidemia. Pyroglutamic acid is an organic acid. Abnormally high levels of organic acids in the blood (organic acidemia), urine (organic aciduria), the brain, and other tissues lead to general 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). These can progress to heart, liver, and kidney abnormalities, seizures, coma, and possibly death. These are also the characteristic symptoms of the untreated IEMs mentioned above. Many affected children with organic acidemias experience intellectual disability or delayed development. In adults, acidosis or acidemia is characterized by headaches, confusion, feeling tired, tremors, sleepiness, and seizures. It has been shown that pyroglutamic acid releases GABA from the cerebral cortex and displays anti-anxiety effects in a simple approach-avoidance conflict situation in the rat. In clinical pharmacology experiments, pyroglutamic acid significantly shortens the plasma half-life of ethanol during acute intoxication. Found in vegetables, fruits and molasses. A cyclized derivative of L-glutamic acid. It is an uncommon amino acid derivative in which the free amino group of glutamic acid cyclizes to form a lactam. Pyroglutamate in the urine is a biomarker for the consumption of cheese C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent

   

Tsumacide

METOLCARB

C9H11NO2 (165.079)


C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor

   

Fenoxycarb

(2-(4-Phenoxyphenoxy)ethyl)carbamic acid ethyl ester

C17H19NO4 (301.1314)


CONFIDENCE standard compound; INTERNAL_ID 1161; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8907; ORIGINAL_PRECURSOR_SCAN_NO 8906 CONFIDENCE standard compound; INTERNAL_ID 1161; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8952; ORIGINAL_PRECURSOR_SCAN_NO 8951 CONFIDENCE standard compound; INTERNAL_ID 1161; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8971; ORIGINAL_PRECURSOR_SCAN_NO 8969 CONFIDENCE standard compound; INTERNAL_ID 1161; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8961; ORIGINAL_PRECURSOR_SCAN_NO 8960 CONFIDENCE standard compound; INTERNAL_ID 1161; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8995; ORIGINAL_PRECURSOR_SCAN_NO 8993 CONFIDENCE standard compound; INTERNAL_ID 1161; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8920; ORIGINAL_PRECURSOR_SCAN_NO 8919 C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor CONFIDENCE standard compound; EAWAG_UCHEM_ID 2940 CONFIDENCE standard compound; INTERNAL_ID 2588 CONFIDENCE standard compound; INTERNAL_ID 8460 D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

   

Doxycycline

(4S,4AR,5S,5ar,6R,12as)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

C22H24N2O8 (444.1533)


Doxycycline is only found in individuals that have used or taken this drug. It is a synthetic tetracycline derivative with similar antimicrobial activity. Animal studies suggest that it may cause less tooth staining than other tetracyclines. It is used in some areas for the treatment of chloroquine-resistant falciparum malaria (malaria, falciparum). [PubChem]Doxycycline, like minocycline, is lipophilic and can pass through the lipid bilayer of bacteria. Doxycycline reversibly binds to the 30 S ribosomal subunits and possibly the 50S ribosomal subunit(s), blocking the binding of aminoacyl tRNA to the mRNA and inhibiting bacterial protein synthesis. Doxycycline prevents the normal function of the apicoplast of Plasmodium falciparum, a malaria causing organism. A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations > A01AB - Antiinfectives and antiseptics for local oral treatment J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01A - Tetracyclines > J01AA - Tetracyclines D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C784 - Protein Synthesis Inhibitor > C1595 - Tetracycline Antibiotic D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C254 - Anti-Infective Agent > C258 - Antibiotic Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

Tamoxifen

1-Para-beta-dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene

C26H29NO (371.2249)


Tamoxifen is only found in individuals that have used or taken this drug. It is one of the selective estrogen receptor modulators with tissue-specific activities. Tamoxifen acts as an anti-estrogen (inhibiting agent) in the mammary tissue, but as an estrogen (stimulating agent) in cholesterol metabolism, bone density, and cell proliferation in the endometrium. [PubChem]Tamoxifen binds to estrogen receptors (ER), inducing a conformational change in the receptor. This results in a blockage or change in the expression of estrogen dependent genes. The prolonged binding of tamoxifen to the nuclear chromatin of these results in reduced DNA polymerase activity, impaired thymidine utilization, blockade of estradiol uptake, and decreased estrogen response. It is likely that tamoxifen interacts with other coactivators or corepressors in the tissue and binds with different estrogen receptors, ER-alpha or ER-beta, producing both estrogenic and antiestrogenic effects. L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02B - Hormone antagonists and related agents > L02BA - Anti-estrogens D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D020847 - Estrogen Receptor Modulators D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1821 - Selective Estrogen Receptor Modulator C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor > C61074 - Serine/Threonine Kinase Inhibitor C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D050071 - Bone Density Conservation Agents D000970 - Antineoplastic Agents C1892 - Chemopreventive Agent

   

Monoethylhexyl phthalic acid

1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) ester

C16H22O4 (278.1518)


Monoethylhexyl phthalic acid (MEHP) is an active metabolite of Bis(2-ethylhexyl)phthalate (DEHP). DEHP measured from the blood of pregnant women have been significantly associated with the decreased penis width, shorter anogenital distance, and the incomplete descent of testes of their newborn sons, replicating effects identified in animals(Wikipedia). DEHP hydrolyzes to MEHP via the enzyme Bis(2-ethylhexyl)phthalate acylhydrolase(3.1.1.60)and subsequently to phthalate salts. The released alcohol is susceptible to oxidation to the aldehyde and carboxylic acid. Monoethylhexyl phthalic acid (MEHP) is an active metabolite of Bis(2-ethylhexyl)phthalate (DEHP). DEHP measured from the blood of pregnant women have been significantly associated with the decreased penis width, shorter anogenital distance, and the incomplete descent of testes of their newborn sons, replicating effects identified in animals. DEHP hydrolyzes to MEHP via the enzyme Bis(2-ethylhexyl)phthalate acylhydrolase(3.1.1.60)and subsequently to phthalate salts. The released alcohol is susceptible to oxidation to the aldehyde and carboxylic acid. [HMDB] CONFIDENCE standard compound; INTERNAL_ID 1238; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10026; ORIGINAL_PRECURSOR_SCAN_NO 10023 CONFIDENCE standard compound; INTERNAL_ID 1238; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4968; ORIGINAL_PRECURSOR_SCAN_NO 4967 CONFIDENCE standard compound; INTERNAL_ID 1238; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4980; ORIGINAL_PRECURSOR_SCAN_NO 4979 CONFIDENCE standard compound; INTERNAL_ID 1238; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4973; ORIGINAL_PRECURSOR_SCAN_NO 4971 CONFIDENCE standard compound; INTERNAL_ID 1238; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9948; ORIGINAL_PRECURSOR_SCAN_NO 9944 CONFIDENCE standard compound; INTERNAL_ID 1238; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9960; ORIGINAL_PRECURSOR_SCAN_NO 9957 CONFIDENCE standard compound; INTERNAL_ID 1238; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9947; ORIGINAL_PRECURSOR_SCAN_NO 9946 CONFIDENCE standard compound; INTERNAL_ID 1238; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9930; ORIGINAL_PRECURSOR_SCAN_NO 9925 CONFIDENCE standard compound; INTERNAL_ID 1238; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4975; ORIGINAL_PRECURSOR_SCAN_NO 4972 CONFIDENCE standard compound; INTERNAL_ID 1238; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4995; ORIGINAL_PRECURSOR_SCAN_NO 4994 CONFIDENCE standard compound; INTERNAL_ID 1238; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4973; ORIGINAL_PRECURSOR_SCAN_NO 4969 Phthalic acid mono-2-ethylhexyl ester (MEHP) is a major bioactive metabolite of diethylhexyl phthalate (DEHP), which inhibits the 17, 20 lyase activity of CYP17[1]. Phthalic acid mono-2-ethylhexyl ester (MEHP) is a major bioactive metabolite of diethylhexyl phthalate (DEHP), which inhibits the 17, 20 lyase activity of CYP17[1].

   

Daminozide

3-(N,N-dimethylhydrazinecarbonyl)propanoic acid

C6H12N2O3 (160.0848)


D006133 - Growth Substances > D010937 - Plant Growth Regulators CONFIDENCE standard compound; INTERNAL_ID 2629 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals KEIO_ID D173 Daminozide, a plant growth regulator, is a selective inhibitor of the human KDM2/7 histone demethylases, with IC50s of 0.55, 1.5 and 2.1 μM for PHF8, KDM2A, and KIAA1718, respectively. Daminozide has >100-fold selectivity for KDM2/7 subfamily versus other demethylase subfamily members tested[1][2].

   

Salinomycin

AKOS032949878

C42H70O11 (750.4918)


D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C254 - Anti-Infective Agent > C258 - Antibiotic Same as: D08502

   

Docetaxel

Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, (2aR,4S,4aR,6R,9S,11S,12S,12aS,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,4a,6,11-tetrahydroxy-8,12a,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR)-, hydrate (1:3)

C43H53NO14 (807.3466)


Docetaxel (sold under the brand name Taxotere) is a clinically well-established anti-mitotic chemotherapy medication (that is, it interferes with cell division). It is used mainly for the treatment of breast, ovarian, prostate, and non-small cell lung cancer. Docetaxel binds to microtubules reversibly with high affinity and has a maximum stoichiometry of 1 mole docetaxel per mole tubulin in microtubules. Docetaxel has been FDA-approved to treat patients who have locally advanced, or metastatic breast, or non-small-cell lung cancer who have undergone anthracycline-based chemotherapy and failed to stop cancer progression or relapsed. Docetaxel has a European approval for use in hormone-refractory prostate cancer. Docetaxel is a chemotherapeutic agent and is a cytotoxic compound. It is effectively a biologically damaging drug. As with all chemotherapy, adverse effects are common and many varying side-effects have been documented. Because docetaxel is a cell-cycle specific agent, it is cytotoxic to all dividing cells in the body. This includes tumour cells as well as hair follicles, bone marrow, and other germ cells. For this reason, common chemotherapy side effects such as alopecia occur (this can sometimes be permanent). The drug company Sanofi Aventis claims that they do not routinely keep this data. A survey being conducted in northwest France aims to establish exactly how many patients are being disfigured in this way. Independent studies show it could be as high as 6.3\\\% which puts this ASE in the common and frequent classification. Docetaxel is mainly metabolized in the liver by the cytochrome P450 CYP3A4 and CYP3A5 subfamilies of isoenzymes. Metabolism is principally oxidative and at the tert-butylpropionate side chain, resulting first in an alcohol docetaxel (M2), which is then cyclized to three further metabolites (M1, M3, and M4). M1 and M3 are two diastereomeric hydroxyoxazolidinones and M4 is an oxazolidinedione. Phase II trials of 577 patients showed that docetaxel clearance is related to body surface area and plasma levels of hepatic enzyme alpha-1-acid glycoprotein. Docetaxel is of the chemotherapy drug class taxane and is a semi-synthetic analogue of paclitaxel (Taxol), an extract from the bark of the rare Pacific yew tree Taxus brevifolia. Due to the scarcity of paclitaxel, extensive research was carried out which lead to the formulation of docetaxel, an esterified product of 10-deacetylbaccatin III. It was extracted from the renewable and readily available European yew tree. Drug interactions may be the result of altered pharmacokinetics or pharmacodynamics due to one of the drugs involved. Cisplatin, dexamethasone, doxorubicin, etoposide, and vinblastine are all potentially co-administered with docetaxel and did not modify docetaxel plasma binding in phase II studies. Cisplatin is known to have a complex interaction with some CYPs and has, in some events, been shown to reduce docetaxel clearance by up to 25\\\%. Anticonvulsants induce some metabolic pathways relevant to docetaxel. CYP450 and CYP3A show increased expression in response to the use of anticonvulsants and the metabolism of docetaxel metabolite M4 is processed by these CYPs. A corresponding increase in clearance of M4 by 25\\\% is observed in patients taking phenytoin and phenobarbital, common anticonvulsants. STAMPEDE is a UK-based six-arm, five-stage, open-label randomized controlled trial involving more than 3000 men. Arms C and E of this trial involve administering docetaxel to men starting long-term hormone therapy for the first time. This could be newly diagnosed metastatic, non-metastatic, or high-risk, previously-treated prostate cancer. The trial tests the value of the drug earlier in the treatment pathway instead of waiting until it has become androgen-independent. Docetaxel anhydrous is a tetracyclic diterpenoid that is paclitaxel with the N-benzyloxycarbonyl group replaced by N-tert-butoxycarbonyl, and the acetoxy group at position 10 replaced by a hydroxy group. It has a role as an antineoplastic agent, a photosensitizing agent and an antimalarial. It is a tetracyclic diterpenoid and a secondary alpha-hydroxy ketone. It derives from a hydride of a taxane. Docetaxel is a clinically well established anti-mitotic chemotherapy medication used mainly for the treatment of breast, ovarian, and non-small cell lung cancer. Docetaxel reversibly binds to tubulin with high affinity in a 1:1 stoichiometric ratio Docetaxel anhydrous is a Microtubule Inhibitor. The physiologic effect of docetaxel anhydrous is by means of Microtubule Inhibition. Docetaxel is an antineoplastic agent that has a unique mechanism of action as an inhibitor of cellular mitosis and that currently plays a central role in the therapy of many solid tumors including breast and lung cancer. Docetaxel therapy is frequently associated with serum enzyme elevations which are usually transient and mild, but more importantly has been linked to rapid onset, severe hypersensitivity reactions that can be associated with acute hepatic necrosis, liver failure and death. Docetaxel is a natural product found in Penicillium ubiquetum with data available. Docetaxel is a semi-synthetic, second-generation taxane derived from a compound found in the European yew tree, Taxus baccata. Docetaxel displays potent and broad antineoplastic properties; it binds to and stabilizes tubulin, thereby inhibiting microtubule disassembly which results in cell- cycle arrest at the G2/M phase and cell death. This agent also inhibits pro-angiogenic factors such as vascular endothelial growth factor (VEGF) and displays immunomodulatory and pro-inflammatory properties by inducing various mediators of the inflammatory response. Docetaxel has been studied for use as a radiation-sensitizing agent. (NCI04) Docetaxel Anhydrous is the anhydrous form of docetaxel, a semisynthetic side-chain analogue of paclitaxel with antineoplastic property. Docetaxel binds specifically to the beta-tubulin subunit of microtubules and thereby antagonizes the disassembly of the microtubule proteins. This results in the persistence of aberrant microtubule structures and results in cell-cycle arrest and subsequent cell death. Docetaxel is a clinically well established anti-mitotic chemotherapy medication used mainly for the treatment of breast, ovarian, and non-small cell lung cancer. Docetaxel binds to microtubules reversibly with high affinity and has a maximum stoichiometry of one mole docetaxel per mole tubulin in microtubules. A semisynthetic analog of PACLITAXEL used in the treatment of locally advanced or metastatic BREAST NEOPLASMS and NON-SMALL CELL LUNG CANCER. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01C - Plant alkaloids and other natural products > L01CD - Taxanes C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C273 - Antimitotic Agent D050258 - Mitosis Modulators > D050256 - Antimitotic Agents > D050257 - Tubulin Modulators D000970 - Antineoplastic Agents > D050256 - Antimitotic Agents Same as: D07866 Docetaxel (RP-56976) is a microtubule?depolymerization inhibitor, with an IC50 of 0.2 μM. Docetaxel attenuates the effects of?bcl-2 and bcl-xL gene expression. Docetaxel arrests the cell cycle at G2/M and leads to cell apoptosis. Docetaxel has anti-cancer activity[1][3].

   

Nalmefene

NALMEFENE-HCl

C21H25NO3 (339.1834)


N - Nervous system > N07 - Other nervous system drugs > N07B - Drugs used in addictive disorders > N07BB - Drugs used in alcohol dependence D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D009292 - Narcotic Antagonists C78272 - Agent Affecting Nervous System > C681 - Opiate Antagonist

   

Promazine

N-Dimethylamino-1-methylethyl thiodiphenylamine

C17H20N2S (284.1347)


Promazine is only found in individuals that have used or taken this drug. It is a phenothiazine with actions similar to chlorpromazine but with less antipsychotic activity. It is primarily used in short-term treatment of disturbed behavior and as an antiemetic. [PubChem]Promazine is an antagonist at types 1, 2, and 4 dopamine receptors, 5-HT receptor types 2A and 2C, muscarinic receptors 1 through 5, alpha(1)-receptors, and histamine H1-receptors. Promazines antipsychotic effect is due to antagonism at dopamine and serotonin type 2 receptors, with greater activity at serotonin 5-HT2 receptors than at dopamine type-2 receptors. This may explain the lack of extrapyramidal effects. Promazine does not appear to block dopamine within the tubero-infundibular tract, explaining the lower incidence of hyperprolactinemia than with typical antipsychotic agents or risperidone. Antagonism at muscarinic receptors, H1-receptors, and alpha(1)-receptors also occurs with promazine. N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AA - Phenothiazines with aliphatic side-chain D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists C78272 - Agent Affecting Nervous System > C267 - Antiemetic Agent > C740 - Phenothiazine D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent D005765 - Gastrointestinal Agents > D000932 - Antiemetics

   

Octadecanamide

octadecanamide

C18H37NO (283.2875)


Octadecanamide is a fatty amide of stearic acid. It has a role as a metabolite. It is functionally related to an octadecanoic acid. Stearamide. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=124-26-5 (retrieved 2024-07-12) (CAS RN: 124-26-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Stearamide is a primary fatty acid amide. Stearamide displays cytotoxic and ichthytoxic activity[1].

   

Fumitremorgin C

(1S,12S,15S)-7-methoxy-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraene-14,20-dione

C22H25N3O3 (379.1896)


Fumitremorgin C is produced by Aspergillus fumigatus and Neosartorya fischeri. Production by Aspergillus fumigatus and Neosartorya fischeri Fumitremorgin C. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=118974-02-0 (retrieved 2024-08-26) (CAS RN: 118974-02-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

   

Methylpyrrolidone

1-METHYL-2-PYRROLIDINONE

C5H9NO (99.0684)


D009676 - Noxae > D013723 - Teratogens CONFIDENCE standard compound; INTERNAL_ID 2778 CONFIDENCE standard compound; INTERNAL_ID 8697 KEIO_ID M024

   

N2-acetyllysine

6-Amino-2-[(1-hydroxyethylidene)amino]hexanoate

C8H16N2O3 (188.1161)


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.

   

Methionine sulfoximine

Butanoic acid, 2-amino-4-(S-methylsulfonimidoyl)- (9ci)

C5H12N2O3S (180.0569)


Methionine sulfoximine is found in flours treated with NCl3 as a produced of NCl3 action on wheat protein

   

Valproic acid

Valproic acid, sodium salt (2:1)

C8H16O2 (144.115)


Valproic acid (VPA) is considered to be a drug of first choice and one of the most frequently-prescribed antiepileptic drugs worldwide for the therapy of generalized and focal epilepsies, including special epileptic. It is a broad-spectrum antiepileptic drug and is usually well tolerated. Rarely, serious complications may occur in some patients, including hemorrhagic pancreatitis, coagulopathies, bone marrow suppression, VPA-induced hepatotoxicity and encephalopathy, but there is still a lack of knowledge about the incidence and occurrence of these special side effects. VPA has been approved for stabilization of manic episodes in patients with bipolar disorder. It is also used to treat migraine headaches and schizophrenia. As the use of VPA increases, the number of both accidental and intentional exposures increases. This is paralleled by more reports of VPA-induced toxicity. VPA is relatively contraindicated in pregnancy due to its teratogenicity. It is a known folate antagonist, which can cause neural tube defects. Thus, folic acid supplements may alleviate teratogenic problems. Women who become pregnant whilst taking valproate should be counselled as to its risks. VPA is an inhibitor of the enzyme histone deacetylase 1 (HDAC1). HDAC1 is needed for HIV to remain in infected cells. Patients treated with valproic acid in addition to highly active antiretroviral therapy (HAART) showed a median 75\\% reduction in latent HIV infection. VPA is believed to affect the function of the neurotransmitter GABA (as a GABA transaminase inhibitor) in the human brain. Valproic Acid dissociates to the valproate ion in the gastrointestinal tract. (PMID: 18201150, 17496767) [HMDB] Valproic acid (VPA) is considered to be a drug of first choice and one of the most frequently-prescribed antiepileptic drugs worldwide for the therapy of generalized and focal epilepsies, including special epileptic. It is a broad-spectrum antiepileptic drug and is usually well tolerated. Rarely, serious complications may occur in some patients, including hemorrhagic pancreatitis, coagulopathies, bone marrow suppression, VPA-induced hepatotoxicity and encephalopathy, but there is still a lack of knowledge about the incidence and occurrence of these special side effects. VPA has been approved for stabilization of manic episodes in patients with bipolar disorder. It is also used to treat migraine headaches and schizophrenia. As the use of VPA increases, the number of both accidental and intentional exposures increases. This is paralleled by more reports of VPA-induced toxicity. VPA is relatively contraindicated in pregnancy due to its teratogenicity. It is a known folate antagonist, which can cause neural tube defects. Thus, folic acid supplements may alleviate teratogenic problems. Women who become pregnant whilst taking valproate should be counselled as to its risks. VPA is an inhibitor of the enzyme histone deacetylase 1 (HDAC1). HDAC1 is needed for HIV to remain in infected cells. Patients treated with valproic acid in addition to highly active antiretroviral therapy (HAART) showed a median 75\\% reduction in latent HIV infection. VPA is believed to affect the function of the neurotransmitter GABA (as a GABA transaminase inhibitor) in the human brain. Valproic Acid dissociates to the valproate ion in the gastrointestinal tract. (PMID: 18201150, 17496767). D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D018692 - Antimanic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AG - Fatty acid derivatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D018377 - Neurotransmitter Agents > D018682 - GABA Agents D004791 - Enzyme Inhibitors

   

Betonicine

(2S-trans)-2-Carboxylato-4-hydroxy-1,1-dimethylpyrrolidinium

C7H13NO3 (159.0895)


Betonicine (4-hydroxy-L-prolinebetaine) and its cis isomer, turicine, are naturally occurring substituted pyrrolidines. It is not naturally produced by humans and can only be obtained through consumption of certain plant products. Betonicine was used as an analgesic 1000 years ago and is still available commercially from herbalists today. Betonicine has been isolated from Achillea millefolium L. (common yarrow) and probably from A. atrata L. (black yarrow); it is an alkaloid. Betonicine has been identified as a metabolically inert cell protectant that protects plants against extremes in osmolarity and growth temperatures. Betonicine is found in the fruit juices of yellow orange, blood orange, lemon, mandarin and bitter orange (PMID: 21838291) KEIO_ID B090

   

delta-Tocotrienol

(2R)-2,8-Dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol

C27H40O2 (396.3028)


delta-Tocotrienol, also known as 8-methyltocotrienol, belongs to the class of organic compounds known as tocotrienols. These are vitamin E derivatives containing an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain attached to the carbon C6 atom of a benzopyran ring system. They differ from tocopherols that contain a saturated trimethyltridecyl chain. Thus, delta-tocotrienol is considered to be a quinone lipid molecule. delta-Tocotrienol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. delta-Tocotrienol is found in American cranberry and palm oil. It is a nutriceutical with anticancer properties and a positive influence on the blood lipid profile. Constituent of palm oil. Nutriceutical with anticancer props. and a positive influence on the blood lipid profile. d-Tocotrienol is found in many foods, some of which are fennel, caraway, coconut, and lichee. Acquisition and generation of the data is financially supported in part by CREST/JST.

   

3-Hydroxybenzo(a)pyrene

pentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1(18),2,4,6,8,10,12,14,16,19-decaen-13-ol

C20H12O (268.0888)


CONFIDENCE standard compound; INTERNAL_ID 45

   

Eudesmin

eudesmin;(1R,3aα,6aα)-1,4α-Bis(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan;(1R,3aα,6aα)-1α,4α-Bis(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan;(3aβ,6aβ)-3β,6β-Bis(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan;(+)-Pinoresinol dimethyl ether;(1S)-3aβ,4,6,6aβ-Tetrahydro-1β,4β-bis(3,4-dimethoxyphenyl)-1H,3H-furo[3,4-c]furan;Pinoresinol dimethyl ether;NSC 35476

C22H26O6 (386.1729)


(+)-Eudesmin is a lignan. (+)-Eudesmin is a natural product found in Pandanus utilis, Zanthoxylum fagara, and other organisms with data available. Origin: Plant Eudesmin ((-)-Eudesmin) impairs adipogenic differentiation via inhibition of S6K1 signaling pathway. Eudesmin possesses diverse therapeutic effects, including anti-tumor, anti-inflammatory, and anti-bacterial activities[1]. Eudesmin ((-)-Eudesmin) impairs adipogenic differentiation via inhibition of S6K1 signaling pathway. Eudesmin possesses diverse therapeutic effects, including anti-tumor, anti-inflammatory, and anti-bacterial activities[1]. Pinoresinol dimethyl ether ((+)-Eudesmin) is a non-phenolic furofuran lignan isolated from Magnolia biondii with neuritogenic activity. Pinoresinol dimethyl ether ((+)-Eudesmin) can induce neuritis outgrowth from PC12 cells by stimulating up-stream MAPK, PKC and PKA pathways[1][2]. Pinoresinol dimethyl ether ((+)-Eudesmin) is a non-phenolic furofuran lignan isolated from Magnolia biondii with neuritogenic activity. Pinoresinol dimethyl ether ((+)-Eudesmin) can induce neuritis outgrowth from PC12 cells by stimulating up-stream MAPK, PKC and PKA pathways[1][2].

   

N-Carbamoylsarcosine

[Carbamoyl(methyl)amino]acetic acid

C4H8N2O3 (132.0535)


N-Carbamoylsarcosine is an intermediate in arginine and proline metabolism. It is also involved in a metabolic pathway for the degradation of creatinine. In this pathway, creatinine is not hydrolyzed back to creatine. Instead, it is deaminated to N-methylhydantoin, releasing an amonia molecule, by the action of creatinine deaminase (also known as creatinine iminohydrolase). N-methylhydantoin is then hydrolyzed to N-carbamoylsarcosine, by the action of N-methylhydantoin amidohydrolase, at the expense of one ATP molecule. N-carbamoylsarcosine is deaminated further to sarcosine by N-carbamoylsarcosine amidohydrolase, releasing a second ammonia molecule. In the last step of this pathway, sarcosine is hydrolyzed to glycine and formaldehyde, by either sarcosine dehydrogenase or sarcosine oxidase. [HMDB] N-Carbamoylsarcosine is an intermediate in arginine and proline metabolism. It is also involved in a metabolic pathway for the degradation of creatinine. In this pathway, creatinine is not hydrolyzed back to creatine. Instead, it is deaminated to N-methylhydantoin, releasing an amonia molecule, by the action of creatinine deaminase (also known as creatinine iminohydrolase). N-methylhydantoin is then hydrolyzed to N-carbamoylsarcosine, by the action of N-methylhydantoin amidohydrolase, at the expense of one ATP molecule. N-carbamoylsarcosine is deaminated further to sarcosine by N-carbamoylsarcosine amidohydrolase, releasing a second ammonia molecule. In the last step of this pathway, sarcosine is hydrolyzed to glycine and formaldehyde, by either sarcosine dehydrogenase or sarcosine oxidase.

   

amsacrine

amsacrine

C21H19N3O3S (393.1147)


C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D007364 - Intercalating Agents L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents D000970 - Antineoplastic Agents

   

Nojirimycin

6-(hydroxymethyl)-2,3,4,5-Piperidinetetrol

C6H13NO5 (179.0794)


D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D004791 - Enzyme Inhibitors

   

azane;dichloroplatinum

trans-Dichlorodiamineplatinum(II)

H6Cl2N2Pt (298.9556)


L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01X - Other antineoplastic agents > L01XA - Platinum compounds D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D003432 - Cross-Linking Reagents

   

Lomustine

1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea

C9H16ClN3O2 (233.0931)


Lomustine is only found in individuals that have used or taken this drug. It is an alkylating agent of value against both hematologic malignancies and solid tumors. [PubChem]Lomustine is a highly lipophilic nitrosourea compound which undergoes hydrolysis in vivo to form reactive metabolites. These metabolites cause alkylation and cross-linking of DNA (at the O6 position of guanine-containing bases) and RNA, thus inducing cytotoxicity. Other biologic effects include inhibition of DNA synthesis and some cell cycle phase specificity. Nitrosureas generally lack cross-resistance with other alkylating agents. As lomustine is a nitrosurea, it may also inhibit several key processes such as carbamoylation and modification of cellular proteins. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AD - Nitrosoureas C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D009676 - Noxae > D000477 - Alkylating Agents D000970 - Antineoplastic Agents

   

Tranylcypromine

(1R,2S)-rel-2-phenyl-cyclopropanamine, monohydrochloride

C9H11N (133.0891)


A propylamine formed from the cyclization of the side chain of amphetamine. This monoamine oxidase inhibitor is effective in the treatment of major depression, dysthymic disorder, and atypical depression. It also is useful in panic and phobic disorders. (From AMA Drug Evaluations Annual, 1994, p311) N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AF - Monoamine oxidase inhibitors, non-selective D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors

   

Elatine

Aconitane-4-methanol, 20-ethyl-7,8-(methylenebis(oxy))-, 1,6,14,16-tetramethoxy-2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate(ester), (1-alpha,6-beta,14-alpha,16-beta)-

C38H50N2O10 (694.3465)


A diterpene alkaloid isolated from Delphinium shawurense.

   

Morusin

4H,8H-BENZO(1,2-B:3,4-B)DIPYRAN-4-ONE, 2-(2,4-DIHYDROXYPHENYL)-5-HYDROXY-8,8-DIMETHYL-3-(3-METHYL-2-BUTEN-1-YL)-

C25H24O6 (420.1573)


Morusin is an extended flavonoid that is flavone substituted by hydroxy groups at positions 5, 2 and 4, a prenyl group at position 3 and a 2,2-dimethyl pyran group across positions 7 and 8. It has a role as a plant metabolite and an antineoplastic agent. It is a trihydroxyflavone and an extended flavonoid. Morusin is a natural product found in Morus alba var. multicaulis, Broussonetia papyrifera, and other organisms with data available. An extended flavonoid that is flavone substituted by hydroxy groups at positions 5, 2 and 4, a prenyl group at position 3 and a 2,2-dimethyl pyran group across positions 7 and 8. Morusin is found in fruits. Morusin is a constituent of the root bark of Morus alba (mulberry) and other Morus species Constituent of the root bark of Morus alba (mulberry) and other Morus subspecies Morusin is found in fruits. Morusin is a prenylated flavonoid isolated from Morus alba Linn. with various biological activities, such as antitumor, antioxidant, and anti-bacteria property. Morusin could inhibit NF-κB and STAT3 activity. Morusin is a prenylated flavonoid isolated from Morus alba Linn. with various biological activities, such as antitumor, antioxidant, and anti-bacteria property. Morusin could inhibit NF-κB and STAT3 activity.

   

Betavulgarin

7-(2-hydroxyphenyl)-9-methoxy-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one

C17H12O6 (312.0634)


Betavulgarin, also known as 2-hydroxy-5-methoxy-6,7-methylenedioxyisoflavone, is a member of the class of compounds known as isoflavones. Isoflavones are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, betavulgarin is considered to be a flavonoid lipid molecule. Betavulgarin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Betavulgarin can be found in chickpea, common beet, and red beetroot, which makes betavulgarin a potential biomarker for the consumption of these food products.

   

Cyclopamine

Spiro[9H-benzo[a]fluorene-9,2(3H)-furo[3,2-b]pyridin]-3-ol, 1,2,3,3a,4,4,5,6,6,6a,6b,7,7,7a,8,11,11a,11b-octadecahydro-3,6,10,11b-tetramethyl-, (2R,3S,3R,3aS,6S,6aS,6bS,7aR,11aS,11bR)- (9CI)

C27H41NO2 (411.3137)


Cyclopamine is a member of piperidines. It has a role as a glioma-associated oncogene inhibitor. Cyclopamine is a natural product found in Veratrum grandiflorum, Veratrum dahuricum, and Veratrum californicum with data available. Cyclopamine is a naturally occurring chemical that belongs to the group of steroidal jerveratrum alkaloids. It is a teratogen isolated from the corn lily (Veratrum californicum) that causes usually fatal birth defects. It can prevent the fetal brain from dividing into two lobes (holoprosencephaly) and cause the development of a single eye (cyclopia). It does so by inhibiting the hedgehog signaling pathway (Hh). Cyclopamine is useful in studying the role of Hh in normal development, and as a potential treatment for certain cancers in which Hh is overexpressed. D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents > D014704 - Veratrum Alkaloids CONFIDENCE standard compound; INTERNAL_ID 654; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7995; ORIGINAL_PRECURSOR_SCAN_NO 7993 CONFIDENCE standard compound; INTERNAL_ID 654; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8002; ORIGINAL_PRECURSOR_SCAN_NO 8001 CONFIDENCE standard compound; INTERNAL_ID 654; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8041; ORIGINAL_PRECURSOR_SCAN_NO 8038 CONFIDENCE standard compound; INTERNAL_ID 654; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8047; ORIGINAL_PRECURSOR_SCAN_NO 8046 CONFIDENCE standard compound; INTERNAL_ID 654; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8048; ORIGINAL_PRECURSOR_SCAN_NO 8045 CONFIDENCE standard compound; INTERNAL_ID 654; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7958; ORIGINAL_PRECURSOR_SCAN_NO 7956 Data obtained from a cyclopamine standard purchased from Logan Natural Products, Logan, Utah USA. Cyclopamine is a Hedgehog (Hh) pathway antagonist with an IC50 of 46 nM in the Hh cell assay. Cyclopamine is also a selective Smo inhibitor. Cyclopamine is a Hedgehog (Hh) pathway antagonist with an IC50 of 46 nM in the Hh cell assay. Cyclopamine is also a selective Smo inhibitor.

   

Solamargine

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

C45H73NO15 (867.498)


Solamargine is an azaspiro compound, a steroid and an oxaspiro compound. Solamargine has been used in trials studying the treatment of Actinic Keratosis. Solamargine is a natural product found in Solanum pittosporifolium, Solanum americanum, and other organisms with data available. Solamargine, a derivative from the steroidal solasodine in Solanum species, exhibits anticancer activities in numerous types of cancer. Solamargine induces non-selective cytotoxicity and P-glycoprotein inhibition. Solamargine significantly inhibits migration and invasion of HepG2 cells by down-regulating MMP-2 and MMP-9 expression and activity[1][2]. Solamargine, a derivative from the steroidal solasodine in Solanum species, exhibits anticancer activities in numerous types of cancer. Solamargine induces non-selective cytotoxicity and P-glycoprotein inhibition. Solamargine significantly inhibits migration and invasion of HepG2 cells by down-regulating MMP-2 and MMP-9 expression and activity[1][2].

   

Bisbenzimide

2-(4-ethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazole

C27H28N6O (452.2324)


D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents D020011 - Protective Agents > D011837 - Radiation-Protective Agents D004396 - Coloring Agents > D005456 - Fluorescent Dyes D011838 - Radiation-Sensitizing Agents Bisbenzimide. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=23491-52-3 (retrieved 2024-08-14) (CAS RN: 23491-52-3). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

   

Dexniguldipine

3-((4,4-Diphenyl-1-piperidinyl)propyl)-5-methyl-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate hydrochloride

C36H39N3O6 (609.2839)


D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators D000970 - Antineoplastic Agents

   

C-1027

C-1027 Chromophore; C-1027

C43H42ClN3O13 (843.2406)


An enediyne antibiotic that has formula C43H42ClN3O13. It is a natural product found in Streptomyces globisporus and exhibits antimicrobial and antineoplastic properties. A natural product found in Streptomyces globisporus and Streptomyces globisporus. D000970 - Antineoplastic Agents

   

Pifithrin-Beta

2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole

C16H16N2S (268.1034)


   

Pronetalol

1-(naphthalen-2-yl)-2-[(propan-2-yl)amino]ethan-1-ol

C15H19NO (229.1467)


C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist Pronethalol ((±)-Pronethalo) is a non-selective β-adrenergic antagonist. Pronethalol is a potent inhibitor of Sox2 expression. Pronethalol protects against and to reverse Digitalis-induced ventricular arrhythmias and limits the cerebral arteriovenous malformation (AVMs)[1][2].

   

Plicamycin

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

C52H76O24 (1084.4726)


Plicamycin is only found in individuals that have used or taken this drug. It is an antineoplastic antibiotic produced by Streptomyces plicatus. It has been used in the treatment of testicular cancer, Pagets disease of bone, and, rarely, the management of hypercalcemia. The manufacturer discontinued plicamycin in 2000. Plicamycin is presumed to inhibit cellular and enzymic RNA synthesis by forming a complex with DNA. Plicamycin may also lower calcium serum levels by inhibiting the effect of parathyroid hormone upon osteoclasts or by blocking the hypercalcemic action of pharmacologic doses of vitamin D. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01D - Cytotoxic antibiotics and related substances C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents C78281 - Agent Affecting Musculoskeletal System > C67439 - Bone Resorption Inhibitor D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors D004396 - Coloring Agents > D005456 - Fluorescent Dyes D000077264 - Calcium-Regulating Hormones and Agents D000970 - Antineoplastic Agents Same as: D00468

   

Tetrachlorobisphenol A

2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol

C15H12Cl4O2 (363.9591)


CONFIDENCE standard compound; INTERNAL_ID 547; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5355; ORIGINAL_PRECURSOR_SCAN_NO 5350 CONFIDENCE standard compound; INTERNAL_ID 547; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5349; ORIGINAL_PRECURSOR_SCAN_NO 5347 CONFIDENCE standard compound; INTERNAL_ID 547; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5353; ORIGINAL_PRECURSOR_SCAN_NO 5351 CONFIDENCE standard compound; INTERNAL_ID 547; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5359; ORIGINAL_PRECURSOR_SCAN_NO 5357 CONFIDENCE standard compound; INTERNAL_ID 547; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5328; ORIGINAL_PRECURSOR_SCAN_NO 5327

   

Alizarin

1,2-dihydroxyanthracene-9,10-dione

C14H8O4 (240.0423)


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

   

Daminozide

2,2-Dimethylhydrazid kyseliny jantarove [Czech]

C6H12N2O3 (160.0848)


Succinic acid 2,2-dimethylhydrazide appears as odorless white crystals or powder. (NTP, 1992) Daminozide is a straight-chain fatty acid. Daminozide — also known as Alar, Kylar, B-NINE, DMASA, SADH, or B 995 — is a plant growth regulator, a chemical sprayed on fruit to regulate their growth, make their harvest easier, and keep apples from falling off the trees before they are ripe. This makes sure they are red and firm for storage. Alar was first approved for use in the U.S. in 1963, it was primarily used on apples until 1989 when it was voluntarily withdrawn by the manufacturer after the U.S. Environmental Protection Agency proposed banning it based on unacceptably high cancer risks to consumers. D006133 - Growth Substances > D010937 - Plant Growth Regulators D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals Daminozide, a plant growth regulator, is a selective inhibitor of the human KDM2/7 histone demethylases, with IC50s of 0.55, 1.5 and 2.1 μM for PHF8, KDM2A, and KIAA1718, respectively. Daminozide has >100-fold selectivity for KDM2/7 subfamily versus other demethylase subfamily members tested[1][2].

   

4-Hydroxystachydrine

(2R)-4-Hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid

C7H13NO3 (159.0895)


4-hydroxystachydrine is a biomarker of citrus consumption found in urine.

   

Amsacrine

N-{4-[(acridin-9-yl)amino]-3-methoxyphenyl}methanesulfonamide

C21H19N3O3S (393.1147)


Aminoacridine derivative that is a potent intercalating antineoplastic agent. It is effective in the treatment of acute leukemias and malignant lymphomas, but has poor activity in the treatment of solid tumors. It is frequently used in combination with other antineoplastic agents in chemotherapy protocols. It produces consistent but acceptable myelosuppression and cardiotoxic effects. [PubChem] C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D007364 - Intercalating Agents L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents D000970 - Antineoplastic Agents

   

Indoleacrylic acid

(2E)-3-(1H-indol-3-yl)prop-2-enoic acid

C11H9NO2 (187.0633)


Indoleacrylic acid (CAS: 1204-06-4), also known as indoleacrylate, IA, and IAcrA, is a member of the class of compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Indoleacrylic acid is practically insoluble (in water) and a weak acidic compound (based on its pKa). Within the cell, indoleacrylic acid is primarily located in the membrane (predicted from logP). Indoleacrylic acid is best known as a plant growth hormone (a natural auxin), whereas its biological role in animals is still unknown. A two-stage production of this compound is likely: intestinal microorganisms catabolize tryptophan to indole derivatives which are then absorbed and converted into indoleacrylic acid and its glycine conjugate, indolylacryloylglycine (IAcrGly). Indolylacryloylglycine excretion in urine is especially pronounced in some myopathies, namely in boys with Duchenne muscular dystrophy (PMID: 10707769). It has been recently found that indoleacrylic acid promotes intestinal epithelial barrier function and mitigates inflammatory responses. Stimulating indoleacrylic acid production could promote anti-inflammatory responses and have therapeutic benefits (PMID: 28704649). Urinary Indole-3-acrylate is produced by Clostridium sporogenes (PMID: 29168502). Indoleacrylic acid is also a metabolite of Peptostreptococcus (PMID: 28704649, 29168502). trans-3-Indoleacrylic acid is an endogenous metabolite.

   

9,13-cis-Retinoic acid

(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

C20H28O2 (300.2089)


9,13-cis-Retinoic acid belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof. Retinoids (vitamin A and its analogs) are essential dietary substances that are needed by mammals for reproduction, normal embryogenesis, growth, vision, and maintaining normal cellular differentiation and the integrity of the immune system. Within cells, retinoids regulate gene transcription acting through ligand-dependent transcription factors, the retinoic acid receptors (RARs), and the retinoid X receptors (RXRs). Tretinoin, also known as all-trans-retinoic acid (ATRA), is a naturally occurring derivative of vitamin A (retinol). Retinoids such as tretinoin are important regulators of cell reproduction, proliferation, and differentiation and are used to treat acne and photodamaged skin and to manage keratinization disorders such as ichthyosis and keratosis follicularis. Tretinoin also represents the class of anticancer drugs called differentiating agents and is used in the treatment of acute promyelocytic leukemia (APL). [HMDB] L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01X - Other antineoplastic agents > L01XF - Retinoids for cancer treatment D - Dermatologicals > D10 - Anti-acne preparations > D10A - Anti-acne preparations for topical use > D10AD - Retinoids for topical use in acne C274 - Antineoplastic Agent > C2122 - Cell Differentiating Agent > C1934 - Differentiation Inducer C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C804 - Retinoic Acid Agent C308 - Immunotherapeutic Agent > C129820 - Antineoplastic Immunomodulating Agent D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids D003879 - Dermatologic Agents > D007641 - Keratolytic Agents D000970 - Antineoplastic Agents Retinoic acid is a metabolite of vitamin A that plays important roles in cell growth, differentiation, and organogenesis. Retinoic acid is a natural agonist of RAR nuclear receptors, with IC50s of 14 nM for RARα/β/γ. Retinoic acid bind to PPARβ/δ with Kd of 17 nM. Retinoic acid acts as an inhibitor of transcription factor Nrf2 through activation of retinoic acid receptor alpha. Retinoic acid is a metabolite of vitamin A that plays important roles in cell growth, differentiation, and organogenesis. Retinoic acid is a natural agonist of RAR nuclear receptors, with IC50s of 14 nM for RARα/β/γ. Retinoic acid bind to PPARβ/δ with Kd of 17 nM. Retinoic acid acts as an inhibitor of transcription factor Nrf2 through activation of retinoic acid receptor alpha. Retinoic acid is a metabolite of vitamin A that plays important roles in cell growth, differentiation, and organogenesis. Retinoic acid is a natural agonist of RAR nuclear receptors, with IC50s of 14 nM for RARα/β/γ. Retinoic acid bind to PPARβ/δ with Kd of 17 nM. Retinoic acid acts as an inhibitor of transcription factor Nrf2 through activation of retinoic acid receptor alpha.

   

trans-2-Phenylcyclopropylamine

GlaxoSmithKline brand OF tranylcypromine sulfate

C9H11N (133.0891)


N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AF - Monoamine oxidase inhibitors, non-selective D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors

   

Proscillaridin

5-{11-hydroxy-2,15-dimethyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2H-pyran-2-one

C30H42O8 (530.288)


D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002018 - Bufanolides D002317 - Cardiovascular Agents D004791 - Enzyme Inhibitors

   

(E)-Butylidene phthalide

(3Z)-3-butylidene-1,3-dihydro-2-benzofuran-1-one

C12H12O2 (188.0837)


(e)-butylidene phthalide, also known as 3-butylidene-1(3h)-isobenzofuranone, is a member of the class of compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position (e)-butylidene phthalide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (e)-butylidene phthalide can be found in wild celery, which makes (e)-butylidene phthalide a potential biomarker for the consumption of this food product. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1]. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1].

   

3-Indoleacrylic acid

Indole-3-acrylic acid

C11H9NO2 (187.0633)


trans-3-Indoleacrylic acid is an endogenous metabolite.

   

physcion

9,10-Anthracenedione, 1,8-dihydroxy-3-methoxy-6-methyl- (9CI)

C16H12O5 (284.0685)


Physcion, also known as emodin monomethyl ether or parienin, is a member of the class of compounds known as anthraquinones. Anthraquinones are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Physcion is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Physcion can be synthesized from 2-methylanthraquinone. Physcion can also be synthesized into torososide B and physcion 8-gentiobioside. Physcion can be found in common sage, garden rhubarb, and sorrel, which makes physcion a potential biomarker for the consumption of these food products. Physcion has also been shown to protect lichens against UV-B light, at high altitudes in Alpine regions. The UV-B light stimulates production of parietin and the parietin protects the lichens from damage. Lichens in arctic regions such as Svarlbard retain this capability though they do not encounter damaging levels of UV-B, a capability that could help protect the lichens in case of Ozone layer thinning .

   

Betavulgarin

7-(2-hydroxyphenyl)-9-methoxy-pyrano[2,3-f][1,3]benzodioxol-8-one

C17H12O6 (312.0634)


A hydroxyisoflavone that is isoflavone substituted by a hydroxy group at position 2, a methoxy group at position 5 and a methylenedioxy group across positions 6 and 7 respectively.

   

Morusin

2- (2,4-Dihydroxyphenyl) -5-hydroxy-8,8-dimethyl-3- (3-methyl-2-butenyl) -4H,8H-benzo [ 1,2-b:3,4-b ] dipyran-4-one

C25H24O6 (420.1573)


Morusin is a prenylated flavonoid isolated from Morus alba Linn. with various biological activities, such as antitumor, antioxidant, and anti-bacteria property. Morusin could inhibit NF-κB and STAT3 activity. Morusin is a prenylated flavonoid isolated from Morus alba Linn. with various biological activities, such as antitumor, antioxidant, and anti-bacteria property. Morusin could inhibit NF-κB and STAT3 activity.

   

3-Butylidene-1(3H)-isobenzofuranone

(3E)-3-butylidene-1,3-dihydro-2-benzofuran-1-one

C12H12O2 (188.0837)


(Z)-3-Butylidene-1(3H)-isobenzofuranone is found in herbs and spices. (Z)-3-Butylidene-1(3H)-isobenzofuranone is a constituent of Angelica glauca Flavouring ingredient. 3-Butylidene-1(3H)-isobenzofuranone is found in wild celery and lovage. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1]. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1].

   

Bicalutamide

(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide

C18H14F4N2O4S (430.061)


L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02B - Hormone antagonists and related agents > L02BB - Anti-androgens D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D000726 - Androgen Antagonists C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C146993 - Androgen Receptor Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C242 - Anti-Androgen COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000970 - Antineoplastic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 519; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4405; ORIGINAL_PRECURSOR_SCAN_NO 4401 CONFIDENCE standard compound; INTERNAL_ID 519; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4432; ORIGINAL_PRECURSOR_SCAN_NO 4429 CONFIDENCE standard compound; INTERNAL_ID 519; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4382; ORIGINAL_PRECURSOR_SCAN_NO 4377 CONFIDENCE standard compound; INTERNAL_ID 519; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4426; ORIGINAL_PRECURSOR_SCAN_NO 4422 CONFIDENCE standard compound; INTERNAL_ID 519; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4399; ORIGINAL_PRECURSOR_SCAN_NO 4398 CONFIDENCE standard compound; INTERNAL_ID 519; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4400; ORIGINAL_PRECURSOR_SCAN_NO 4397 CONFIDENCE standard compound; INTERNAL_ID 2349 CONFIDENCE standard compound; INTERNAL_ID 8615 CONFIDENCE standard compound; EAWAG_UCHEM_ID 2809

   

Doxycycline

Doxycycline

C22H24N2O8 (444.1533)


Tetracycline in which the 5beta-hydrogen is replaced by a hydroxy group, while the 6alpha-hydroxy group is replaced by hydrogen. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations > A01AB - Antiinfectives and antiseptics for local oral treatment J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01A - Tetracyclines > J01AA - Tetracyclines D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C784 - Protein Synthesis Inhibitor > C1595 - Tetracycline Antibiotic D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C254 - Anti-Infective Agent > C258 - Antibiotic Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; EAWAG_UCHEM_ID 3678

   

Valproate

VALPROIC ACID

C8H16O2 (144.115)


D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D018692 - Antimanic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AG - Fatty acid derivatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D018377 - Neurotransmitter Agents > D018682 - GABA Agents D004791 - Enzyme Inhibitors KEIO_ID V003

   

VALPROIC ACID

2-PROPYL-pentanoIC ACID

C8H16O2 (144.115)


D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D018692 - Antimanic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents A branched-chain saturated fatty acid that comprises of a propyl substituent on a pentanoic acid stem. N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AG - Fatty acid derivatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D018377 - Neurotransmitter Agents > D018682 - GABA Agents D004791 - Enzyme Inhibitors KEIO_ID V004

   

Tretinoin

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

C20H28O2 (300.2089)


L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01X - Other antineoplastic agents > L01XF - Retinoids for cancer treatment D - Dermatologicals > D10 - Anti-acne preparations > D10A - Anti-acne preparations for topical use > D10AD - Retinoids for topical use in acne C274 - Antineoplastic Agent > C2122 - Cell Differentiating Agent > C1934 - Differentiation Inducer C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C804 - Retinoic Acid Agent C308 - Immunotherapeutic Agent > C129820 - Antineoplastic Immunomodulating Agent D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids D003879 - Dermatologic Agents > D007641 - Keratolytic Agents D000970 - Antineoplastic Agents CONFIDENCE standard compound; INTERNAL_ID 135 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.574 Retinoic acid is a metabolite of vitamin A that plays important roles in cell growth, differentiation, and organogenesis. Retinoic acid is a natural agonist of RAR nuclear receptors, with IC50s of 14 nM for RARα/β/γ. Retinoic acid bind to PPARβ/δ with Kd of 17 nM. Retinoic acid acts as an inhibitor of transcription factor Nrf2 through activation of retinoic acid receptor alpha. Retinoic acid is a metabolite of vitamin A that plays important roles in cell growth, differentiation, and organogenesis. Retinoic acid is a natural agonist of RAR nuclear receptors, with IC50s of 14 nM for RARα/β/γ. Retinoic acid bind to PPARβ/δ with Kd of 17 nM. Retinoic acid acts as an inhibitor of transcription factor Nrf2 through activation of retinoic acid receptor alpha. Retinoic acid is a metabolite of vitamin A that plays important roles in cell growth, differentiation, and organogenesis. Retinoic acid is a natural agonist of RAR nuclear receptors, with IC50s of 14 nM for RARα/β/γ. Retinoic acid bind to PPARβ/δ with Kd of 17 nM. Retinoic acid acts as an inhibitor of transcription factor Nrf2 through activation of retinoic acid receptor alpha.

   

L-Methionine sulfoximine

L-Methionine-DL-sulfoximine

C5H12N2O3S (180.0569)


A methionine sulfoximine in which the amino group has S-stereochemistry.

   

5-Methylcytosine

2-Pyrimidinol, 4-amino-5-methyl- (9CI)

C5H7N3O (125.0589)


A pyrimidine that is a derivative of cytosine, having a methyl group at the 5-position. 5-Methylcytosine is a well-characterized DNA modification, and is also predominantly in abundant non-coding RNAs in both prokaryotes and eukaryotes. 5-Methylcytosine in mRNA is a new epitranscriptome marker inArabidopsis, and that regulation of this modification is an integral part of gene regulatory networks underlying plant development[1].

   

δ-Tocotrienol

NCGC00253541-03_C27H40O2_(2R)-2,8-Dimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-6-chromanol

C27H40O2 (396.3028)


A tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2 and 8 and a farnesyl chain at position 2.

   

Tamoxifen

Tamoxifen

C26H29NO (371.2249)


L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02B - Hormone antagonists and related agents > L02BA - Anti-estrogens D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D020847 - Estrogen Receptor Modulators D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1821 - Selective Estrogen Receptor Modulator C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor > C61074 - Serine/Threonine Kinase Inhibitor C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D050071 - Bone Density Conservation Agents D000970 - Antineoplastic Agents C1892 - Chemopreventive Agent CONFIDENCE standard compound; INTERNAL_ID 1073; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9057; ORIGINAL_PRECURSOR_SCAN_NO 9056 CONFIDENCE standard compound; INTERNAL_ID 1073; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9069; ORIGINAL_PRECURSOR_SCAN_NO 9068 CONFIDENCE standard compound; INTERNAL_ID 1073; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9071; ORIGINAL_PRECURSOR_SCAN_NO 9070 CONFIDENCE standard compound; INTERNAL_ID 1073; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9106; ORIGINAL_PRECURSOR_SCAN_NO 9105 CONFIDENCE standard compound; INTERNAL_ID 1073; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9127; ORIGINAL_PRECURSOR_SCAN_NO 9123 CONFIDENCE standard compound; INTERNAL_ID 1073; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9110; ORIGINAL_PRECURSOR_SCAN_NO 9109 CONFIDENCE standard compound; INTERNAL_ID 2715 CONFIDENCE standard compound; INTERNAL_ID 8612

   

FENOXYCARB

Pesticide3_Fenoxycarb_C17H19NO4_[2-(4-Phenoxyphenoxy)ethyl]carbamic acid ethyl ester

C17H19NO4 (301.1314)


C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

   

Alizarin

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

C14H8O4 (240.0423)


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

   

Plicamycin

mithramycin a

C52H76O24 (1084.4726)


L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01D - Cytotoxic antibiotics and related substances C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents C78281 - Agent Affecting Musculoskeletal System > C67439 - Bone Resorption Inhibitor D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors D004396 - Coloring Agents > D005456 - Fluorescent Dyes D000077264 - Calcium-Regulating Hormones and Agents D000970 - Antineoplastic Agents Same as: D00468

   

Fumitremorgin C

Fumitremorgin C

C22H25N3O3 (379.1896)


An organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi. A potent and specific inhibitor of the breast cancer resistance protein multidrug transporter.

   

FA 8:0

2-ethyl-2-methyl-pentanoic acid

C8H16O2 (144.115)


D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D018692 - Antimanic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AG - Fatty acid derivatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D018377 - Neurotransmitter Agents > D018682 - GABA Agents D004791 - Enzyme Inhibitors

   

Dexniguldipine

Dexniguldipine

C36H39N3O6 (609.2839)


D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators D000970 - Antineoplastic Agents C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker C1744 - Multidrug Resistance Modulator C93038 - Cation Channel Blocker

   

DL-Pyroglutamic acid

5-Oxopyrrolidine-2-carboxylic acid

C5H7NO3 (129.0426)


DL-Pyroglutamic acid (CAE) as an inactivator of hepatitis B surface, inactivates vaccinia virus, herpes simplex virus, and influenza virus except poliovirus. DL-Pyroglutamic acid is also a possible inhibitor of GABA transaminase, increases GABA amount with antiepileptic action[1][2]. DL-Pyroglutamic acid (CAE) as an inactivator of hepatitis B surface, inactivates vaccinia virus, herpes simplex virus, and influenza virus except poliovirus. DL-Pyroglutamic acid is also a possible inhibitor of GABA transaminase, increases GABA amount with antiepileptic action[1][2].

   

Azacitidine

Azacitidine

C8H12N4O5 (244.0808)


L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BC - Pyrimidine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite C471 - Enzyme Inhibitor > C2083 - DNA Methyltransferase Inhibitor C274 - Antineoplastic Agent > C132686 - Demethylating Agent D009676 - Noxae > D000963 - Antimetabolites D000970 - Antineoplastic Agents D004791 - Enzyme Inhibitors 5-Azacytidine (Azacitidine; 5-AzaC; Ladakamycin) is a nucleoside analogue of cytidine that specifically inhibits DNA methylation. 5-Azacytidine is incorporated into DNA to covalently trap DNA methyltransferases and contributes to reverse epigenetic changes[1][2]. 5-Azacytidine induces cell autophagy[4].

   

Tetrachlorobisphenol A

Phenol,4,4-(1-methylethylidene)bis[2,6-dichloro-

C15H12Cl4O2 (363.9591)


   

Amide C18

Stearic acid amide

C18H37NO (283.2875)


Stearamide is a primary fatty acid amide. Stearamide displays cytotoxic and ichthytoxic activity[1].

   

Ligusticum lactone

InChI=1/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8

C12H12O2 (188.0837)


(Z)-3-butylidenephthalide is a gamma-lactone that is phthalide substituted by a butylidene group at position 3. Isolated from Ligusticum porteri, it exhibits hypoglycemic activity. It has a role as a metabolite, a hypoglycemic agent and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of 2-benzofurans and a gamma-lactone. It is functionally related to a 2-benzofuran-1(3H)-one. Butylidenephthalide is a natural product found in Ligusticum striatum, Angelica sinensis, and other organisms with data available. A gamma-lactone that is phthalide substituted by a butylidene group at position 3. Isolated from Ligusticum porteri, it exhibits hypoglycemic activity. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1]. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1].

   

METOLCARB

METOLCARB

C9H11NO2 (165.079)


C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor

   

lomustine

lomustine

C9H16ClN3O2 (233.0931)


L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AD - Nitrosoureas C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D009676 - Noxae > D000477 - Alkylating Agents D000970 - Antineoplastic Agents

   

promazine

promazine

C17H20N2S (284.1347)


N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AA - Phenothiazines with aliphatic side-chain D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists C78272 - Agent Affecting Nervous System > C267 - Antiemetic Agent > C740 - Phenothiazine D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent D005765 - Gastrointestinal Agents > D000932 - Antiemetics

   

(1R)-2-phenylcyclopropan-1-amine

(1R)-2-phenylcyclopropan-1-amine

C9H11N (133.0891)


N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AF - Monoamine oxidase inhibitors, non-selective D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors

   

UNII:FU2EWB60RT

2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid

C16H22O4 (278.1518)


Phthalic acid mono-2-ethylhexyl ester (MEHP) is a major bioactive metabolite of diethylhexyl phthalate (DEHP), which inhibits the 17, 20 lyase activity of CYP17[1]. Phthalic acid mono-2-ethylhexyl ester (MEHP) is a major bioactive metabolite of diethylhexyl phthalate (DEHP), which inhibits the 17, 20 lyase activity of CYP17[1].

   

betonicine

trans-4-Hydroxy-L-proline betaine

C7H13NO3 (159.0895)


An amino-acid betaine that is trans-4-hydroxy-L-proline zwitterion in which both of the hydrogens attached to the nitrogen have been replaced by methyl groups.

   

2-Fluorobenzamide

N-Carbamoylsarcosine

C4H8N2O3 (132.0535)


   

Parnate

2-Phenyl cyclo propan-1-amine

C9H11N (133.0891)


N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AF - Monoamine oxidase inhibitors, non-selective D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors

   

Tetrachlorodian

Phenol,4,4-(1-methylethylidene)bis[2,6-dichloro-

C15H12Cl4O2 (363.9591)


   

Bisbenzimide

Hoechst 33342

C27H28N6O (452.2324)


D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents D020011 - Protective Agents > D011837 - Radiation-Protective Agents D004396 - Coloring Agents > D005456 - Fluorescent Dyes D011838 - Radiation-Sensitizing Agents

   

Octadecanamide

Stearic acid amide

C18H37NO (283.2875)


A fatty amide of stearic acid. Stearamide is a primary fatty acid amide. Stearamide displays cytotoxic and ichthytoxic activity[1].

   

Pronetalol

pronethalol

C15H19NO (229.1467)


C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist Pronethalol ((±)-Pronethalo) is a non-selective β-adrenergic antagonist. Pronethalol is a potent inhibitor of Sox2 expression. Pronethalol protects against and to reverse Digitalis-induced ventricular arrhythmias and limits the cerebral arteriovenous malformation (AVMs)[1][2].

   

3-Hydroxybenzo[a]pyrene

3-Hydroxybenzo[a]pyrene

C20H12O (268.0888)


   

2-Epi Docetaxel

2-Epi Docetaxel

C43H53NO14 (807.3466)


D050258 - Mitosis Modulators > D050256 - Antimitotic Agents > D050257 - Tubulin Modulators D000970 - Antineoplastic Agents > D050256 - Antimitotic Agents