Gene Association: CYP4B1
UniProt Search:
CYP4B1 (PROTEIN_CODING)
Function Description: cytochrome P450 family 4 subfamily B member 1
found 66 associated metabolites with current gene based on the text mining result from the pubmed database.
3-Methylindole
3-Methylindole, or skatole, belongs to the indole family and has a methyl substituent in position 3 of the indole ring. It occurs naturally in feces, beets, and coal tar, and has a strong fecal odor. Its name is derived from skato, the Greek word for dung. It exists as a white crystalline or fine powder solid, and it browns upon aging. 3-Methylindole is produced from tryptophan in the mammalian digestive tract where tryptophan is converted to indoleacetic acid, which decarboxylates to give the methylindole. These reactions are largely driven by the microbiota in the digestive tract. 3-Methylindole is soluble in alcohol and benzene and it gives violet color in potassium ferrocyanide (K4Fe(CN)6.3H2O) mixed with sulfuric acid (H2SO4). Skatole has a double ring system which displays aromaticity that comes from the lone pair electrons on the nitrogen. It is continuous (all atoms in the ring are sp2 hybridized), planar, and follows the 4n+2 rule because it has 10 pi electrons. In a 1994 report released by five top cigarette companies, skatole was listed as one of the 599 additives to cigarettes. This is because in low concentrations skatole has a flowery smell and is found in several flowers and essential oils, including those of orange blossoms, jasmine, and Ziziphus mauritiana. As a result, skatole/3-methylindole is used as a fragrance and fixative in many perfumes and as a general aroma compound for other applications. 3-Methylindole has been found to be a bacterial metabolite of members of the Clostridium (PMID: 18223109) and Lactobacillus (PMID: 16345702) families. Skatole functions as an insect attractant and is one of many compounds that are attractive to males of various species of orchid bees, which apparently gather the chemical to synthesize pheromones; it is commonly used as bait for these bees for study (PMID: 12647866). It is also known for being an attractant for the Tasmanian grass grub beetle (Aphodius tasmaniae). Skatole has also been shown to be an attractant to gravid mosquitoes in both field and laboratory conditions (PMID: 24242053). 3-methylindole, also known as skatol or 3-methyl-4,5-benzopyrrole, is a member of the class of compounds known as 3-methylindoles. 3-methylindoles are aromatic heterocyclic compounds that contain an indole moiety substituted at the 3-position with a methyl group. 3-methylindole is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 3-methylindole is a very strong, animal, and civet tasting compound found in common beet and red beetroot, which makes 3-methylindole a potential biomarker for the consumption of these food products. 3-methylindole can be found primarily in feces and saliva. Skatole or 3-methylindole is a mildly toxic white crystalline organic compound belonging to the indole family. It occurs naturally in feces (it is produced from tryptophan in the mammalian digestive tract) and coal tar and has a strong fecal odor. In low concentrations, it has a flowery smell and is found in several flowers and essential oils, including those of orange blossoms, jasmine, and Ziziphus mauritiana. It is used as a fragrance and fixative in many perfumes and as an aroma compound. Its name is derived from the Greek root skato- meaning "dung". Skatole was discovered in 1877 by the German physician Ludwig Brieger (1849–1919). Skatole is also used by U.S. military in its non-lethal weaponry; specifically, malodorants . Skatole. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=83-34-1 (retrieved 2024-07-02) (CAS RN: 83-34-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Skatole is produced by intestinal bacteria, regulates intestinal epithelial cellular functions through activating aryl hydrocarbon receptors and p38[1]. Skatole is produced by intestinal bacteria, regulates intestinal epithelial cellular functions through activating aryl hydrocarbon receptors and p38[1].
12-Hydroxydodecanoic acid
12-hydroxydodecanoic acid is the substrate of the human glutathione-dependent formaldehyde dehydrogenase (EC1.1.1.1). The enzyme that catalyzes the conversion of alcohols to aldehydes is a zinc-containing dimeric enzyme responsible for the oxidation of long-chain alcohols and omega-hydroxy fatty acids. (OMIM). The human glutathione-dependent formaldehyde dehydrogenase is unique among the structurally studied members of the alcohol dehydrogenase family in that it follows a random bi kinetic mechanism forming a binary complex, and a ternary complex with NAD+. (PMID 12196016). 12-hydroxydodecanoic acid is the substrate of the human glutathione-dependent formaldehyde dehydrogenase (EC1.1.1.1) . The enzyme that catalyzes the conversion of alcohols to aldehydes is a zinc-containing dimeric enzyme responsible for the oxidation of long-chain alcohols and omega-hydroxy fatty acids. (OMIM) 12-Hydroxydodecanoic acid is an endogenous metabolite.
4-Aminobiphenyl
4-Aminobiphenyl is an amine derivative of biphenyl. It is used to manufacture azo dyes. It is a known human carcinogen and so it has been largely replaced by less toxic compounds. It is similar to benzidine. [HMDB] 4-Aminobiphenyl is an amine derivative of biphenyl. It is used to manufacture azo dyes. It is a known human carcinogen and so it has been largely replaced by less toxic compounds. It is similar to benzidine. D009676 - Noxae > D002273 - Carcinogens
Benzidine
Benzidine is prepared in a two step process from nitrobenzene. First, the nitrobenzene is converted to 1,2-diphenylhydrazine, usually using iron powder as the reducing agent. Treatment of this hydrazine with mineral acids induces a rearrangement reaction to 4,4-benzidine. Smaller amounts of other isomers are also formed. The benzidine rearrangement, which proceeds intramolecularly, is a classic mechanistic puzzle in organic chemistry. Benzidine, the trivial name for 4,4-diaminobiphenyl, is the solid organic compound with the formula (C6H4NH2)2. This aromatic amine is a component of a test for cyanide and also in the production of dyes. Benzidine has been linked to bladder and pancreatic cancer. Since August 2010 benzidine dyes are included in the EPAs List of Chemicals of Concern.
Dodecanoic acid
Dodecanoic acid, also known as dodecanoate or lauric acid, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Dodecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Dodecanoic acid is the main fatty acid in coconut oil and in palm kernel oil, and is believed to have antimicrobial properties. It is a white, powdery solid with a faint odour of bay oil. Dodecanoic acid, although slightly irritating to mucous membranes, has a very low toxicity and so is used in many soaps and shampoos. Defoamer, lubricant. It is used in fruit coatings. Occurs as glyceride in coconut oil and palm kernel oil. Simple esters are flavour ingredients Lauric acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=143-07-7 (retrieved 2024-07-01) (CAS RN: 143-07-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively. Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively.
Monoethylglycinexylidide
Monoethylglycinexylidide, also known as norlidocaine or MEGX, belongs to the class of organic compounds known as alpha-amino acid amides. These are amide derivatives of alpha-amino acids. Monoethylglycinexylidide is a very strong basic compound (based on its pKa). Monoethylglycinexylidide is a metabolite of lidocaine, also known as lignocaine. Lidocaine (trade name: Xylocaine) is a common local anesthetic and antiarrhythmic drug. Lidocaine is used topically to relieve itching, burning, and pain from skin inflammations, is injected as a dental anesthetic, or is injected as a local anesthetic for minor surgery (Wikipedia). Monoethylglycinexylidide and formaldehyde can be biosynthesized from lidocaine via the enzymes cytochrome P450 1A2 and cytochrome P450 3A4. CONFIDENCE Transformation product with Reference Standard (Level 1); INTERNAL_ID 802 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3471 CONFIDENCE standard compound; INTERNAL_ID 2113
Amiloride
A pyrazine compound inhibiting sodium reabsorption through sodium channels in renal epithelial cells. This inhibition creates a negative potential in the luminal membranes of principal cells, located in the distal convoluted tubule and collecting duct. Negative potential reduces secretion of potassium and hydrogen ions. Amiloride is used in conjunction with diuretics to spare potassium loss. (From Gilman et al., Goodman and Gilmans The Pharmacological Basis of Therapeutics, 9th ed, p705) D049990 - Membrane Transport Modulators > D026941 - Sodium Channel Blockers > D062686 - Epithelial Sodium Channel Blockers D049990 - Membrane Transport Modulators > D026941 - Sodium Channel Blockers > D062646 - Acid Sensing Ion Channel Blockers C - Cardiovascular system > C03 - Diuretics > C03D - Aldosterone antagonists and other potassium-sparing agents C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49186 - Potassium-Sparing Diuretic C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D045283 - Natriuretic Agents > D004232 - Diuretics KEIO_ID A225; [MS2] KO008833 KEIO_ID A225
Bovinic acid
Bovinic acid is a conjugated linoleic acid, present in human adipose tissue; the amount of bovinic acid in humans is significantly related to milk fat intake. Conjugated linoleic acids (CLAs) are a group of naturally occurring fatty acids present mainly in fats from ruminants. Milk contains over 20 isomers of CLA but the predominant one is cis-9,trans-11-CLA (bovinic acid). Biomedical studies with animal models have shown that this isomer has anticarcinogenic and anti-atherogenic activities. Bovinic acid is produced as an intermediate in the rumen biohydrogenation of linoleic acid but not of linolenic acid. However, it is only a transient intermediate, and the major source of milk fat CLA is from endogenous synthesis (PMID: 10393134, 15736916).
3-Hydroxylidocaine
3-Hydroxylidocaine is a metabolite of lidocaine. Lidocaine, Xylocaine, or lignocaine is a common local anesthetic and antiarrhythmic drug. Lidocaine is used topically to relieve itching, burning and pain from skin inflammations, injected as a dental anesthetic or as a local anesthetic for minor surgery. (Wikipedia)
3,3'-Dichlorobenzidine
CONFIDENCE standard compound; INTERNAL_ID 2424 CONFIDENCE standard compound; INTERNAL_ID 49 D009676 - Noxae > D002273 - Carcinogens
Punicic acid
alpha-Eleostearic acid is found in bitter gourd. alpha-Eleostearic acid is isolated from seed oil of Momordica charantia (bitter melon Isolated from seed oil of Momordica charantia (bitter melon). alpha-Eleostearic acid is found in bitter gourd and fruits.
2-Aminoanthracene
CONFIDENCE standard compound; INTERNAL_ID 8008 D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens
3-(3-hydroxyphenyl)propionate
3-(3-Hydroxyphenyl)propanoic (hMPP) acid is one of the major metabolites of ingested caffeic acid (PMID: 15479001) and of the phenolic degradation products of proanthocyanidins (the most abundant polyphenol present in chocolate) by the microflora in the colon (PMID: 12663291). mHPP is suspected to have antioxidants properties and is actively absorbed by the monocarboxylic acid transporter (MCT) in intestinal Caco-2 cell monolayers (PMID: 15479001, 12663291). hMPP has been found to be a metabolite of Clostridium, Escherichia, and Eubacterium (PMID: 28393285, 19520845). 3-(3-Hydroxyphenyl)propanoic acid is a flavonoid metabolite. 3-(3-Hydroxyphenyl)propanoic acid is a phenolic acid metabolite formed by the gut microflora detected after the consumption of whole grain. 3-(3-Hydroxyphenyl)propanoic (hMPP) acid is one of the major metabolites of ingested caffeic acid (PMID 15479001) and of the phenolic degradation products of proanthocyanidins (the most abundant polyphenol present in chocolate) by the microflora in the colon (PMID 12663291). mHPP is suspected to have antioxidants properties and is actively absorbed by the monocarboxylic acid transporter (MCT) in intestinal Caco-2 cell monolayers (PMID 15479001, 12663291). [HMDB] 3-(3-Hydroxyphenyl)propionic acid is a flavonoid metabolite formed by human microflora. 3-(3-Hydroxyphenyl)propionic acid shows vasodilatory activity[1]. 3-(3-Hydroxyphenyl)propionic acid is a flavonoid metabolite formed by human microflora. 3-(3-Hydroxyphenyl)propionic acid shows vasodilatory activity[1].
Tolazoline
A vasodilator that apparently has direct actions on blood vessels and also increases cardiac output. Tolazoline can interact to some degree with histamine, adrenergic, and cholinergic receptors, but the mechanisms of its therapeutic effects are not clear. It is used in treatment of persistent pulmonary hypertension of the newborn. [PubChem] M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain C - Cardiovascular system > C04 - Peripheral vasodilators > C04A - Peripheral vasodilators > C04AB - Imidazoline derivatives C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents
Octane
Octane, also known as N-oktanis a hydrocarbon and an alkane with the chemical formula C8H18, and the condensed structural formula CH3(CH2)6CH3. Octane has many structural isomers that differ by the amount and location of branching in the carbon chain. One of these isomers, 2,2,4-trimethylpentane (commonly called iso-octane) is used as one of the standard values in the octane rating scale. Octane belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, octane is considered to be a hydrocarbon lipid molecule. Octane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Octane is an alkane and gasoline tasting compound. Outside of the human body, octane has been detected, but not quantified in several different foods, such as pepper (Capsicum annuum), celery stalks, cauliflowers, alcoholic beverages, and corns. One of the isomers, 2,2,4-trimethylpentane or isooctane, is of major importance, as it has been selected as the 100 point on the octane rating scale, with n-heptane as the zero point. Octane is an alkane with the chemical formula C8H18. Octane is a potentially toxic compound. Treatment is mainly symptomatic and supportive. It has 18 isomers. Octane ratings are ratings used to represent the anti-knock performance of petroleum-based fuels (octane is less likely to prematurely combust under pressure than heptane), given as the percentage of 2,2,4-trimethylpentane in an 2,2,4-trimethylpentane / n-heptane mixture that would have the same performance. Found in hop oil
2-Aminonaphthalene
CONFIDENCE standard compound; INTERNAL_ID 516; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6383; ORIGINAL_PRECURSOR_SCAN_NO 6382 CONFIDENCE standard compound; INTERNAL_ID 516; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6382; ORIGINAL_PRECURSOR_SCAN_NO 6380 CONFIDENCE standard compound; INTERNAL_ID 516; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6375; ORIGINAL_PRECURSOR_SCAN_NO 6374 CONFIDENCE standard compound; INTERNAL_ID 516; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6368; ORIGINAL_PRECURSOR_SCAN_NO 6366 CONFIDENCE standard compound; INTERNAL_ID 516; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6328; ORIGINAL_PRECURSOR_SCAN_NO 6323 CONFIDENCE standard compound; INTERNAL_ID 516; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6403; ORIGINAL_PRECURSOR_SCAN_NO 6398 2-aminonaphthalene belongs to the family of Naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. D009676 - Noxae > D002273 - Carcinogens
4-Chlorocatechol
4-chlorocatechol belongs to the family of Catechols. These are compounds containing a 1,2-benzenediol moeity.
p-Xylene
P-xylene, also known as para-xylene or 1,4-dimethylbenzene, is a member of the class of compounds known as P-xylenes. P-xylenes are aromatic compounds that contain a p-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions. P-xylene can be found in a number of food items such as black walnut, yellow bell pepper, green bell pepper, and parsley, which makes P-xylene a potential biomarker for the consumption of these food products. P-xylene can be found primarily in feces and saliva. P-xylene is formally rated as an unfounded non-carcinogenic (IARC 3) potentially toxic compound. p-Xylene (para-xylene) is an aromatic hydrocarbon. It is one of the three isomers of dimethylbenzene known collectively as xylenes. The p- stands for para-, indicating that the two methyl groups in p-xylene occupy the diametrically opposite substituent positions 1 and 4. It is in the positions of the two methyl groups, their arene substitution pattern, that it differs from the other isomers, o-xylene and m-xylene. All have the same chemical formula C6H4(CH3)2. All xylene isomers are colorless and highly flammable. The odor threshold of p-xylene is 0.62 parts per million (ppm) . If the compound has been ingested, rapid gastric lavage should be performed using 5\\% sodium bicarbonate. For skin contact, the skin should be washed with soap and water. If the compound has entered the eyes, they should be washed with large quantities of isotonic saline or water. In serious cases, atropine and/or pralidoxime should be administered. Anti-cholinergic drugs work to counteract the effects of excess acetylcholine and reactivate AChE. Atropine can be used as an antidote in conjunction with pralidoxime or other pyridinium oximes (such as trimedoxime or obidoxime), though the use of -oximes has been found to be of no benefit, or possibly harmful, in at least two meta-analyses. Atropine is a muscarinic antagonist, and thus blocks the action of acetylcholine peripherally (T3DB). p-Xylene is an aromatic hydrocarbon based on benzene with two methyl substituents with the chemical formula C8H10 or C6H4(CH3)2. The “p” stands for para, identifying the location of the methyl groups as across from one another. (Wikipedia)
Econazole
Econazole is only found in individuals that have used or taken this drug. It is a broad spectrum antimycotic with some action against Gram positive bacteria. It is used topically in dermatomycoses also orally and parenterally. [PubChem]Econazole interacts with 14-alpha demethylase, a cytochrome P-450 enzyme necessary to convert lanosterol to ergosterol. As ergosterol is an essential component of the fungal cell membrane, inhibition of its synthesis results in increased cellular permeability causing leakage of cellular contents. Econazole may also inhibit endogenous respiration, interact with membrane phospholipids, inhibit the transformation of yeasts to mycelial forms, inhibit purine uptake, and impair triglyceride and/or phospholipid biosynthesis. CONFIDENCE standard compound; INTERNAL_ID 646; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8761; ORIGINAL_PRECURSOR_SCAN_NO 8759 CONFIDENCE standard compound; INTERNAL_ID 646; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8812; ORIGINAL_PRECURSOR_SCAN_NO 8810 CONFIDENCE standard compound; INTERNAL_ID 646; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8821; ORIGINAL_PRECURSOR_SCAN_NO 8819 CONFIDENCE standard compound; INTERNAL_ID 646; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8721; ORIGINAL_PRECURSOR_SCAN_NO 8717 CONFIDENCE standard compound; INTERNAL_ID 646; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8770; ORIGINAL_PRECURSOR_SCAN_NO 8769 CONFIDENCE standard compound; INTERNAL_ID 646; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8808; ORIGINAL_PRECURSOR_SCAN_NO 8805 G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids > G01AF - Imidazole derivatives D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use > D01AC - Imidazole and triazole derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D065088 - Steroid Synthesis Inhibitors D004791 - Enzyme Inhibitors > D065088 - Steroid Synthesis Inhibitors > D058888 - 14-alpha Demethylase Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent
Sesamol
Sesamol is a member of benzodioxoles. Sesamol is a natural product found in Sesamum indicum with data available. See also: Sesame Oil (part of). Isolated from sesame oil. Sesamol is found in fats and oils and sesame. Sesamol is found in fats and oils. Sesamol is isolated from sesame oi D020011 - Protective Agents > D000975 - Antioxidants COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Sesamol is a constituent of sesame oil. Sesamol shows a free radical scavenging activity. Sesamol shows an IC50=5.95±0.56 μg/mL in the DPPH assay. Anti-oxidant activities[1]. Anticancer activities[2]. Sesamol is a constituent of sesame oil. Sesamol shows a free radical scavenging activity. Sesamol shows an IC50=5.95±0.56 μg/mL in the DPPH assay. Anti-oxidant activities[1]. Anticancer activities[2].
7-Ethoxycoumarin
7-Ethoxycoumarin is a substrate for cytochrome P450(CYP450) and has been used in the functional characterization of various CYPs[1]. 7-Ethoxycoumarin is a substrate for cytochrome P450(CYP450) and has been used in the functional characterization of various CYPs[1].
Bufuralol
C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists Bufuralol (Ro 3-4787) is a potent non-selective, orally active β-adrenoreceptor antagonist with partial agonist activity. Bufuralol hydrochloride is a CYP2D6 probe substrate[1][2][3][4].
Furan
Furan is a member of the class of compounds known as furans. These are molecules containing a heterocyclic organic group consisting of a five-membered aromatic ring with four carbon atoms and one oxygen. Furan is aromatic because one of the lone pairs of electrons on the oxygen atom is delocalized into the ring, creating a 4n+2 aromatic system similar to benzene. Because of the aromaticity, furan is flat and lacks discrete double bonds. Furan is a colourless, flammable, highly volatile liquid with a boiling point close to room temperature (31 °C). It is soluble in common organic solvents, including alcohol, ether, and acetone, but is insoluble in water. It has a strong ethereal odour. Furan is found in heat-treated (e.g. cooked, roasted, baked, pasteurized, and sterilized) commercial foods and is produced through thermal degradation of natural food constituents (PMID:22641279). It can be found in roasted coffee, instant coffee, and processed baby foods (PMID:22641279). In particular, the highest furan levels can be detected in coffee, with mean values between 42 and 3 660 ng/g for brewed coffee and roasted coffee beans. Furan can also be detected at levels between 0.2 and 3.2 ng/g in infant formula, from 22 to 24 ng/g in baked beans, from 13 to 17 ng/g in meat products, and from 23 to 24 ng/g in soups. In soy sauce, furan is detectable at 27 ng/g (PMID:26483883). Research has indicated that coffee made in espresso makers and, above all, coffee made from capsules, contains more furan than that made in traditional drip coffee makers, although the levels are still within safe health limits. Various pathways have been reported for the formation of furan: (1) thermal degradation and/or thermal rearrangement of carbohydrates in the presence of amino acids, (2) thermal degradation of certain amino acids (aspartic acid, threonine, alpha-alanine, serine, and cysteine), (3) oxidation of ascorbic acid at higher temperatures, and (4) oxidation of polyunsaturated fatty acids and carotenoids (PMID:26483883). Several studies have reported that furan formation occurs to a large extent during the Maillard reaction. The Maillard reaction involves the thermal degradation and rearrangement of carbohydrates (i.e. non-enzymatic browning reactions during food processing and cooking). Reducing hexoses often go through the Maillard reaction in the presence of amino acids and produce reactive intermediates such as 1-deoxy- and 3-deoxyosones, aldotetrose, and 2-deoxy-3-keto-aldotetrose. 2-Deoxy-3-keto-aldotetrose typically goes through retro-aldol cleavage leading to 3-deoxyosone which undergoes alpha-dicarbonyl cleavage, followed by oxidation and decarboxylation to form 2-deoxyaldotetrose, which is a direct precursor of furan. In addition to the formation of furan via carbohydrate degradation, furan can also be formed through thermal degradation of certain amino acids. Specifically, the amino acids that can form acetaldehyde and glycolaldehyde can produce furan by aldol condensation and cyclization (PMID:26483883). Furan is toxic and may be carcinogenic. In particular, furan is a potent hepatotoxin and hepatocarcinogen in rodents, causing hepatocellular adenomas and carcinomas in rats and mice, and high incidences of cholangiocarcinomas in rats at doses ≥ 2 mg/kg (PMID:22641279).
Benzo[ghi]perylene
Isopropylbenzene
Isopropylbenzene, also known as 2-phenylpropane or benzene, isopropyl, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. Isopropylbenzene is found, on average, in the highest concentration within ceylon cinnamons and gingers. Isopropylbenzene has also been detected, but not quantified, in several different foods, such as celery stalks, cumins , herbs and spices, and sweet cherries. Isopropylbenzene is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Isopropylbenzene is a component of petroleum destillates. Petroleum distillate poisoning may cause nausea, vomiting, cough, pulmonary irritation progressing to pulmonary edema, bloody sputum, and bronchial pneumonia. Petroleum distillates are also irritating to the skin. Petroleum distillates are aspiration hazards and may cause pulmonary damage, central nervous system depression, and cardiac effects such as cardiac arrhythmias. They may also affect the blood, immune system, liver, and kidney. At high amounts, central nervous system depression may also occur, with symptoms such as weakness, dizziness, slow and shallow respiration, unconsciousness, and convulsions. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. Treatment is mainly symptomatic and supportive. Volatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. Trace constituent of ginger oil (Zingiber officinale)
4-ene-Valproic acid
4-ene-Valproic acid is only found in individuals that have used or taken Valproic Acid. 4-ene-Valproic acid is a metabolite of Valproic Acid. 4-ene-valproic acid belongs to the family of Branched Fatty Acids. These are fatty acids containing a branched chain. D009676 - Noxae > D013723 - Teratogens
Tolazoline
M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain C - Cardiovascular system > C04 - Peripheral vasodilators > C04A - Peripheral vasodilators > C04AB - Imidazoline derivatives C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents KEIO_ID T030
Ethylumbelliferone
7-ethoxycoumarin is a member of the class of coumarins that is umbelliferone in which the hydroxy group at position 7 is replaced by an ethoxy group. It is an aromatic ether and a member of coumarins. It is functionally related to an umbelliferone. A member of the class of coumarins that is umbelliferone in which the hydroxy group at position 7 is replaced by an ethoxy group. 7-Ethoxycoumarin is a substrate for cytochrome P450(CYP450) and has been used in the functional characterization of various CYPs[1]. 7-Ethoxycoumarin is a substrate for cytochrome P450(CYP450) and has been used in the functional characterization of various CYPs[1].
Rumenic acid
Bovinic acid is a conjugated linoleic acid, present in human adipose tissue; the amount of bovinic acid in humans is significantly related to milk fat intake. Conjugated linoleic acids (CLAs) are a group of naturally occurring fatty acids present mainly in fats from ruminants. Milk contains over 20 isomers of CLA but the predominant one is cis-9,trans-11-CLA (bovinic acid). Biomedical studies with animal models have shown that this isomer has anticarcinogenic and anti-atherogenic activities. Bovinic acid is produced as an intermediate in the rumen biohydrogenation of linoleic acid but not of linolenic acid. However, it is only a transient intermediate, and the major source of milk fat CLA is from endogenous synthesis. (PMID 10393134, 15736916) [HMDB]
Lauric acid
Lauric acid, systematically dodecanoic acid, is a saturated fatty acid with a 12-carbon atom chain, thus having many properties of medium-chain fatty acids.[6] It is a bright white, powdery solid with a faint odor of bay oil or soap. The salts and esters of lauric acid are known as laurates. Lauric acid, as a component of triglycerides, comprises about half of the fatty-acid content in coconut milk, coconut oil, laurel oil, and palm kernel oil (not to be confused with palm oil),[10][11] Otherwise, it is relatively uncommon. It is also found in human breast milk (6.2\\\\% of total fat), cow's milk (2.9\\\\%), and goat's milk (3.1\\\\%). Lauric acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=143-07-7 (retrieved 2024-07-01) (CAS RN: 143-07-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively. Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively.
12-Hydroxydodecanoic acid
12-Hydroxydodecanoic acid is an endogenous metabolite.
Skatole
A methylindole carrying a methyl substituent at position 3. It is produced during the anoxic metabolism of L-tryptophan in the mammalian digestive tract. Skatole is produced by intestinal bacteria, regulates intestinal epithelial cellular functions through activating aryl hydrocarbon receptors and p38[1]. Skatole is produced by intestinal bacteria, regulates intestinal epithelial cellular functions through activating aryl hydrocarbon receptors and p38[1].
FA 18:3
CONFIDENCE standard compound; INTERNAL_ID 143 COVID info from WikiPathways D - Dermatologicals Same as: D07213 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Gamma-linolenic acid (γ-Linolenic acid) is an omega-6 (n-6), 18 carbon (18C-) polyunsaturated fatty acid (PUFA) extracted from Perilla frutescens. Gamma-linolenic acid supplements could restore needed PUFAs and mitigate the disease[1]. Gamma-linolenic acid (γ-Linolenic acid) is an omega-6 (n-6), 18 carbon (18C-) polyunsaturated fatty acid (PUFA) extracted from Perilla frutescens. Gamma-linolenic acid supplements could restore needed PUFAs and mitigate the disease[1]. α-Linolenic acid, isolated from Perilla frutescens, is an essential fatty acid that cannot be synthesized by humans. α-Linolenic acid can affect the process of thrombotic through the modulation of PI3K/Akt signaling. α-Linolenic acid possess the anti-arrhythmic properties and is related to cardiovascular disease and cancer[1]. α-Linolenic acid, isolated from Perilla frutescens, is an essential fatty acid that cannot be synthesized by humans. α-Linolenic acid can affect the process of thrombotic through the modulation of PI3K/Akt signaling. α-Linolenic acid possess the anti-arrhythmic properties and is related to cardiovascular disease and cancer[1]. α-Linolenic acid, isolated from Perilla frutescens, is an essential fatty acid that cannot be synthesized by humans. α-Linolenic acid can affect the process of thrombotic through the modulation of PI3K/Akt signaling. α-Linolenic acid possess the anti-arrhythmic properties and is related to cardiovascular disease and cancer[1].
C12:0
Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively. Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively.
FA 18:2
Linolelaidic acid (Linoelaidic acid), an omega-6 trans fatty acid, acts as a source of energy. Linolelaidic acid is an essential nutrient, adding in enteral, parenteral, and infant formulas. Linolelaidic acid can be used for heart diseases research[1]. Linolelaidic acid (Linoelaidic acid), an omega-6 trans fatty acid, acts as a source of energy. Linolelaidic acid is an essential nutrient, adding in enteral, parenteral, and infant formulas. Linolelaidic acid can be used for heart diseases research[1].
C-1297
Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively. Lauric acid is a middle chain-free fatty acid with strong bactericidal properties. The EC50s for P. acnes, S.aureus, S. epidermidis, are 2, 6, 4 μg/mL, respectively.
Sesamol
D020011 - Protective Agents > D000975 - Antioxidants COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Sesamol is a constituent of sesame oil. Sesamol shows a free radical scavenging activity. Sesamol shows an IC50=5.95±0.56 μg/mL in the DPPH assay. Anti-oxidant activities[1]. Anticancer activities[2]. Sesamol is a constituent of sesame oil. Sesamol shows a free radical scavenging activity. Sesamol shows an IC50=5.95±0.56 μg/mL in the DPPH assay. Anti-oxidant activities[1]. Anticancer activities[2].
Artonil
M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain C - Cardiovascular system > C04 - Peripheral vasodilators > C04A - Peripheral vasodilators > C04AB - Imidazoline derivatives C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents
AI3-32395
3-(3-Hydroxyphenyl)propionic acid is a flavonoid metabolite formed by human microflora. 3-(3-Hydroxyphenyl)propionic acid shows vasodilatory activity[1]. 3-(3-Hydroxyphenyl)propionic acid is a flavonoid metabolite formed by human microflora. 3-(3-Hydroxyphenyl)propionic acid shows vasodilatory activity[1].
Skatol
Skatole is produced by intestinal bacteria, regulates intestinal epithelial cellular functions through activating aryl hydrocarbon receptors and p38[1]. Skatole is produced by intestinal bacteria, regulates intestinal epithelial cellular functions through activating aryl hydrocarbon receptors and p38[1].
econazole
G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids > G01AF - Imidazole derivatives D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use > D01AC - Imidazole and triazole derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D065088 - Steroid Synthesis Inhibitors D004791 - Enzyme Inhibitors > D065088 - Steroid Synthesis Inhibitors > D058888 - 14-alpha Demethylase Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent
4-Chlorocatechol
A chlorocatechol that is catechol substituted by a chloro group at position 4.
Bufuralol
C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists Bufuralol (Ro 3-4787) is a potent non-selective, orally active β-adrenoreceptor antagonist with partial agonist activity. Bufuralol hydrochloride is a CYP2D6 probe substrate[1][2][3][4].
3-Hydroxyphenylpropanoate
A monocarboxylic acid that is propionic acid carrying a 3-hydroxyphenyl substituent at C-3. 3-(3-Hydroxyphenyl)propionic acid is a flavonoid metabolite formed by human microflora. 3-(3-Hydroxyphenyl)propionic acid shows vasodilatory activity[1]. 3-(3-Hydroxyphenyl)propionic acid is a flavonoid metabolite formed by human microflora. 3-(3-Hydroxyphenyl)propionic acid shows vasodilatory activity[1].
Monoethylglycinexylidide
Amino acid amide formed from 2,6-dimethylaniline and N-ethylglycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function.
2-Anthramine
D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens
