| Preferred IUPAC name |
|Other names |
3D model (JSmol)
CompTox Dashboard (EPA)
|Molar mass||164.204 g·mol−1|
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
|(what is ?)|
Thymoquinone is a phytochemical compound found in the plant Nigella sativa . It is also found in select cultivated Monarda fistulosa plants which can be steam distilled to produce an essential oil.
It has been classified as a pan-assay interference compound, which binds indiscriminately to many proteins.It is under preliminary research to identify its possible biological properties.
Bioprospecting is the exploration of natural sources for small molecules, macromolecules and biochemical and genetic information that could be developed into commercially valuable products for the agricultural, aquaculture, bioremediation, cosmetics, nanotechnology, or pharmaceutical industries. In the pharmaceutical industry, for example, almost one third of all small-molecule drugs approved by the U.S. Food and Drug Administration (FDA) between 1981 and 2014 were either natural products or compounds derived from natural products.
A reagent is a substance or compound added to a system to cause a chemical reaction, or added to test if a reaction occurs. The terms reactant and reagent are often used interchangeably—however, a reactant is more specifically a substance consumed in the course of a chemical reaction. Solvents, though involved in the reaction mechanism, are usually not called reactants. Similarly, catalysts are not consumed by the reaction, so they are not reactants. In biochemistry, especially in connection with enzyme-catalyzed reactions, the reactants are commonly called substrates.
Curcumin is a bright yellow chemical produced by plants of the Curcuma longa species. It is the principal curcuminoid of turmeric, a member of the ginger family, Zingiberaceae. It is sold as an herbal supplement, cosmetics ingredient, food flavoring, and food coloring.
Polyphenols are a large family of naturally occurring organic compounds characterized by multiples of phenol units. They are abundant in plants and structurally diverse. Polyphenols include flavonoids, tannic acid, and ellagitannin, some of which have been used historically as dyes and for tanning garments.
In the fields of medicine, biotechnology and pharmacology, drug discovery is the process by which new candidate medications are discovered.
Medicinal plants, also called medicinal herbs, have been discovered and used in traditional medicine practices since prehistoric times. Plants synthesise hundreds of chemical compounds for functions including defence against insects, fungi, diseases, and herbivorous mammals. Numerous phytochemicals with potential or established biological activity have been identified. However, since a single plant contains widely diverse phytochemicals, the effects of using a whole plant as medicine are uncertain. Further, the phytochemical content and pharmacological actions, if any, of many plants having medicinal potential remain unassessed by rigorous scientific research to define efficacy and safety.
High-throughput screening (HTS) is a method for scientific experimentation especially used in drug discovery and relevant to the fields of biology and chemistry. Using robotics, data processing/control software, liquid handling devices, and sensitive detectors, high-throughput screening allows a researcher to quickly conduct millions of chemical, genetic, or pharmacological tests. Through this process one can rapidly identify active compounds, antibodies, or genes that modulate a particular biomolecular pathway. The results of these experiments provide starting points for drug design and for understanding the noninteraction or role of a particular location.
Phytochemistry is the study of phytochemicals, which are chemicals derived from plants. Phytochemists strive to describe the structures of the large number of secondary metabolites found in plants, the functions of these compounds in human and plant biology, and the biosynthesis of these compounds. Plants synthesize phytochemicals for many reasons, including to protect themselves against insect attacks and plant diseases. The compounds found in plants are of many kinds, but most can be grouped into four major biosynthetic classes: alkaloids, phenylpropanoids, polyketides, and terpenoids.
Alexander Tropsha is a chemist and professor at the University of North Carolina - Chapel Hill. Tropsha is Associate Dean for Pharmacoinformatics and Data Science at the UNC Eshelman School of Pharmacy. His primary fields of research are cheminformatics and quantitative structure-activity relationship (QSAR) modeling in the context of drug discovery. As of 2015, Tropsha has been an associate editor of the American Chemical Society’s Journal of Chemical Information and Modeling.
Procyanidins are members of the proanthocyanidin class of flavonoids. They are oligomeric compounds, formed from catechin and epicatechin molecules. They yield cyanidin when depolymerized under oxidative conditions.
Polyphenol oxidase, an enzyme involved in fruit browning, is a tetramer that contains four atoms of copper per molecule.
Isoquercetin, isoquercitrin or isotrifoliin is a flavonoid, a type of chemical compound. It is the 3-O-glucoside of quercetin. Isoquercitrin can be isolated from various plant species including Mangifera indica (mango) and Rheum nobile. It is also present in the leaves of Annona squamosa, Camellia sinensis (tea).and Vestia foetida
Rhodanine is a 5-membered heterocyclic organic compound possessing a thiazolidine core. It was discovered in 1877 by Marceli Nencki who named it "Rhodaninsaure" in reference to its synthesis from ammonium rhodanide and chloroacetic acid in water.
Convallatoxin is a glycoside extracted from Convallaria majalis.
In biochemistry, naturally occurring phenols refers to phenol functional group that is found in natural products. Phenolic compounds are produced by plants and microorganisms. Organisms sometimes synthesize phenolic compounds in response to ecological pressures such as pathogen and insect attack, UV radiation and wounding. As they are present in food consumed in human diets and in plants used in traditional medicine of several cultures, their role in human health and disease is a subject of research. Some phenols are germicidal and are used in formulating disinfectants.
Akuammicine is a monoterpene indole alkaloid of the Vinca sub-group. It is found in the Apocynaceae family of plants including Picralima nitida, Vinca minor and the Aspidosperma.
Pan-assay interference compounds (PAINS) are chemical compounds that often give false positive results in high-throughput screens. PAINS tend to react nonspecifically with numerous biological targets rather than specifically affecting one desired target. A number of disruptive functional groups are shared by many PAINS.
2,5-Dimethoxy-p-cymene, or thymohydroquinone dimethyl ether, is a phytochemical found in the essential oils of plants within the family Asteraceae. These essential oils, which contain the compound as a major component of the oil, have antifungal, antibacterial, and insecticidal properties.
Jonathan Baell is an Australian medicinal chemist. He is a research professor in medicinal chemistry at the Monash Institute of Pharmaceutical Sciences (MIPS), the Director of the Australian Translational Medicinal Chemistry Facility and a Chief Investigator at the ARC Centre for Fragment-Based Design. He is also the President of the International Chemical Biology Society. His research focuses on the early stages of drug discovery, including high-throughput screening (HTS) library design, hit-to-lead and lead optimization for the treatment of a variety of diseases, such as malaria and neglected diseases.
Delta-3-Tetrahydrocannabinol is a synthetic isomer of tetrahydrocannabinol, developed during the original research in the 1940s to develop synthetic routes to the natural products Δ8-THC and Δ9-THC found in the cannabis plant. While the normal trans configuration of THC is in this case flattened by the double bond, it still has two enantiomers as the 9-methyl group can exist in an (R) or (S) conformation. The (S) enantiomer has similar effects to Δ9-THC though with several times lower potency, while the (R) enantiomer is many times less active or inactive, depending on the assay used.