Resveratrol

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Resveratrol are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Resveratrol?

The molecule Resveratrol presents a molecular formula of C₁₄H₁₂O₃ and its IUPAC name is 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol.

Resveratrol is a plant-based molecule that has been shown to have a number of potential health benefits. It belongs naturally in a variety of plants, including grapes, berries, and peanuts, as well as in red wine..

One of the main potential benefits of resveratrol is its antioxidant properties. Antioxidants help to neutralize harmful free radicals in the body, which can damage cells and contribute to the development of diseases such as cancer and heart disease. By neutralizing free radicals, antioxidants like resveratrol may help to protect against these diseases..

Resveratrol has also been shown to have anti-inflammatory properties, which means it may be able to reduce inflammation in the body. Inflammation is a normal immune response to injury or infection, but chronic inflammation can contribute to the development of a number of diseases, including cancer and heart disease. By reducing inflammation, resveratrol may be able to help prevent these diseases..

In addition to its antioxidant and anti-inflammatory properties, resveratrol has also been shown to have potential benefits for heart health. It has been shown to improve the function of blood vessels and may help to lower blood pressure and reduce the risk of heart disease..

Resveratrol is often used in supplements and is also found in certain foods, such as red wine and peanuts. It is generally considered safe, with few reported side effects. However, as with any supplement, it is important to speak with a healthcare provider before starting to use resveratrol..

Summary

From all the above, this molecule is a plant-based molecule with potential health benefits, including antioxidant and anti-inflammatory properties. It may also have potential benefits for heart health. While it is generally considered safe, it is always important to speak with a healthcare provider before starting to use any new supplement..

3D structure

Cartesian coordinates

Geometry of Resveratrol in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

Molecule descriptors

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

Reference codes for other databases

• CAS number (Chemical Abstracts Service Registry Number) is a unique identifier is assigned to every chemical compound indexed in the CAS database.
• Beilstein: The Beilstein database is a comprehensive source of information on organic chemistry, including information on chemical structures, properties, and reactions. The Beilstein database assigns unique identifiers which can be used to identify compounds in scientific literature and other sources.
• ChEBI (Chemical Entities of Biological Interest): ChEBI is a database of small chemical molecules that are of interest in the field of biology.
• PubChem CID (Compound Identifier): PubChem is a database of chemical compounds that is maintained by the National Institutes of Health (NIH).
• RTECS number (Registry of Toxic Effects of Chemical Substances): The RTECS is a database of information on the toxic effects of chemicals, including information on their structures and properties.
• ChEMBL (Compound Bioactivity Data): ChEMBL is a database of bioactivity data for small molecules, including information on their properties and structures.
• CompTox Dashboard (Environmental Protection Agency): The CompTox Dashboard is a database of information on the toxicology and environmental effects of chemicals.

Physico-Chemical properties

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (K_ow) data is applied in toxicology and drug research. K_ow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(K_ow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Ų are required. Thus, molecules with a polar surface area greater than 140 Ų tend to be poorly permeable to cell membranes.