Rutin

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

What is the Rutin?

The molecule Rutin presents a molecular formula of C₂₇H₃₀O₁₆ and its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.

Rutin is a small molecule that belongs to the class of compounds known as flavonoids. Flavonoids are a group of plant-derived compounds that have a wide range of biological activities, including antioxidant, anti-inflammatory, and vasoprotective effects..

Rutin belongs naturally in a variety of plants, including buckwheat, asparagus, and citrus fruits, and is often extracted from these plants for use as a dietary supplement. It is thought to have a number of potential health benefits, including reducing the risk of heart disease and improving circulation..

One of the main mechanisms by which rutin is thought to exert its beneficial effects is by acting as an antioxidant. Antioxidants are compounds that help to protect the body against the damaging effects of free radicals, which are reactive molecules that can cause oxidative stress and contribute to the development of chronic diseases. Rutin has been found to have a strong antioxidant activity in laboratory studies, and may help to reduce the risk of oxidative stress-related conditions such as cancer and cardiovascular disease..

In addition to its antioxidant activity, rutin has also been found to have anti-inflammatory effects, which may be beneficial for the treatment of conditions such as arthritis and asthma. It has also been suggested that rutin may have a protective effect on the blood vessels, and may help to reduce the risk of blood clots and improve circulation..

Despite its potential health benefits, rutin is not approved as a drug in the United States and is not regulated by the Food and Drug Administration. More research is needed to fully understand its safety and effectiveness as a therapeutic agent..

Summary

From all the above, this molecule is a small molecule that belongs naturally in a variety of plants and is thought to have a number of potential health benefits, including antioxidant, anti-inflammatory, and vasoprotective effects. However, more research is needed to fully understand its safety and effectiveness as a therapeutic agent..

3D structure

Cartesian coordinates

Geometry of Rutin 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.