Curcumin

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

What is the Curcumin?

The molecule Curcumin presents a molecular formula of C₂₁H₂₀O₆ and its IUPAC name is (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.

Curcumin is a molecule that belongs in turmeric, a spice commonly used in Indian and Middle Eastern cuisine. It is a polyphenol with a number of potential health benefits and has been the subject of extensive research in recent years..

One of the main active compounds in turmeric, curcumin is a powerful antioxidant that can help to neutralize harmful free radicals in the body. It has anti-inflammatory properties and may be effective in reducing inflammation and swelling, which can help to alleviate pain and improve overall health..

Curcumin has been shown to have a number of potential benefits for specific health conditions. For example, it may be helpful in reducing the risk of heart disease by lowering cholesterol levels and improving blood flow. It may also be effective in reducing the risk of certain types of cancer, such as colon, breast, and prostate cancer..

In addition to its potential health benefits, curcumin is also used in traditional medicine as a natural remedy for a variety of ailments. It is sometimes used to treat digestive issues, skin conditions, and respiratory problems, among other things..

While research on the potential health benefits of curcumin is ongoing, it is generally considered safe for most people to consume in moderate amounts. However, it is important to note that turmeric and curcumin supplements can interact with certain medications and may not be suitable for everyone. It is always best to speak with a healthcare professional before adding any new supplement to your routine..

Summary

From all the above, this molecule is a molecule found in turmeric that has a number of potential health benefits. It is a powerful antioxidant and has anti-inflammatory properties, and may be effective in reducing the risk of certain types of cancer and heart disease. While more research is needed to fully understand its potential, curcumin is generally considered safe for most people to consume in moderation..

3D structure

Cartesian coordinates

Geometry of Curcumin 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.