CNP0174351.0

Myricetin 7-rhamnoside

Created on · Last update on

NPLikeness
NP Likeness Score: The likelihood of the compound to be a natural product, ranges from -5 (less likely) to 5 (very likely).
2.08
Annotation Level
★ ★ ☆ ☆ ☆
Mol. Weight
464.09548
Mol. Formula
C21H20O12

Representations

Molecular details

COCONUT id
CNP0174351.0
Name
Myricetin 7-rhamnoside
IUPAC name
3,5-dihydroxy-7-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
InChI
InChI=1S/C21H20O12/c1-6-14(25)17(28)19(30)21(31-6)32-8-4-9(22)13-12(5-8)33-20(18(29)16(13)27)7-2-10(23)15(26)11(24)3-7/h2-6,14,17,19,21-26,28-30H,1H3
InChIKey
LPEPTRFUOKMJCH-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CC1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC(O)=C(O)C(O)=C4)OC3=C2)C(O)C(O)C1O
Murcko Framework
O1c2cc(OC3OCCCC3)ccc2CC=C1c4ccccc4
Synonyms
  • CHEBI:191556
  • 3,5-dihydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
  • Myricetin 7-rhamnoside

Chemical classification

NP Classification

References

Citations

No citations

Collections

ANPDB

The African Natural Products Database (ANPDB) is a comprehensive collection of natural products extracted from African flora. This database combines information from various regions of Africa, currently including the Northern African Natural Products Database and the Eastern African Natural Products Database. ANPDB stands as the largest repository of natural products isolated from native African organisms, covering a wide range of sources including plants, microorganisms, animals, and marine life. The database provides detailed information on each compound, including names, molecular structures, source organisms, references, biological activities, and modes of action when available. Users can access ANPDB through various search options, such as compound names, chemical structures, organisms, or keywords. Additionally, the database offers region-specific data access and allows for downloading of chemical structures for virtual screening experiments. ANPDB serves as a valuable resource for researchers exploring the potential of African natural products in drug discovery and development, and it is freely accessible to the public. License: This database is freely accessible. Terms and rights are at the sole discretion of the prospective user, and as agreed with the scientific author(s) or publishing house.

10.71606/coconut.cnpc0057

UNPD (Universal Natural Products Database)

The Universal Natural Products Database provides a comprehensive collection of natural product structures, their reported biological activities, and virtual screening results. This database offers valuable insights into the chemical diversity and potential pharmaceutical applications of natural compounds. Analysis reveals significant overlap between natural products and FDA-approved drugs in chemical space, suggesting a wealth of potential lead compounds for drug discovery. The database also highlights the polypharmacology of natural products, with many compounds demonstrating interactions with multiple target proteins. To complement existing experimental data, high-throughput virtual screening was conducted against a wide range of target proteins associated with FDA-approved drugs. This approach enabled predictions of the most promising natural products for drug discovery and their potential therapeutic indications. Overall, the Natural Products Database demonstrates that natural compounds possess vast chemical diversity, favourable drug-like properties, and the ability to interact with multiple cellular targets, making them a rich source for pharmaceutical research and development. License: No Licensing information (Cite paper)

10.71606/coconut.cnpc0050

CMAUP (cCollective molecular activities of useful plants)

CMAUP, the Collective Molecular Activities of Useful Plants database, provides comprehensive insights into the multi-target activities of diverse plant species. It details the collective landscapes of multiple targets, activity levels, and regulated biological pathways, processes, and diseases for over 5,000 plants. These landscapes are derived from extensive data on plant ingredients active against various targets. This freely accessible resource allows users to search and explore the complex interactions between plants and their biological effects, aiding mechanistic studies and expanding potential applications. License: If you use the database in your research, please cite: (https://bidd.group/CMAUP)

10.71606/coconut.cnpc0011

FooDB

FooDB is a resource for information on food constituents, chemistry and biology. It contains information on many constituents that give foods their flavour, color, taste, texture and aroma. FooDB is offered as a freely available resource. However, using and redistributing the data for commercial purposes requires permission from the authors and acknowledgment of the source.

10.71606/coconut.cnpc0015

Australian natural products

The ongoing enhancement of the "Phytochemistry of Australian Plants" database, originally compiled by David Collins and Don McGilvery, represents a significant advancement in the field of natural product chemistry. This comprehensive resource now incorporates a wealth of information, including chemical structures, bibliographic references, and species names, all linked to persistent identifiers. These identifiers connect to the relevant scientific literature and the Atlas of Living Australia (ALA), providing users with access to detailed geographical distribution data. The current curation effort has substantially improved the database's utility and accessibility. Approximately 80% of the references now include DOIs, ISBNs, or ISSNs, ensuring easier location and verification of source materials. Furthermore, all species and genera entries are now associated with persistent identifiers linking to the ALA or other authoritative datasets. Notably, about 70% of the chemical structures have been validated and are presented in SMILES format, enhancing the database's value for computational chemistry and cheminformatics applications.

10.71606/coconut.cnpc0055

NANPDB (Natural Products from Northern African Sources)

NANPDB, the Northern African Natural Products Database, is a comprehensive online repository of natural products sourced from Northern Africa. This extensive library encompasses compounds derived from plants, animals, fungi, and bacteria. The database was meticulously compiled by gathering information from a wide range of sources, including prominent natural product journals, local African publications, and doctoral theses found in university libraries. NANPDB covers an extensive period, showcasing the rich diversity of natural products in the region. The database primarily focuses on plant-derived compounds but also includes contributions from endophytes, animals (such as corals), fungi, and bacteria. To enhance its utility for researchers, NANPDB incorporates computed physicochemical properties for each compound, which are valuable for predicting drug metabolism and pharmacokinetics. This feature makes NANPDB an invaluable resource for scientists exploring potential new drugs and other applications of natural products from Northern Africa. License: This database is freely accessible. Terms and rights are at the sole discretion of the prospective user, and as agreed with the scientific author(s) or publishing house.

10.71606/coconut.cnpc0027

NPASS

The NPASS natural product activity and species source database has been updated with significant enhancements to support drug discovery, medicinal plant research, and microbial investigations. This update expands the database's coverage of natural products (NPs), their activities against specific targets, and their composition in various species. The database now includes new data on composition and concentration values of NPs in different species, as well as extended information on NP activities against various targets. NPASS has also broadened its species source data, incorporating new types such as co-cultured and engineered microbes. Additionally, the update introduces estimated activity profiles for NPs without experimental data, utilizing the Chemical Checker tool. To further aid researchers, the database now provides computed drug-likeness properties and ADMET (absorption, distribution, metabolism, excretion, and toxicity) information for all NPs. These comprehensive updates make NPASS an even more valuable resource for researchers in the fields of natural product discovery and medicinal research. The updated version of NPASS is freely accessible online, promoting open access to this crucial scientific data. License: No Licensing information (Cite paper)

10.71606/coconut.cnpc0030

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C21H20O12
  • Mol. Weight 464.09548
  • Total atom number : 53
  • Heavy atom number : 33
  • Aromatic Ring Count : 3
  • Rotatable Bond count : 3
  • Minimal number of rings : 4
  • Formal Charge : 53
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 2.08
  • Alogp : 0.19
  • TopoPSA : 210.51
  • Fsp3 : 0.29
  • Hydrogen Bond Acceptor Count : 12
  • Hydrogen Bond Donor Count : 8
  • Lipinski Hydrogen Bond Acceptor Count : 12
  • Lipinski Hydrogen Bond Donor Count : 8
  • Lipinski RO5 Violations : 2
2D
Myricetin 7-rhamnoside
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
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