CNP0171089.0

Hexopyranuronic acid

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).
2.02
Annotation Level
★ ★ ★ ★ ★
Mol. Weight
194.04265
Mol. Formula
C6H10O7

Organisms (6)

Representations

Molecular details

COCONUT id
CNP0171089.0
Name
Hexopyranuronic acid
IUPAC name
3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid
InChI
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)
InChIKey
AEMOLEFTQBMNLQ-UHFFFAOYSA-N
Canonical SMILES (RDKit)
O=C(O)C1OC(O)C(O)C(O)C1O
Murcko Framework
O1CCCCC1
Synonyms
  • Hexuronate
  • Hexuronic acid
  • 3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
  • 912483-14-8
  • Glucopyranuronic acid, D-
  • GLUCURONIC ACID (D)
  • NSC9248
  • (1S,2S)-Bupropion N-1'-Deoxy-beta-D-glucuronic Acid
  • .alpha.-D-Galactopyranuronic acid
  • Galactopyranuronic acid, .alpha.-D-
CAS
  • 912483-14-8
  • 25990-10-7

Chemical classification

NP Classification

References

Citations

Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants.

Sawada Y, Akiyama K, Sakata A, Kuwahara A, Otsuki H, Sakurai T, Saito K, Hirai MY.

DOI: 10.1093/pcp/pcn183

Lens.org

Collections

InflamNat

The InflamNat dataset comprises natural products (NPs) reported to have anti-inflammatory activity, extracted from literature sources. This dataset includes detailed information on the physicochemical properties of these NPs, the distribution of their structures and scaffolds, and a compound-target network based on data from the PubChem Bioassay database. The dataset reveals diverse and barely convergent scaffold structures, with flavonoids and triterpenoids being the most abundant groups. Seventy-two percent of the compounds target multiple biological proteins, highlighting their potential for multitarget drug development. License: Free of charge on the ACS Publications website.

10.71606/coconut.cnpc0020

KNApSaCK

KNApSAcK-3D is a database that expands on the original KNApSAcK metabolite database by incorporating 3D structural information. The 3D structures were meticulously generated using computational methods, ensuring their accuracy and potential for further research. These structures provide a valuable resource for researchers to investigate potential interactions between metabolites and proteins, estimate biological activities, and potentially uncover novel insights in various fields of study. The database is accessible through the KNApSAcK Family website.

10.71606/coconut.cnpc0023

ZINC NP

Subset of Natural Products from ZINC 15 database.

10.71606/coconut.cnpc0052

DrugBankNP

DrugBank is a vital resource for your pharmaceutical research, offering comprehensive & reliable drug data, structured for immediate use or easy software integration.

10.71606/coconut.cnpc0054

TIPdb (database of Taiwan indigenous plants)

TIPdb-3D is a comprehensive three-dimensional chemical structure database derived from the original TIPdb, which catalogs bioactive phytochemicals found in Taiwan's indigenous plants. This new database enhances the potential for discovering novel pharmacologically active compounds by providing 3D structures of the phytochemicals. These structures were generated using the Merck Molecular Force Field, a widely-respected method in computational chemistry. The 3D format offers significant advantages for researchers, enabling more sophisticated analyses of structure-activity relationships and facilitating the exploration of chemical space. Additionally, it allows for more accurate protein-ligand docking simulations, a crucial step in identifying potential drug candidates. By leveraging Taiwan's rich biodiversity and the wealth of indigenous and endemic plant species, TIPdb-3D serves as a valuable resource for researchers in the fields of pharmacology, natural product chemistry, and drug discovery. License: No Licensing information (Cite paper).

10.71606/coconut.cnpc0047

p-ANAPL

The p-ANAPL database contains a significant collection of natural products derived from African medicinal plants, serving as a valuable resource for drug discovery programs. This library comprises physical samples of compounds donated by researchers across the continent, making it directly available for screening purposes. Additionally, a virtual library of 3D structures has been generated to complement the physical collection. The compounds in p-ANAPL predominantly consist of flavonoids, with a majority complying with Lipinski's "Rule of Five" for potential oral availability. Selected compounds from the collection have undergone pharmacological profiling, providing insights into their potential therapeutic applications. The p-ANAPL library stands out as the largest physical collection of natural products from African medicinal plants specifically assembled for screening in drug discovery efforts. Furthermore, the availability of the virtual library enhances its utility by enabling virtual screening campaigns, thus expanding the potential for identifying promising drug candidates from this unique resource of African natural products.

10.71606/coconut.cnpc0035

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

GNPS (Global Natural Products Social Molecular Networking)

The Global Natural Products Social Molecular Networking (GNPS) dataset consists of raw, processed, and identified tandem mass spectrometry (MS/MS) data from natural products. This comprehensive dataset supports the study and characterization of the diverse chemistries present in natural products, which have significant potential for biotechnology and medicine. The data include various spectra that facilitate the identification and analysis of natural compounds.

10.71606/coconut.cnpc0016

ChEBI NPs

ChEBI is a constantly growing database and ontology of chemical entities of biological interest. It has been expanding steadily in content and has added new features, such as incorporating all user-requested compounds and emphasizing immunology, natural products, and metabolites in various species. Additional data types, including reference citations, species, and components for metabolites, have been incorporated.

10.71606/coconut.cnpc0008

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

Marine Natural Products

The Marine Natural Product (MNP) library was screened to identify potential inhibitors of the main protease (Mpro) of SARS-CoV-2, the virus responsible for the COVID-19 pandemic. This research builds on previous experiences with SARS and MERS outbreaks, which highlighted the importance of developing targeted drugs against coronaviruses. While some existing medications are being considered for COVID-19 treatment, their efficacy remains unproven. The study employed various computational techniques, including pharmacophore modeling, molecular docking, and dynamics simulations, to analyze marine-derived natural compounds. This comprehensive approach resulted in the identification of several promising Mpro inhibitors from marine sources. The rigorous validation process applied to these compounds suggests a high likelihood of discovering bioactive substances that could potentially contribute to the development of new antiviral treatments for COVID-19. License: No license information provided

10.71606/coconut.cnpc0025

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.

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TCMDB-Taiwan (Traditional Chinese Medicine database)

TCM Database@Taiwan is a groundbreaking resource in the field of computer-aided drug design, focusing on traditional Chinese medicine. This free, web-based database addresses the previous lack of a comprehensive 3D small molecular structure database for TCM compounds. It contains a vast collection of pure compounds isolated from TCM ingredients, offering both 2D and 3D formats for download and virtual screening. The database features advanced search options, allowing users to query based on molecular properties, substructures, TCM ingredients, and classifications. Developed through extensive volunteer efforts over several years, TCM Database@Taiwan represents a significant step towards modernizing traditional Chinese medicine. It provides researchers worldwide with easy access to a wealth of TCM compound information, facilitating the discovery of novel lead compounds and advancing the integration of traditional Chinese medicine with modern pharmaceutical research methods. License: Traditional Chinese Medicine Database @ Taiwan Copyright © 2010 All Rights Reserved.

10.71606/coconut.cnpc0045

ReSpect

ReSpect (RIKEN tandem mass spectral database) is a web-based database of MS/MS data for phytochemicals. It was developed to aid in the structural characterization of metabolites using fragment pattern analysis from tandem mass spectrometry. ReSpect contains metabolites sourced from both literature reports and authentic standards. The database features a fragment search application based on m/z values, and uses an MS/MS fragmentation association rule to manage annotation confidence levels. A case study demonstrated ReSpect's utility in annotating untargeted MS/MS data from Lotus japonicus accessions, successfully narrowing down unknown metabolites to putative structures. This resource aims to facilitate the identification of complex phytochemical structures by providing plant-specific MS/MS data for comparison and analysis. License: Attribution-NonCommercial 2.1 Japan (CC BY-NC 2.1 JP)

10.71606/coconut.cnpc0038

TCMID (Traditional Chinese Medicine Integrated Database)

Traditional Chinese Medicine Integrated Database (TCMID) is a comprehensive resource bridging Traditional Chinese Medicine (TCM) and modern Western medicine. It aims to modernize TCM by focusing on the shared molecular-level interactions between compounds and human physiology. TCMID collects TCM-related information from various sources and through text-mining methods, linking it to common drug and disease databases like Drugbank, OMIM, and PubChem. The database covers a wide range of TCM elements, including prescriptions, herbs, compounds, drugs, diseases, and related targets. TCMID's web-based interface presents a network of relationships between herbs, treated diseases, active ingredients, and their targets. This integrated approach facilitates research into combination therapies and deepens understanding of TCM's underlying mechanisms at the molecular level. By connecting traditional practices with modern scientific knowledge, TCMID serves as a valuable tool for researchers and practitioners seeking to explore the potential of TCM in contemporary healthcare settings. License: No Licensing information (Cite paper).

10.71606/coconut.cnpc0046

StreptomeDB

StreptomeDB is a pioneering online database that facilitates interactive phylogenetic exploration of streptomycetes and their natural products (NPs). As the first and only public resource of its kind, it serves as a vital tool in the quest for novel antimicrobials to combat the growing threat of antimicrobial resistance. The database focuses on NPs isolated from or mutasynthesized by streptomycetes, soil bacteria that have been the source of many existing antibiotics. In its third release, StreptomeDB has undergone significant enhancements, particularly in terms of data content. The database now includes a wealth of newly annotated NPs, curated from recent scientific literature. To improve its utility and integration with other resources, entries in StreptomeDB have been linked to various spectral, biochemical, and chemical vendor databases, as well as a genome-based NP prediction server. Additionally, the database now provides predicted pharmacokinetic and toxicity profiles for the compounds. StreptomeDB's real-world applications in life sciences underscore its importance as a source of inspiration for the rational design of new antibiotics, potentially unlocking the vast, untapped reservoir of streptomycetes NPs. License: No license information (Cite Paper)

10.71606/coconut.cnpc0043

HIT (Herbal Ingredients Targets)

The Herb Ingredients' Targets (HIT) database is a comprehensive and curated resource detailing the protein targets of herbal active ingredients. The database includes information on 586 herbal compounds from over 1300 reputable Chinese herbs, affecting 1301 known protein targets. Among these, 221 are direct targets. The dataset is derived from more than 3250 literatures and provides 5208 entries, overlapping with 280 therapeutic targets from the Therapeutic Targets Database (TTD) and 445 protein targets from DrugBank, corresponding to 1488 drug agents. HIT includes data on proteins directly or indirectly activated or inhibited by herbal compounds, as well as protein binders and enzymes that interact with these compounds. Additionally, the dataset features information on up/down-regulated genes in response to individual ingredients, along with experimental conditions, observed bioactivity, and various references. Crosslinks to other databases such as TTD, DrugBank, KEGG, PDB, Uniprot, Pfam, NCBI, and TCM-ID are also provided for extensive research opportunities. License: HIT is strictly for academic use only. Any commercial application should contact us at zwcao@tongji.edu.cn

10.71606/coconut.cnpc0018

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.

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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

Phyto4Health

Phyto4Health is a comprehensive database focusing on medicinal plants native to Russia, addressing the need for specialized resources in phytochemical research. This valuable collection encompasses a wide array of biologically active compounds derived from plants recognized in the Russian Pharmacopoeia. The database provides detailed information on each phytocomponent, including physical-chemical properties and predicted biological activities determined through computational methods. Notably, Phyto4Health offers unique content when compared to similar databases from other countries, enhancing its value for researchers in the field. By consolidating this wealth of information into an easily accessible format, Phyto4Health facilitates the exploration of potential pharmacological applications for these natural compounds. Researchers can freely access this resource online, opening new avenues for drug discovery and development based on Russia's rich botanical heritage.

10.71606/coconut.cnpc0058

InterBioScreen Ltd

InterBioScreen Ltd's Natural Compound collection is globally recognized for its vast size, serving as a key resource for screening programs. Initially sourced from research institutes in the former Soviet Union, the NC collection has expanded to include natural products from Asia, Latin America, and Europe. The collection comprises a diverse range of compounds, including strictly natural compounds, derivatives, and mimetics. The majority of compounds originate from plants, with smaller percentages from microorganisms, marine species, and other sources. All compounds are rigorously analyzed to ensure high purity and structural accuracy. License: Chemical Vendor Catalogue (no direct license given)

10.71606/coconut.cnpc0022

NCI DTP data

The National Cancer Institute Developmental Therapeutics Program (NCI/DTP) is a valuable resource for cancer researchers and drug developers. This program, accessible through its website at dtp.cancer.gov, offers a wide array of compounds for use in various research endeavors. These compounds play a crucial role in advancing our understanding of cancer biology and the development of potential new therapies. The NCI/DTP's contribution to the scientific community is significant, as it provides researchers with essential tools for their investigations. By making these compounds available, the program facilitates numerous studies, including those presented in posters, manuscripts, and presentations. This repository of compounds serves as a foundation for many groundbreaking discoveries in the field of cancer research, supporting the ongoing efforts to combat this complex disease. License: National Cancer Institute Developmental Therapeutics Program (NCI/DTP). No specific information provided.

10.71606/coconut.cnpc0028

ETM (Ethiopian Traditional Medicine) DB

The ETM-DB (Ethiopian Traditional Medicine Database) is a comprehensive dataset that includes detailed information on 1054 Ethiopian medicinal herbs and their 1465 traditional therapeutic uses. It contains data on 573 multi-herb prescriptions, 4285 compounds, 11,621 human target genes/proteins, covering various relationships such as herb-phenotype, prescription-herb, herb-compound, compound-phenotype, compound-gene/protein, and phenotype-gene/protein interactions. Physicochemical and ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties of the compounds were predicted using cheminformatics tools. Additionally, drug-likeness properties were evaluated, resulting in 876 compounds with acceptable drug-likeness out of the 4080 that passed initial curation. This dataset aims to facilitate drug discovery and development from Ethiopian natural products by providing structured and interconnected data on traditional herbal medicine and their bioactive compounds. License: Freely Accessible no License information

10.71606/coconut.cnpc0013

NPEdia

RIKEN Natural Products Encyclopedia (RIKEN NPEdia) is a comprehensive natural products database developed as part of the RIKEN Natural Products Depository (RIKEN NPDepo) chemical resource bank. This database primarily catalogs secondary metabolites isolated from diverse organisms such as actinomycetes, fungi, and plants. Each entry in NPEdia provides detailed information including molecular structure, origin, and various properties of the compounds. The database offers functionality for searching compounds, registering new data, and facilitating a compound-order system. Future plans include integrating metabolites with metabolic pathway maps, protein-protein interaction maps, and chemical genomics maps. NPEdia aims to serve as a valuable resource for researchers across various fields, offering a user-friendly interface and comprehensive information. For the most up-to-date information and details about NPEdia, interested parties can visit the official website. License: No Licensing information (Cite paper)

10.71606/coconut.cnpc0033

Watermelon

The Watermelon Database presents a comprehensive catalog of small molecules found in watermelon (Citrullus lanatus), a widely consumed and nutritionally valuable vegetable crop. This resource compiles information on phytochemicals present in various parts of the watermelon plant, including the flesh, seeds, leaves, roots, and rind. The database provides detailed information for each compound, such as chemical classes, molecular properties, and structural data. By offering a precise inventory of watermelon's chemical composition, this catalog supports research in precision nutrition and plant breeding efforts aimed at developing varieties with enhanced phytochemical profiles. Furthermore, this accessible collection of natural products serves as a valuable tool for researchers across multiple disciplines, including nutrition, cheminformatics, bioinformatics, and drug development, contributing to a deeper understanding of watermelon's nutritional value and potential health benefits.

10.71606/coconut.cnpc0060

Super Natural II

Super Natural II is a comprehensive natural product database that serves as a valuable resource for drug discovery and development. This updated version significantly expands upon its predecessor, offering a vast collection of natural compounds along with their structural and physicochemical properties. The database facilitates the exploration of topological pharmacophore patterns shared between natural products and commercial drugs, contributing to a deeper understanding of their potential therapeutic applications. Super Natural II provides users with advanced search capabilities, including template-based similarity searches and substructure queries. Additionally, it offers predicted toxicity information for many compounds and includes vendor details for easy sourcing. The database also integrates pathway information related to the synthesis and degradation of natural products, as well as insights into their mechanisms of action compared to structurally similar drugs and their target proteins. By consolidating this wealth of information into a freely accessible platform, Super Natural II addresses the challenges of scattered or restricted natural product data, supporting researchers in their quest for novel drug candidates inspired by nature. License: No Licensing information (Cite paper)

10.71606/coconut.cnpc0044

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C6H10O7
  • Mol. Weight 194.04265
  • Total atom number : 23
  • Heavy atom number : 13
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 1
  • Minimal number of rings : 1
  • Formal Charge : 23
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 2.02
  • Alogp : -3.13
  • TopoPSA : 127.45
  • Fsp3 : 0.83
  • Hydrogen Bond Acceptor Count : 6
  • Hydrogen Bond Donor Count : 5
  • Lipinski Hydrogen Bond Acceptor Count : 6
  • Lipinski Hydrogen Bond Donor Count : 5
  • Lipinski RO5 Violations : 0
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