CNP0233323.0

Anthraquinone base + 2O, MeOH, O-Hex-Pen

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).
1.82
Annotation Level
★ ★ ★ ☆ ☆
Mol. Weight
564.14791
Mol. Formula
C26H28O14

Representations

Molecular details

COCONUT id
CNP0233323.0
Name
Anthraquinone base + 2O, MeOH, O-Hex-Pen
IUPAC name
1-hydroxy-2-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxytetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-anthracene-9,10-dione
InChI
InChI=1S/C26H28O14/c27-6-12-14(5-11-16(19(12)31)18(30)10-4-2-1-3-9(10)17(11)29)39-26-24(36)22(34)21(33)15(40-26)8-38-25-23(35)20(32)13(28)7-37-25/h1-5,13,15,20-28,31-36H,6-8H2
InChIKey
NVKNRXOMCYTFJF-UHFFFAOYSA-N
Canonical SMILES (RDKit)
O=C1C2=CC=CC=C2C(=O)C2=C1C=C(OC1OC(COC3OCC(O)C(O)C3O)C(O)C(O)C1O)C(CO)=C2O
Murcko Framework
O(c1ccc2c(c1)Cc3ccccc3C2)C4OC(COC5OCCCC5)CCC4
Synonyms
  • 1-hydroxy-2-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxytetrahydropy

Chemical classification

NP Classification

References

Citations

No citations

Collections

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

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

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

AnalytiCon Discovery NPs

AnalytiCon's natural product database showcases their expertise in natural product chemistry. Since the turn of the millennium, they have successfully isolated a vast array of different natural products, all with high purity and fully elucidated chemical structures. AnalytiCon presently offers a substantial collection of diverse natural products, with their library continuously expanding each year. A significant portion of these newly isolated compounds are novel, highlighting the company's innovative approach. What sets AnalytiCon's substance library apart is its unique composition, featuring a high proportion of microbial substances that are exclusively accessible to the company. This distinctive database not only demonstrates AnalytiCon's proficiency in the field but also provides an invaluable resource for researchers and industries relying on natural product chemistry. License: Not specified

10.71606/coconut.cnpc0004

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

TPPT (Toxic Plants–PhytoToxins)

The Toxic Plants–PhytoToxins (TPPT) database is a new, freely accessible resource containing information on phytotoxins of potential ecotoxicological relevance in Central Europe. This comprehensive database links a large number of phytotoxins to numerous plant species, providing detailed biological and chemical information as well as estimated properties. TPPT summarizes phytotoxin patterns across plant species, offering valuable insights into their occurrence, environmental behavior, and toxicity. The database highlights that phytotoxins, which are toxic secondary metabolites produced by plants for defense, share similarities with anthropogenic micropollutants in terms of persistence and toxicity. Despite their widespread presence in the plant kingdom, including agricultural crops, phytotoxins are rarely included in environmental risk assessments. The TPPT database aims to address this gap by providing a systematic overview of these compounds. Evaluation using the database revealed that a significant portion of phytotoxins could be potential aquatic micropollutants, suggesting they should be incorporated into environmental investigations. License: No Licensing information (Cite paper)

10.71606/coconut.cnpc0048

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

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

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

Mitishamba database

Mitishamba Database is a comprehensive collection of chemical structures from natural products isolated from Kenyan plants. Developed and maintained by the University of Nairobi's Department of Chemistry, this database serves as a valuable resource for researchers and practitioners in various fields. The name "Mitishamba" is derived from Kiswahili, referring to traditional herbal medicine. The database contains detailed information about botanical sources, physicochemical properties, and biological activities of compounds found in Kenyan flora. Created to address the need for a centralized repository of chemical information, Mitishamba Database allows for easy access and virtual screening of natural products. This resource is particularly useful for natural products chemists, traditional herbalists, medicinal chemists, pharmacists, ethnobotanists, organic chemists, and drug designers. Users can search for phytochemical information on Kenyan plants, explore the biological activities of natural products, obtain physicochemical properties, download the entire database for virtual screening, and conduct text, structure, and functional group searches. License: No license information provided

10.71606/coconut.cnpc0026

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

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 : C26H28O14
  • Mol. Weight 564.14791
  • Total atom number : 68
  • Heavy atom number : 40
  • Aromatic Ring Count : 2
  • Rotatable Bond count : 6
  • Minimal number of rings : 5
  • Formal Charge : 68
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.82
  • Alogp : -2.70
  • TopoPSA : 232.90
  • Fsp3 : 0.46
  • Hydrogen Bond Acceptor Count : 14
  • Hydrogen Bond Donor Count : 8
  • Lipinski Hydrogen Bond Acceptor Count : 14
  • Lipinski Hydrogen Bond Donor Count : 8
  • Lipinski RO5 Violations : 3
2D
Anthraquinone base + 2O, MeOH, O-Hex-Pen
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
Report this compound
Request changes to this page

This website requires cookies, and the limited processing of your personal data in order to function. By using the site you are agreeing to this as outlined in our Privacy Notice and Terms of Use.