CNP0233707.0

5,7-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one

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).
1.67
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
756.21129
Mol. Formula
C33H40O20

Representations

Molecular details

COCONUT id
CNP0233707.0
Name
-
IUPAC name
5,7-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one
InChI
InChI=1S/C33H40O20/c1-10-19(39)23(43)25(45)31(47-10)53-30-28(51-32-26(46)24(44)20(40)16(8-34)49-32)21(41)17(9-35)50-33(30)52-29-22(42)18-14(38)6-13(37)7-15(18)48-27(29)11-2-4-12(36)5-3-11/h2-7,10,16-17,19-21,23-26,28,30-41,43-46H,8-9H2,1H3
InChIKey
ZOSYTGZBPSTVGJ-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
Murcko Framework
O1c2ccccc2CC(OC3OCCC(OC4OCCCC4)C3OC5OCCCC5)=C1c6ccccc6

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

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

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

VietHerb

VIETHERB is a comprehensive database of Vietnamese traditional medicinal herbs. It aims to organize and digitize information that was previously scattered across handwritten records and text-based systems. The database provides detailed data on various herb species, including their metabolites, therapeutic effects, morphological characteristics, and geographical distributions. VIETHERB serves as a valuable resource for researchers, practitioners, and others interested in traditional Vietnamese medicine. Users can easily search for specific herbs using scientific names or explore connections between different species based on shared attributes. This centralized repository of herbal knowledge supports efforts to modernize traditional medicine, aids in drug discovery research, and contributes to the conservation of plant biodiversity. By making this wealth of information readily accessible, VIETHERB facilitates the study, evaluation, and potential integration of Vietnamese herbal remedies with modern medical practices. License: No Licensing information (Cite paper)

10.71606/coconut.cnpc0051

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

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C33H40O20
  • Mol. Weight 756.21129
  • Total atom number : 93
  • Heavy atom number : 53
  • Aromatic Ring Count : 3
  • Rotatable Bond count : 9
  • Minimal number of rings : 6
  • Formal Charge : 93
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.67
  • Alogp : -3.57
  • TopoPSA : 328.35
  • Fsp3 : 0.55
  • Hydrogen Bond Acceptor Count : 20
  • Hydrogen Bond Donor Count : 12
  • Lipinski Hydrogen Bond Acceptor Count : 20
  • Lipinski Hydrogen Bond Donor Count : 12
  • Lipinski RO5 Violations : 3
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
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