CNP0257811.0

3,4-bis[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl]tetrahydrofuran-2-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).
1.32
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
682.24729
Mol. Formula
C32H42O16

Representations

Molecular details

COCONUT id
CNP0257811.0
Name
-
IUPAC name
3,4-bis[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl]tetrahydrofuran-2-one
InChI
InChI=1S/C32H42O16/c1-42-20-9-14(3-5-18(20)45-31-28(39)26(37)24(35)22(11-33)47-31)7-16-13-44-30(41)17(16)8-15-4-6-19(21(10-15)43-2)46-32-29(40)27(38)25(36)23(12-34)48-32/h3-6,9-10,16-17,22-29,31-40H,7-8,11-13H2,1-2H3
InChIKey
UONVANCRWOWWAY-UHFFFAOYSA-N
Canonical SMILES (RDKit)
COC1=CC(CC2COC(=O)C2CC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C2)=CC=C1OC1OC(CO)C(O)C(O)C1O
Murcko Framework
O1CC(Cc2ccc(OC3OCCCC3)cc2)C(C1)Cc4ccc(OC5OCCCC5)cc4

Chemical classification

NP Classification

References

Citations

No citations

Collections

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

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

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 : C32H42O16
  • Mol. Weight 682.24729
  • Total atom number : 90
  • Heavy atom number : 48
  • Aromatic Ring Count : 2
  • Rotatable Bond count : 12
  • Minimal number of rings : 5
  • Formal Charge : 90
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.32
  • Alogp : -2.36
  • TopoPSA : 243.52
  • Fsp3 : 0.59
  • Hydrogen Bond Acceptor Count : 16
  • Hydrogen Bond Donor Count : 8
  • Lipinski Hydrogen Bond Acceptor Count : 16
  • Lipinski Hydrogen Bond Donor Count : 8
  • Lipinski RO5 Violations : 3
2D
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.