CNP0114250.0

2-[2-[4,5-dihydroxy-2-[[18-hydroxy-22-methoxy-5,20-dimethyl-19-(2-methylprop-1-enyl)-17,21-dioxahexacyclo[14.6.1.0^{1,14}.0^{4,13}.0^{5,10}.0^{20,23}]tricos-10-en-8-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol

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).
2.28
Annotation Level
☆ ☆ ☆ ☆
Mol. Weight
928.46678
Mol. Formula
C46H72O19

Representations

Molecular details

COCONUT id
CNP0114250.0
Name
-
IUPAC name
2-[2-[4,5-dihydroxy-2-[[18-hydroxy-22-methoxy-5,20-dimethyl-19-(2-methylprop-1-enyl)-17,21-dioxahexacyclo[14.6.1.0^{1,14}.0^{4,13}.0^{5,10}.0^{20,23}]tricos-10-en-8-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
InChI
InChI=1S/C46H72O19/c1-18(2)13-25-39(56)60-26-15-24-22-8-7-20-14-21(9-11-44(20,4)23(22)10-12-46(24)38(26)45(25,5)65-43(46)57-6)59-41-36(33(53)30(50)27(16-47)61-41)64-42-37(34(54)31(51)28(17-48)62-42)63-40-35(55)32(52)29(49)19(3)58-40/h7,13,19,21-43,47-56H,8-12,14-17H2,1-6H3
InChIKey
PNUNKZGUVIXIDS-UHFFFAOYSA-N
Canonical SMILES (RDKit)
COC1OC2(C)C(C=C(C)C)C(O)OC3CC4C5CC=C6CC(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC14C32
Murcko Framework
O1CCCCC1OC2CCCOC2OC3CCCOC3OC4CC5=CCC6C(CCC78COC9CCOC(CC67)C98)C5CC4

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

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

SANCDB

SANCDB is a pioneering South African natural compound database, representing a significant advancement in natural products research within the country. This curated and fully-referenced resource contains detailed information on natural products extracted from indigenous sources, compiled from various academic publications. The database features a user-friendly web interface that facilitates easy searching and browsing of compounds. Each entry in SANCDB is meticulously linked to its original source, ensuring transparency and credibility. Additionally, the platform incorporates a submission system, enabling researchers to contribute their own findings, thus fostering collaborative growth of the database. As the first of its kind in Africa, SANCDB aims to bolster in silico screening of South African natural products for drug discovery purposes. This freely accessible resource marks a crucial step towards establishing a community-driven platform to enhance natural products research in South Africa, with potential to significantly impact the field of drug discovery.

10.71606/coconut.cnpc0039

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 : C46H72O19
  • Mol. Weight 928.46678
  • Total atom number : 137
  • Heavy atom number : 65
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 10
  • Minimal number of rings : 9
  • Formal Charge : 137
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 2.28
  • Alogp : -0.92
  • TopoPSA : 285.37
  • Fsp3 : 0.91
  • Hydrogen Bond Acceptor Count : 19
  • Hydrogen Bond Donor Count : 10
  • Lipinski Hydrogen Bond Acceptor Count : 19
  • Lipinski Hydrogen Bond Donor Count : 10
  • Lipinski RO5 Violations : 3
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D