CNP0154318.0

18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.0^{1,17}]icosa-3,7,11,14-tetraene-2,20-dione

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).
2.44
Annotation Level
★ ★ ★ ☆ ☆
Mol. Weight
482.29333
Mol. Formula
C32H38N2O2

Organisms (2)

Representations

Molecular details

COCONUT id
CNP0154318.0
Name
-
IUPAC name
18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.0^{1,17}]icosa-3,7,11,14-tetraene-2,20-dione
InChI
InChI=1S/C32H38N2O2/c1-20-10-5-8-15-29(35)32-25(12-9-11-21(2)16-20)17-22(3)23(4)30(32)28(34-31(32)36)18-24-19-33-27-14-7-6-13-26(24)27/h6-9,12-17,19,21,23,25,28,30,33H,5,10-11,18H2,1-4H3,(H,34,36)
InChIKey
PAFRQNXHHHYHMF-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CC1=CC(C)CC=CC2C=C(C)C(C)C3C(CC4=CNC5=CC=CC=C45)NC(=O)C23C(=O)C=CCC1
Murcko Framework
c1ccc2c(c1)[nH]cc2CC3NCC45CC=CCCC=CCCC=CC5C=CCC34

Chemical classification

NP Classification

References

Citations

Chaetoglobosins Q, R, and T, three further new metabolites from Chaetomium globosum.

Jiao W, Feng Y, Blunt JW, Cole AL, Munro MH.

DOI: 10.1021/np030460g

Lens.org

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

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

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

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

Tautomers

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C32H38N2O2
  • Mol. Weight 482.29333
  • Total atom number : 74
  • Heavy atom number : 36
  • Aromatic Ring Count : 2
  • Rotatable Bond count : 2
  • Minimal number of rings : 5
  • Formal Charge : 74
  • Contains Sugar : False
  • Contains Ring Sugars : False
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 2.44
  • Alogp : 6.47
  • TopoPSA : 61.96
  • Fsp3 : 0.44
  • Hydrogen Bond Acceptor Count : 2
  • Hydrogen Bond Donor Count : 2
  • Lipinski Hydrogen Bond Acceptor Count : 2
  • Lipinski Hydrogen Bond Donor Count : 2
  • Lipinski RO5 Violations : 1

Contributors

1
COCONUT Curator
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