CNP0018657.0

[17-[1,5-dimethyl-4-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-hexyl]-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-15-yl] hydrogen sulfate

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).
2.56
Annotation Level
★ ★ ★ ☆ ☆
Mol. Weight
648.35433
Mol. Formula
C32H56O11S

Organisms (1)

Representations

Molecular details

COCONUT id
CNP0018657.0
Name
-
IUPAC name
[17-[1,5-dimethyl-4-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-hexyl]-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-15-yl] hydrogen sulfate
InChI
InChI=1S/C32H56O11S/c1-16(2)25(42-30-29(37)28(36)24(35)15-41-30)7-6-17(3)21-14-26(43-44(38,39)40)27-19-13-23(34)22-12-18(33)8-10-31(22,4)20(19)9-11-32(21,27)5/h16-30,33-37H,6-15H2,1-5H3,(H,38,39,40)
InChIKey
OKAHKEMGGOSBJG-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CC(C)C(CCC(C)C1CC(OS(=O)(=O)O)C2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)OC1OCC(O)C(O)C1O
Murcko Framework
O1CCCCC1OCCCCC2CCC3C2CCC4C5CCCCC5CCC34

Chemical classification

NP Classification

References

Citations

New steroid glycosides from the starfish Asterias rathbuni.

Ivanchina NV, Kicha AA, Kalinovsky AI, Dmitrenok PS, Prokofreva NG, Stonik VA.

DOI: 10.1021/np000572x

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

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

CMNPD

CMNPD, a comprehensive marine natural products database, has been developed to meet the growing need for accessible data resources in marine drug discovery. This open-access platform offers curated data on over 31,000 chemical entities, including their properties, biological activity, source organism information, and literature references. It functions as an integrated tool for various tasks, such as structure dereplication, lead compound discovery, data mining, and chemical ecology investigation. The database is freely available at [https://www.cmnpd.org](https://www.cmnpd.org) and aims to facilitate drug discovery from marine resources for both MNPs researchers and the broader scientific community.

10.71606/coconut.cnpc0062

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

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 : C32H56O11S
  • Mol. Weight 648.35433
  • Total atom number : 100
  • Heavy atom number : 44
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 9
  • Minimal number of rings : 5
  • Formal Charge : 100
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 2.56
  • Alogp : 2.67
  • TopoPSA : 183.21
  • Fsp3 : 1.00
  • Hydrogen Bond Acceptor Count : 10
  • Hydrogen Bond Donor Count : 6
  • Lipinski Hydrogen Bond Acceptor Count : 10
  • Lipinski Hydrogen Bond Donor Count : 6
  • Lipinski RO5 Violations : 2
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
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