CNP0017517.0

2-[[6-[1-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,5-dimethyl-hex-4-enoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-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).
2.15
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
1108.60294
Mol. Formula
C54H92O23

Representations

Molecular details

COCONUT id
CNP0017517.0
Name
-
IUPAC name
2-[[6-[1-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,5-dimethyl-hex-4-enoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol
InChI
InChI=1S/C54H92O23/c1-22(2)11-10-14-54(9,77-48-43(69)39(65)36(62)29(74-48)21-70-46-41(67)37(63)33(59)23(3)71-46)24-12-15-53(8)32(24)25(57)17-31-51(6)18-26(58)45(50(4,5)30(51)13-16-52(31,53)7)76-49-44(40(66)35(61)28(20-56)73-49)75-47-42(68)38(64)34(60)27(19-55)72-47/h11,23-49,55-69H,10,12-21H2,1-9H3
InChIKey
CAAOMOFPVWUJTP-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CC(C)=CCCC(C)(OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CC(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C
Murcko Framework
O1CCCCC1OCC2OC(OCC3CCC4C3CCC5C6CCC(OC7OCCCC7OC8OCCCC8)CC6CCC45)CCC2

Chemical classification

NP Classification

References

Citations

No citations

Collections

CMAUP (cCollective molecular activities of useful plants)

CMAUP, the Collective Molecular Activities of Useful Plants database, provides comprehensive insights into the multi-target activities of diverse plant species. It details the collective landscapes of multiple targets, activity levels, and regulated biological pathways, processes, and diseases for over 5,000 plants. These landscapes are derived from extensive data on plant ingredients active against various targets. This freely accessible resource allows users to search and explore the complex interactions between plants and their biological effects, aiding mechanistic studies and expanding potential applications. License: If you use the database in your research, please cite: (https://bidd.group/CMAUP)

10.71606/coconut.cnpc0011

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

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C54H92O23
  • Mol. Weight 1108.60294
  • Total atom number : 169
  • Heavy atom number : 77
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 15
  • Minimal number of rings : 8
  • Formal Charge : 169
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 2.15
  • Alogp : -2.20
  • TopoPSA : 377.29
  • Fsp3 : 0.96
  • Hydrogen Bond Acceptor Count : 23
  • Hydrogen Bond Donor Count : 15
  • Lipinski Hydrogen Bond Acceptor Count : 23
  • Lipinski Hydrogen Bond Donor Count : 15
  • Lipinski RO5 Violations : 3
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
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