CNP0169627.0

[2-[[6,16-dihydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-14-yl]oxy]-5-hydroxy-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-4-yl] acetate

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).
2.63
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
928.46678
Mol. Formula
C46H72O19

Representations

Molecular details

COCONUT id
CNP0169627.0
Name
-
IUPAC name
[2-[[6,16-dihydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-14-yl]oxy]-5-hydroxy-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-4-yl] acetate
InChI
InChI=1S/C46H72O19/c1-19(17-58-41-37(55)36(54)34(52)30(16-47)62-41)9-12-46(57)20(2)32-29(65-46)15-27-25-8-7-23-13-24(49)14-31(45(23,6)26(25)10-11-44(27,32)5)63-43-40(39(61-22(4)48)28(50)18-59-43)64-42-38(56)35(53)33(51)21(3)60-42/h7,20-21,24-43,47,49-57H,1,8-18H2,2-6H3
InChIKey
FYZJDJAKMQCQKL-UHFFFAOYSA-N
Canonical SMILES (RDKit)
C=C(CCC1(O)OC2CC3C4CC=C5CC(O)CC(OC6OCC(O)C(OC(C)=O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
Murcko Framework
O1CCCCC1OCCCCC2OC3CC4C5CC=C6CCCC(OC7OCCCC7OC8OCCCC8)C6C5CCC4C3C2

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

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

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 : C46H72O19
  • Mol. Weight 928.46678
  • Total atom number : 137
  • Heavy atom number : 65
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 12
  • Minimal number of rings : 8
  • Formal Charge : 137
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 2.63
  • Alogp : -0.73
  • TopoPSA : 293.21
  • Fsp3 : 0.89
  • 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
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