CNP0287254.0

[6-[(17-acetyl-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-5-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-tetrahydropyran-3-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).
1.92
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
1346.42135
Mol. Formula
C53H86O33S3

Representations

Molecular details

COCONUT id
CNP0287254.0
Name
-
IUPAC name
[6-[(17-acetyl-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-5-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-tetrahydropyran-3-yl] hydrogen sulfate
InChI
InChI=1S/C53H86O33S3/c1-21(54)23-11-15-53(7)25-9-10-30-50(3,4)31(13-14-51(30,5)24(25)12-16-52(23,53)6)81-48-43(35(59)29(18-75-48)86-89(70,71)72)85-49-44(84-45-36(60)32(56)26(55)17-74-45)37(61)40(22(2)78-49)82-47-39(63)42(34(58)28(80-47)20-77-88(67,68)69)83-46-38(62)41(73-8)33(57)27(79-46)19-76-87(64,65)66/h12,22-23,25-49,55-63H,9-11,13-20H2,1-8H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)
InChIKey
YOKKWAMWHXWVML-UHFFFAOYSA-N
Canonical SMILES (RDKit)
COC1C(O)C(COS(=O)(=O)O)OC(OC2C(O)C(COS(=O)(=O)O)OC(OC3C(C)OC(OC4C(OC5CCC6(C)C7=CCC8(C)C(C(C)=O)CCC8(C)C7CCC6C5(C)C)OCC(OS(=O)(=O)O)C4O)C(OC4OCC(O)C(O)C4O)C3O)C2O)C1O
Murcko Framework
O1CCCCC1OC2CCOC(OC3COC(OC4CCCOC4OC5CCC6C7=CCC8CCCC8C7CCC6C5)C(OC9OCCCC9)C3)C2

Chemical classification

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

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

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

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C53H86O33S3
  • Mol. Weight 1346.42135
  • Total atom number : 175
  • Heavy atom number : 89
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 20
  • Minimal number of rings : 9
  • Formal Charge : 175
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.92
  • Alogp : -2.90
  • TopoPSA : 491.47
  • Fsp3 : 0.94
  • Hydrogen Bond Acceptor Count : 30
  • Hydrogen Bond Donor Count : 12
  • Lipinski Hydrogen Bond Acceptor Count : 30
  • Lipinski Hydrogen Bond Donor Count : 12
  • Lipinski RO5 Violations : 3
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
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