CNP0426245.0

[17-acetyl-6-[4-[5-[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-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).
1.62
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
1306.51359
Mol. Formula
C56H90O32S

Representations

Molecular details

COCONUT id
CNP0426245.0
Name
-
IUPAC name
[17-acetyl-6-[4-[5-[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
InChI
InChI=1S/C56H90O32S/c1-18(59)24-7-8-25-23-14-28(27-13-22(88-89(73,74)75)9-11-56(27,6)26(23)10-12-55(24,25)5)80-51-43(71)46(34(62)20(3)78-51)85-53-47(86-49-41(69)38(66)32(60)19(2)77-49)37(65)31(17-76-53)83-54-48(40(68)36(64)30(16-58)82-54)87-52-44(72)45(33(61)21(4)79-52)84-50-42(70)39(67)35(63)29(15-57)81-50/h10,19-25,27-54,57-58,60-72H,7-9,11-17H2,1-6H3,(H,73,74,75)
InChIKey
VCTMMUDSOWIZKA-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CC(=O)C1CCC2C3CC(OC4OC(C)C(O)C(OC5OCC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C
Murcko Framework
O1CCCCC1OC2CCOC(OC3CCCOC3OC4COC(OC5CCOC(OC6CC7C(=CCC8CCCC78)C9CCCCC69)C5)C(OC%10OCCCC%10)C4)C2

Chemical classification

NP Classification

References

Citations

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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.

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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.

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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)

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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)

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Stereochemical Variants

Molecular Properties

  • Mol. Formula : C56H90O32S
  • Mol. Weight 1306.51359
  • Total atom number : 179
  • Heavy atom number : 89
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 17
  • Minimal number of rings : 10
  • Formal Charge : 179
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.62
  • Alogp : -6.02
  • TopoPSA : 494.88
  • Fsp3 : 0.95
  • Hydrogen Bond Acceptor Count : 31
  • Hydrogen Bond Donor Count : 16
  • Lipinski Hydrogen Bond Acceptor Count : 31
  • Lipinski Hydrogen Bond Donor Count : 16
  • Lipinski RO5 Violations : 3
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
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