CNP0359631.0

[2-[2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

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).
1.79
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
904.22734
Mol. Formula
C41H44O23

Representations

Molecular details

COCONUT id
CNP0359631.0
Name
-
IUPAC name
[2-[2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
InChI
InChI=1S/C41H44O23/c42-12-24-29(51)32(54)34(56)39(60-24)58-18-10-21(47)27-23(11-18)59-35(16-4-7-19(45)20(46)9-16)36(31(27)53)63-41-38(33(55)30(52)25(13-43)61-41)64-40-37(28(50)22(48)14-57-40)62-26(49)8-3-15-1-5-17(44)6-2-15/h1-11,22,24-25,28-30,32-34,37-48,50-52,54-56H,12-14H2
InChIKey
VZEXGWGJXZJLPY-UHFFFAOYSA-N
Canonical SMILES (RDKit)
O=C(C=CC1=CC=C(O)C=C1)OC1C(OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)OCC(O)C1O
Murcko Framework
O1c2cc(OC3OCCCC3)ccc2CC(OC4OCCCC4OC5OCCCC5OCC=Cc6ccccc6)=C1c7ccccc7

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

NPEdia

RIKEN Natural Products Encyclopedia (RIKEN NPEdia) is a comprehensive natural products database developed as part of the RIKEN Natural Products Depository (RIKEN NPDepo) chemical resource bank. This database primarily catalogs secondary metabolites isolated from diverse organisms such as actinomycetes, fungi, and plants. Each entry in NPEdia provides detailed information including molecular structure, origin, and various properties of the compounds. The database offers functionality for searching compounds, registering new data, and facilitating a compound-order system. Future plans include integrating metabolites with metabolic pathway maps, protein-protein interaction maps, and chemical genomics maps. NPEdia aims to serve as a valuable resource for researchers across various fields, offering a user-friendly interface and comprehensive information. For the most up-to-date information and details about NPEdia, interested parties can visit the official website. License: No Licensing information (Cite paper)

10.71606/coconut.cnpc0033

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C41H44O23
  • Mol. Weight 904.22734
  • Total atom number : 108
  • Heavy atom number : 64
  • Aromatic Ring Count : 4
  • Rotatable Bond count : 12
  • Minimal number of rings : 7
  • Formal Charge : 108
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.79
  • Alogp : -2.63
  • TopoPSA : 374.88
  • Fsp3 : 0.42
  • Hydrogen Bond Acceptor Count : 23
  • Hydrogen Bond Donor Count : 13
  • Lipinski Hydrogen Bond Acceptor Count : 23
  • Lipinski Hydrogen Bond Donor Count : 13
  • Lipinski RO5 Violations : 3
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
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