CNP0088994.0

N-[1-[[5-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-2-hydroxy-heptadec-3-enyl]icosanamide

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).
0.83
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
1282.81254
Mol. Formula
C64H118N2O23

Representations

Molecular details

COCONUT id
CNP0088994.0
Name
-
IUPAC name
N-[1-[[5-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-2-hydroxy-heptadec-3-enyl]icosanamide
InChI
InChI=1S/C64H118N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(73)66-42(43(72)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-82-62-56(80)53(77)59(46(38-69)85-62)88-64-57(81)54(78)58(47(39-70)86-64)87-61-49(65-41(3)71)60(51(75)45(37-68)83-61)89-63-55(79)52(76)50(74)44(36-67)84-63/h32,34,42-47,49-64,67-70,72,74-81H,4-31,33,35-40H2,1-3H3,(H,65,71)(H,66,73)
InChIKey
PARSTZCBJLHNFB-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(C)=O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC
Murcko Framework
O1CCCC(OC2OCC(OC3OCCC(OC4OCCCC4)C3)CC2)C1

Chemical classification

NP Classification

References

Citations

No citations

Collections

FooDB

FooDB is a resource for information on food constituents, chemistry and biology. It contains information on many constituents that give foods their flavour, color, taste, texture and aroma. FooDB is offered as a freely available resource. However, using and redistributing the data for commercial purposes requires permission from the authors and acknowledgment of the source.

10.71606/coconut.cnpc0015

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)

10.71606/coconut.cnpc0044

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C64H118N2O23
  • Mol. Weight 1282.81254
  • Total atom number : 207
  • Heavy atom number : 89
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 47
  • Minimal number of rings : 4
  • Formal Charge : 207
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 0.83
  • Alogp : 2.56
  • TopoPSA : 395.03
  • Fsp3 : 0.94
  • 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

Contributors

1
COCONUT Curator
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