CNP0290590.0

2-(hydroxymethyl)-1-[(3,4,5-trihydroxy-6-methoxy-tetrahydropyran-2-yl)methyl]piperidine-3,4,5-triol

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).
1.80
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
339.15293
Mol. Formula
C13H25NO9

Representations

Molecular details

COCONUT id
CNP0290590.0
Name
-
IUPAC name
2-(hydroxymethyl)-1-[(3,4,5-trihydroxy-6-methoxy-tetrahydropyran-2-yl)methyl]piperidine-3,4,5-triol
InChI
InChI=1S/C13H25NO9/c1-22-13-12(21)11(20)10(19)7(23-13)3-14-2-6(16)9(18)8(17)5(14)4-15/h5-13,15-21H,2-4H2,1H3
InChIKey
UEZIBPZHJNOZNX-UHFFFAOYSA-N
Canonical SMILES (RDKit)
COC1OC(CN2CC(O)C(O)C(O)C2CO)C(O)C(O)C1O
Murcko Framework
O1CCCCC1CN2CCCCC2

Chemical classification

NP Classification

References

Citations

No citations

Collections

ChEMBL NPs

ChEMBL is an open large-scale bioactivity database previously described in the 2012 and 2014 Nucleic Acids Research Database Issues. Since then, alongside the continued extraction of data from the medicinal chemistry literature, new sources of bioactivity data have also been added to the database. These include: deposited data sets from neglected disease screening; crop protection data; drug metabolism and disposition data and bioactivity data from patents. A number of improvements and new features have also been incorporated. These include the annotation of assays and targets using ontologies, the inclusion of targets and indications for clinical candidates, addition of metabolic pathways for drugs and calculation of structural alerts.

10.71606/coconut.cnpc0009

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C13H25NO9
  • Mol. Weight 339.15293
  • Total atom number : 48
  • Heavy atom number : 23
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 4
  • Minimal number of rings : 2
  • Formal Charge : 48
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.80
  • Alogp : -4.80
  • TopoPSA : 163.31
  • Fsp3 : 1.00
  • Hydrogen Bond Acceptor Count : 10
  • Hydrogen Bond Donor Count : 7
  • Lipinski Hydrogen Bond Acceptor Count : 10
  • Lipinski Hydrogen Bond Donor Count : 7
  • Lipinski RO5 Violations : 1
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
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