CNP0075820.0

6,9,12-Eicosatriensaure

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).
1.08
Annotation Level
☆ ☆ ☆
Mol. Weight
306.25588
Mol. Formula
C20H34O2

Representations

Molecular details

COCONUT id
CNP0075820.0
Name
6,9,12-Eicosatriensaure
IUPAC name
icosa-6,9,12-trienoic acid
InChI
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h8-9,11-12,14-15H,2-7,10,13,16-19H2,1H3,(H,21,22)
InChIKey
NBMLMSKCRDAYOE-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CCCCCCCC=CCC=CCC=CCCCCC(=O)O
Murcko Framework
None

Chemical classification

NP Classification

References

Citations

No citations

Collections

ZINC NP

Subset of Natural Products from ZINC 15 database.

10.71606/coconut.cnpc0052

HIM (Herbal Ingredients in-vivo Metabolism database)

The Herbal Ingredients' Metabolites (HIM) database is the most comprehensive collection of in-vivo metabolism information for active herbal ingredients. It includes detailed data on 361 herbal ingredients and their 1104 corresponding in-vivo metabolites derived from 673 reputable herbs. The dataset encompasses information on bioactivity, organ and tissue distribution, toxicity, ADME (absorption, distribution, metabolism, and excretion), and clinical research profiles of these metabolites. The database integrates various tools for structural similarity, substructure search, and Lipinski's Rule of Five. It also includes links to external databases such as PubChem, PubMed, TCM-ID (Traditional Chinese Medicine Information Database), and HIT (Herbal Ingredients’ Targets Database). License: HIM is strictly for academic use only. Any commercial application should contact us at zwcao@tongji.edu.cn

10.71606/coconut.cnpc0017

Molecular Properties

  • Mol. Formula : C20H34O2
  • Mol. Weight 306.25588
  • Total atom number : 56
  • Heavy atom number : 22
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 15
  • Minimal number of rings : 0
  • Formal Charge : 56
  • Contains Sugar : False
  • Contains Ring Sugars : False
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.08
  • Alogp : 6.44
  • TopoPSA : 37.30
  • Fsp3 : 0.65
  • Hydrogen Bond Acceptor Count : 1
  • Hydrogen Bond Donor Count : 1
  • Lipinski Hydrogen Bond Acceptor Count : 1
  • Lipinski Hydrogen Bond Donor Count : 1
  • Lipinski RO5 Violations : 1

Contributors

1
COCONUT Curator