Natural Product: NPC235432

Natural Product ID:  NPC235432
Common Name:   3-Methylsulfanyl-2-Oxo-Propionaldehyde Oxime
IUPAC Name:   (1E)-1-hydroxyimino-3-methylsulfanylpropan-2-one
Synonyms:  
Molecular Formula:   C4H7NO2S
Standard InCHIKey:  UJQBJDWFMFBDLF-GORDUTHDSA-N
Standard InCHI:  InChI=1S/C4H7NO2S/c1-8-3-4(6)2-5-7/h2,7H,3H2,1H3/b5-2+
Canonical SMILES:  CSCC(=O)/C=N/O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO11045 Paederia scandens Species Rubiaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT29 Organism Rattus norvegicus Rattus norvegicus LD50 > 1000 mg/kg 3351852

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC235432 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.6098 Remote Similarity NPC60250

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC235432 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.5714 Remote Similarity NPD8869 Approved

Structure

External Identifiers

PubChem CID   44377758
ChEMBL   CHEMBL167567
ZINC  

Physicochemical Properties

Molecular Weight:  133.02
ALogP:  0.6373
MLogP:  1.46
XLogP:  0.406
# Rotatable Bonds:  5
Polar Surface Area:  74.96
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  8

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs