Natural Product: NPC322425

Natural Product ID:  NPC322425
Common Name:   Propynal
IUPAC Name:   prop-2-ynal
Synonyms:   Propiolaldehyde
Molecular Formula:   C3H2O
Standard InCHIKey:  IJNJLGFTSIAHEA-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H2O/c1-2-3-4/h1,3H
Canonical SMILES:  O=CC#C
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
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT4788 Individual Protein Aldehyde dehydrogenase 1A1 Rattus norvegicus Activity = 3.9 % 6541256
NPT2 Others Unspecified Inhibition = 43 % 458796
NPT2 Others Unspecified Inhibition = 45 % 458796
NPT2 Others Unspecified Inhibition = 32 % 458796

  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 NPC322425 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
0.7222 Intermediate Similarity NPC114586
0.7 Intermediate Similarity NPC1502
0.6842 Remote Similarity NPC146289
0.6667 Remote Similarity NPC237869
0.619 Remote Similarity NPC34153
0.6087 Remote Similarity NPC37479
0.5833 Remote Similarity NPC133819
0.5652 Remote Similarity NPC158440
0.56 Remote Similarity NPC164646

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC322425 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
NPD

Structure

External Identifiers

PubChem CID   12222
ChEMBL   CHEMBL722
ZINC  

Physicochemical Properties

Molecular Weight:  54.01
ALogP:  0.5725
MLogP:  1.68
XLogP:  0.276
# Rotatable Bonds:  0
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  4

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Similar NPs/Drugs