Natural Product: NPC272690

Natural Product ID:  NPC272690
Common Name:   2-Hydroxypropanenitrile
IUPAC Name:   2-hydroxypropanenitrile
Synonyms:  
Molecular Formula:   C3H5NO
Standard InCHIKey:  WOFDVDFSGLBFAC-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3
Canonical SMILES:  CC(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
NPO310 Flos mume Species Lycaenidae Eukaryota TCMID*
NPO28679 Prunus mume Species Rosaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 61644.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 48557.7 nM PubChem BioAssay data set

  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 NPC272690 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
0.7308 Intermediate Similarity NPC58351
0.7083 Intermediate Similarity NPC163707
0.6538 Remote Similarity NPC299484
0.6452 Remote Similarity NPC141902
0.6296 Remote Similarity NPC39977
0.6087 Remote Similarity NPC2724
0.6071 Remote Similarity NPC114270
0.6071 Remote Similarity NPC245688
0.6 Remote Similarity NPC311000
0.5862 Remote Similarity NPC88887
0.5862 Remote Similarity NPC140389
0.5862 Remote Similarity NPC232554
0.5862 Remote Similarity NPC190797
0.5667 Remote Similarity NPC560

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC272690 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
0.7083 Intermediate Similarity NPD8224 Approved
0.6071 Remote Similarity NPD8225 Phase 3
0.6 Remote Similarity NPD8223 Approved
0.5926 Remote Similarity NPD8196 Approved

Structure

External Identifiers

PubChem CID   6572
ChEMBL   CHEMBL3559764
ZINC  

Physicochemical Properties

Molecular Weight:  71.04
ALogP:  -0.5314
MLogP:  1.57
XLogP:  -0.48
# Rotatable Bonds:  2
Polar Surface Area:  44.02
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  5

Download Data

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Similar NPs/Drugs