Natural Product: NPC51067

Natural Product ID:  NPC51067
Common Name:   Pent-2-Enenitrile
IUPAC Name:   pent-2-enenitrile
Synonyms:  
Molecular Formula:   C5H7N
Standard InCHIKey:  ISBHMJZRKAFTGE-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3
Canonical SMILES:  CCC=CC#N
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
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota TM-MC*
NPO18046 Mosla chinensis Species Lamiaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 1685.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9393.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 30 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 52824.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 475 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 939.4 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 NPC51067 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
1.0 High Similarity NPC19070
1.0 High Similarity NPC225191
0.9231 High Similarity NPC179860
0.7742 Intermediate Similarity NPC13217
0.5938 Remote Similarity NPC288991
0.5938 Remote Similarity NPC262789
0.5938 Remote Similarity NPC64176
0.5938 Remote Similarity NPC138325
0.5926 Remote Similarity NPC225855
0.5758 Remote Similarity NPC34671
0.5758 Remote Similarity NPC138113
0.5714 Remote Similarity NPC178306

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC51067 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
0.6207 Remote Similarity NPD8834 Discontinued

Structure

External Identifiers

PubChem CID   25833
ChEMBL   CHEMBL3185046
ZINC  

Physicochemical Properties

Molecular Weight:  81.06
ALogP:  0.1591
MLogP:  1.9
XLogP:  1.308
# Rotatable Bonds:  2
Polar Surface Area:  23.79
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  6

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs