Natural Product: NPC138865

Natural Product ID:  NPC138865
Common Name:   5-Isothiocyanatopent-1-Ene
IUPAC Name:   5-isothiocyanatopent-1-ene
Synonyms:  
Molecular Formula:   C6H9NS
Standard InCHIKey:  DBISBKDNOKIADM-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2
Canonical SMILES:  C=CCCCN=C=S
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
NPO16755 Saposhnikovia divaricata Species Apiaceae Eukaryota HerDing*
NPO29007 Brassica juncea Species Brassicaceae Eukaryota HerDing*
NPO9047.1 Brassica rapa subsp. oleifera Subspecies Brassicaceae Eukaryota TM-MC*
NPO16755 Saposhnikovia divaricata Species Apiaceae Eukaryota TCMID*
NPO29007 Brassica juncea Species Brassicaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT346 Individual Protein Transient receptor potential cation channel subfamily A member 1 Homo sapiens EC50 = 540 nM 26263397

  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 NPC138865 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
0.8966 High Similarity NPC27723
0.8 Intermediate Similarity NPC144939
0.7105 Intermediate Similarity NPC205586
0.6667 Remote Similarity NPC245814
0.625 Remote Similarity NPC106203
0.6 Remote Similarity NPC51917
0.5938 Remote Similarity NPC133836
0.5862 Remote Similarity NPC33192
0.5667 Remote Similarity NPC225855
0.5625 Remote Similarity NPC266347

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC138865 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
0.8 Intermediate Similarity NPD8580 Approved

Structure

External Identifiers

PubChem CID   87436
ChEMBL   CHEMBL3593943
ZINC  

Physicochemical Properties

Molecular Weight:  127.05
ALogP:  0.7268
MLogP:  1.9
XLogP:  3.005
# Rotatable Bonds:  4
Polar Surface Area:  44.45
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  8

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Similar NPs/Drugs