Natural Product: NPC27723

Natural Product ID:  NPC27723
Common Name:   4-Isothiocyanatobut-1-Ene
IUPAC Name:   4-isothiocyanatobut-1-ene
Synonyms:  
Molecular Formula:   C5H7NS
Standard InCHIKey:  SKIHGKNFJKJXPX-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2
Canonical SMILES:  C=CCCN=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
NPO298 Isatdis radix NA NA NA TCMSP*
NPO13337 Sinapis semen Species Brassicaceae Eukaryota TCMSP*
NPO9047.1 Brassica rapa subsp. oleifera Subspecies Brassicaceae Eukaryota TM-MC*
NPO29007 Brassica juncea Species Brassicaceae Eukaryota TM-MC*
NPO784 Sinapis alba Species Brassicaceae Eukaryota TM-MC*

  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 = 360 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 NPC27723 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 NPC138865
0.8889 High Similarity NPC144939
0.7222 Intermediate Similarity NPC205586
0.6667 Remote Similarity NPC51917
0.6207 Remote Similarity NPC245814
0.6207 Remote Similarity NPC266347
0.6 Remote Similarity NPC133836
0.5806 Remote Similarity NPC106203
0.5682 Remote Similarity NPC43087
0.5682 Remote Similarity NPC168129

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC27723 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
0.8889 High Similarity NPD8580 Approved

Structure

External Identifiers

PubChem CID   76922
ChEMBL   CHEMBL3593942
ZINC  

Physicochemical Properties

Molecular Weight:  113.03
ALogP:  0.4712
MLogP:  1.79
XLogP:  2.436
# Rotatable Bonds:  3
Polar Surface Area:  44.45
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  7

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