Natural Product: NPC266347

Natural Product ID:  NPC266347
Common Name:   Isopropyl Isothiocyanate
IUPAC Name:   2-isothiocyanatopropane
Synonyms:   Isopropyl Isothiocyanate
Molecular Formula:   C4H7NS
Standard InCHIKey:  VHBFEIBMZHEWSX-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3
Canonical SMILES:  CC(N=C=S)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
NPO29007 Brassica juncea Species Brassicaceae Eukaryota TCM_Taiwan*
NPO23241 Sigesbeckia orientalis Species Asteraceae 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
NPT19 Organism Escherichia coli Escherichia coli Activity = 93 % 23193942
NPT19 Organism Escherichia coli Escherichia coli Activity = 77 % 23193942
NPT19 Organism Escherichia coli Escherichia coli Inhibition = 57.9 % 23193942
NPT19 Organism Escherichia coli Escherichia coli Inhibition = 18.6 % 23193942
NPT19 Organism Escherichia coli Escherichia coli Inhibition = 81.9 % 23193942
NPT19 Organism Escherichia coli Escherichia coli Activity = 80 % 23193942
NPT19 Organism Escherichia coli Escherichia coli Activity = 82 % 23193942
NPT19 Organism Escherichia coli Escherichia coli Inhibition = 32.9 % 23193942
NPT19 Organism Escherichia coli Escherichia coli Inhibition = 45.7 % 23193942
NPT19 Organism Escherichia coli Escherichia coli Inhibition = 9.7 % 23193942
NPT346 Individual Protein Transient receptor potential cation channel subfamily A member 1 Homo sapiens EC50 = 530 nM 26263397
NPT472 Individual Protein Vanilloid receptor Homo sapiens EC50 = 100000 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 NPC266347 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
0.9048 High Similarity NPC51917
0.8261 Intermediate Similarity NPC245814
0.7917 Intermediate Similarity NPC133836
0.76 Intermediate Similarity NPC106203
0.6667 Remote Similarity NPC329501
0.6552 Remote Similarity NPC172064
0.6429 Remote Similarity NPC144939
0.6207 Remote Similarity NPC27723
0.6 Remote Similarity NPC285308
0.5714 Remote Similarity NPC30691
0.5625 Remote Similarity NPC138865

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC266347 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
0.6429 Remote Similarity NPD8580 Approved

Structure

External Identifiers

PubChem CID   75263
ChEMBL   CHEMBL2208211
ZINC  

Physicochemical Properties

Molecular Weight:  101.03
ALogP:  0.2044
MLogP:  1.68
XLogP:  2.401
# Rotatable Bonds:  3
Polar Surface Area:  44.45
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  6

Download Data

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Similar NPs/Drugs