Natural Product: NPC133836

Natural Product ID:  NPC133836
Common Name:   1-Isothiocyanato-2-Methylpropane
IUPAC Name:   1-isothiocyanato-2-methylpropane
Synonyms:  
Molecular Formula:   C5H9NS
Standard InCHIKey:  NSDDRJXKROCWRZ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3
Canonical SMILES:  CC(CN=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
NPO13337 Sinapis semen Species Brassicaceae Eukaryota TCMSP*
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 = 690 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 NPC133836 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
0.8696 High Similarity NPC245814
0.8636 High Similarity NPC51917
0.8 Intermediate Similarity NPC106203
0.7917 Intermediate Similarity NPC266347
0.6897 Remote Similarity NPC172064
0.6207 Remote Similarity NPC144939
0.6 Remote Similarity NPC27723
0.5938 Remote Similarity NPC138865
0.5882 Remote Similarity NPC105023
0.5882 Remote Similarity NPC266113
0.5882 Remote Similarity NPC292366
0.5882 Remote Similarity NPC171713
0.5769 Remote Similarity NPC329501
0.5714 Remote Similarity NPC83032
0.5667 Remote Similarity NPC322649

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC133836 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 NPD8580 Approved
0.5833 Remote Similarity NPD8816 Approved

Structure

External Identifiers

PubChem CID   68960
ChEMBL   CHEMBL3593941
ZINC  

Physicochemical Properties

Molecular Weight:  115.05
ALogP:  0.6246
MLogP:  1.79
XLogP:  2.53
# Rotatable Bonds:  4
Polar Surface Area:  44.45
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  7

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Similar NPs/Drugs