Natural Product: NPC106203

Natural Product ID:  NPC106203
Common Name:   1-Isothiocyanatopentane
IUPAC Name:   1-isothiocyanatopentane
Synonyms:   1-Isothiocyanatopentane
Molecular Formula:   C6H11NS
Standard InCHIKey:  SGHJUJBYMSVAJY-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3
Canonical SMILES:  CCCCCN=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
NPO13337 Sinapis semen Species Brassicaceae Eukaryota TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 = 266800 nM 21704523
NPT396 Cell Line T47D Homo sapiens IC50 = 174400 nM 21704523
NPT83 Cell Line MCF7 Homo sapiens IC50 = 225600 nM 21704523
NPT114 Cell Line LoVo Homo sapiens IC50 = 41500 nM 21704523
NPT114 Cell Line LoVo Homo sapiens IC50 = 98300 nM 21704523
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum GI = 2.04 % 10.1007/s00044-012-0323-4
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum GI = 26.23 % 10.1007/s00044-012-0323-4
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum GI = 36.05 % 10.1007/s00044-012-0323-4
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum GI = 72.34 % 10.1007/s00044-012-0323-4
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum GI = 22.3 % 10.1007/s00044-012-0323-4
NPT529 Organism Rhizoctonia solani Rhizoctonia solani GI = 87.4 % 10.1007/s00044-012-0323-4
NPT529 Organism Rhizoctonia solani Rhizoctonia solani GI = 69.03 % 10.1007/s00044-012-0323-4
NPT529 Organism Rhizoctonia solani Rhizoctonia solani GI = 44.62 % 10.1007/s00044-012-0323-4
NPT529 Organism Rhizoctonia solani Rhizoctonia solani GI = 34.91 % 10.1007/s00044-012-0323-4
NPT529 Organism Rhizoctonia solani Rhizoctonia solani GI = 16.01 % 10.1007/s00044-012-0323-4
NPT529 Organism Rhizoctonia solani Rhizoctonia solani EC50 = 89.95 ug/ml 10.1007/s00044-012-0323-4
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum EC50 = 2.03 ug/ml 10.1007/s00044-012-0323-4
NPT114 Cell Line LoVo Homo sapiens IC50 = 88300 nM 26639764
NPT2 Others Unspecified IC50 = 75200 nM 26639764

  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 NPC106203 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
0.913 High Similarity NPC245814
0.8261 Intermediate Similarity NPC51917
0.8 Intermediate Similarity NPC133836
0.76 Intermediate Similarity NPC266347
0.7188 Intermediate Similarity NPC266113
0.6765 Remote Similarity NPC140734
0.6765 Remote Similarity NPC235767
0.6667 Remote Similarity NPC172064
0.6389 Remote Similarity NPC149602
0.625 Remote Similarity NPC138865
0.6176 Remote Similarity NPC171713
0.6176 Remote Similarity NPC292366
0.6176 Remote Similarity NPC105023
0.6129 Remote Similarity NPC51659
0.6071 Remote Similarity NPC125872
0.6 Remote Similarity NPC144939
0.6 Remote Similarity NPC322649
0.5833 Remote Similarity NPC180872
0.5806 Remote Similarity NPC27723
0.5714 Remote Similarity NPC306277

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC106203 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
0.6 Remote Similarity NPD8580 Approved
0.56 Remote Similarity NPD8816 Approved

Structure

External Identifiers

PubChem CID   69415
ChEMBL   CHEMBL1814589
ZINC  

Physicochemical Properties

Molecular Weight:  129.06
ALogP:  -0.761
MLogP:  1.9
XLogP:  3.371
# Rotatable Bonds:  5
Polar Surface Area:  44.45
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  8

Download Data

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