Natural Product: NPC51917

Natural Product ID:  NPC51917
Common Name:   Propyl Isothiocyanate
IUPAC Name:   1-isothiocyanatopropane
Synonyms:  
Molecular Formula:   C4H7NS
Standard InCHIKey:  KKASGUHLXWAKEZ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3
Canonical SMILES:  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
NPO29575 Ardisiae japonicae herba NA NA NA TCMSP*
NPO28777 Ardisiae japonicae NA NA NA TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT529 Organism Rhizoctonia solani Rhizoctonia solani GI = 93.71 % 10.1007/s00044-012-0323-4
NPT529 Organism Rhizoctonia solani Rhizoctonia solani GI = 21.36 % 10.1007/s00044-012-0323-4
NPT529 Organism Rhizoctonia solani Rhizoctonia solani GI = 84.25 % 10.1007/s00044-012-0323-4
NPT529 Organism Rhizoctonia solani Rhizoctonia solani GI = 67.98 % 10.1007/s00044-012-0323-4
NPT529 Organism Rhizoctonia solani Rhizoctonia solani GI = 50.13 % 10.1007/s00044-012-0323-4
NPT529 Organism Rhizoctonia solani Rhizoctonia solani EC50 = 11.97 ug/ml 10.1007/s00044-012-0323-4
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum GI = 29.04 % 10.1007/s00044-012-0323-4
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum GI = 47.04 % 10.1007/s00044-012-0323-4
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum GI = 76.26 % 10.1007/s00044-012-0323-4
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum GI = 85.97 % 10.1007/s00044-012-0323-4
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum GI = 90.65 % 10.1007/s00044-012-0323-4
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum EC50 = 20.65 ug/ml 10.1007/s00044-012-0323-4
NPT114 Cell Line LoVo Homo sapiens IC50 = 181000 nM 26639764
NPT2 Others Unspecified IC50 = 177000 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 NPC51917 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 NPC266347
0.9048 High Similarity NPC245814
0.8636 High Similarity NPC133836
0.8261 Intermediate Similarity NPC106203
0.7037 Intermediate Similarity NPC172064
0.6923 Remote Similarity NPC144939
0.6667 Remote Similarity NPC27723
0.6316 Remote Similarity NPC30691
0.6 Remote Similarity NPC138865
0.5938 Remote Similarity NPC292366
0.5938 Remote Similarity NPC266113
0.5938 Remote Similarity NPC171713
0.5938 Remote Similarity NPC105023
0.5833 Remote Similarity NPC329501
0.5714 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 NPC51917 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
0.6923 Remote Similarity NPD8580 Approved
0.5909 Remote Similarity NPD8816 Approved

Structure

External Identifiers

PubChem CID   69403
ChEMBL   CHEMBL2251726
ZINC  

Physicochemical Properties

Molecular Weight:  101.03
ALogP:  -0.185
MLogP:  1.68
XLogP:  2.233
# 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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