Natural Product: NPC245814

Natural Product ID:  NPC245814
Common Name:   Butyl Isothiocyanate
IUPAC Name:   1-isothiocyanatobutane
Synonyms:   Butyl Isothiocyanate
Molecular Formula:   C5H9NS
Standard InCHIKey:  LIMQQADUEULBSO-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3
Canonical SMILES:  CCCCN=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
NPO29007 Brassica juncea Species Brassicaceae Eukaryota TCM_Taiwan*
NPO29007 Brassica juncea Species Brassicaceae Eukaryota HerDing*
NPO13337 Sinapis semen Species Brassicaceae Eukaryota TCMSP*
NPO29007 Brassica juncea Species Brassicaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 = 413800 nM 21704523
NPT396 Cell Line T47D Homo sapiens IC50 = 305800 nM 21704523
NPT83 Cell Line MCF7 Homo sapiens IC50 = 389800 nM 21704523
NPT114 Cell Line LoVo Homo sapiens IC50 = 324200 nM 21704523
NPT114 Cell Line LoVo Homo sapiens IC50 = 231400 nM 21704523
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 63.3 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 31.7 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 92.5 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 82.5 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 80 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 77.5 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum EC50 = 403000 nM 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum EC50 = 932000 nM 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum EC50 = 87300 nM 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI = 100 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 100 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 46.7 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 13.3 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 0 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI = 29.2 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI = 11.7 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI = 5 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI = 72.3 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI = 70.3 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI = 48.7 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI = 22.8 % 21370393
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum GI = 31.66 % 10.1007/s00044-012-0323-4
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum GI = 10.74 % 10.1007/s00044-012-0323-4
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum GI = 6.38 % 10.1007/s00044-012-0323-4
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum GI = 84.36 % 10.1007/s00044-012-0323-4
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum GI = 43.87 % 10.1007/s00044-012-0323-4
NPT529 Organism Rhizoctonia solani Rhizoctonia solani GI = 91.6 % 10.1007/s00044-012-0323-4
NPT529 Organism Rhizoctonia solani Rhizoctonia solani GI = 3.72 % 10.1007/s00044-012-0323-4
NPT529 Organism Rhizoctonia solani Rhizoctonia solani GI = 68.24 % 10.1007/s00044-012-0323-4
NPT529 Organism Rhizoctonia solani Rhizoctonia solani GI = 57.74 % 10.1007/s00044-012-0323-4
NPT529 Organism Rhizoctonia solani Rhizoctonia solani GI = 15.49 % 10.1007/s00044-012-0323-4
NPT529 Organism Rhizoctonia solani Rhizoctonia solani EC50 = 42.83 ug/ml 10.1007/s00044-012-0323-4
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum EC50 = 26.15 ug/ml 10.1007/s00044-012-0323-4
NPT114 Cell Line LoVo Homo sapiens IC50 = 296000 nM 26639764
NPT2 Others Unspecified IC50 = 265000 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 NPC245814 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 NPC106203
0.9048 High Similarity NPC51917
0.8696 High Similarity NPC133836
0.8261 Intermediate Similarity NPC266347
0.7143 Intermediate Similarity NPC172064
0.6667 Remote Similarity NPC138865
0.6562 Remote Similarity NPC292366
0.6562 Remote Similarity NPC171713
0.6562 Remote Similarity NPC266113
0.6562 Remote Similarity NPC105023
0.6429 Remote Similarity NPC322649
0.6429 Remote Similarity NPC144939
0.6207 Remote Similarity NPC27723
0.6176 Remote Similarity NPC235767
0.6176 Remote Similarity NPC140734
0.6176 Remote Similarity NPC180872
0.6 Remote Similarity NPC329501
0.6 Remote Similarity NPC27869
0.5833 Remote Similarity NPC149602
0.5714 Remote Similarity NPC30691

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC245814 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
0.6087 Remote Similarity NPD8816 Approved
0.5667 Remote Similarity NPD382 Approved

Structure

External Identifiers

PubChem CID   11613
ChEMBL   CHEMBL1814588
ZINC  

Physicochemical Properties

Molecular Weight:  115.05
ALogP:  -0.473
MLogP:  1.79
XLogP:  2.802
# Rotatable Bonds:  4
Polar Surface Area:  44.45
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  7

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs