Natural Product: NPC205586

Natural Product ID:  NPC205586
Common Name:   (E)-4-Isothiocyanato-1-Methylsulfinylbut-1-Ene
IUPAC Name:   (E)-4-isothiocyanato-1-methylsulfinylbut-1-ene
Synonyms:  
Molecular Formula:   C6H9NOS2
Standard InCHIKey:  QKGJFQMGPDVOQE-HWKANZROSA-N
Standard InCHI:  InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+
Canonical SMILES:  CS(=O)/C=C/CCN=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
NPO15441 Lotus pedunculatus Species Fabaceae Eukaryota HerDing*
NPO17408 Derris amazonica Species Fabaceae Eukaryota HerDing*
NPO17706 Caragana tibetica Species Fabaceae Eukaryota HerDing*
NPO18117 Dalbergia odorifera Species Fabaceae Eukaryota HerDing*
NPO7539 Raphanus sativus Species Brassicaceae Eukaryota HerDing*
NPO7539 Raphanus sativus Species Brassicaceae Eukaryota TM-MC*
NPO17706 Caragana tibetica Species Fabaceae Eukaryota TCMID*
NPO15441 Lotus pedunculatus Species Fabaceae Eukaryota TCMID*
NPO7539 Raphanus sativus Species Brassicaceae Eukaryota TCMID*
NPO17408 Derris amazonica Species Fabaceae Eukaryota TCMID*
NPO18117 Dalbergia odorifera Species Fabaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT440 Individual Protein Quinone oxidoreductase Mus musculus CD = 0.4 nM 8289191

  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 NPC205586 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
0.7222 Intermediate Similarity NPC27723
0.7105 Intermediate Similarity NPC138865
0.7 Intermediate Similarity NPC292366
0.7 Intermediate Similarity NPC171713
0.7 Intermediate Similarity NPC105023
0.6667 Remote Similarity NPC140734
0.6667 Remote Similarity NPC180872
0.6579 Remote Similarity NPC172064
0.6486 Remote Similarity NPC46648
0.6486 Remote Similarity NPC144939
0.6364 Remote Similarity NPC149602
0.6222 Remote Similarity NPC145077
0.6216 Remote Similarity NPC2088
0.6 Remote Similarity NPC168614
0.6 Remote Similarity NPC204251
0.5833 Remote Similarity NPC142438
0.5814 Remote Similarity NPC266113
0.58 Remote Similarity NPC282097
0.5763 Remote Similarity NPC324077

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC205586 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
0.6486 Remote Similarity NPD8580 Approved

Structure

External Identifiers

PubChem CID   6433206
ChEMBL   CHEMBL49659
ZINC  

Physicochemical Properties

Molecular Weight:  175.01
ALogP:  -0.7084
MLogP:  1.68
XLogP:  1.025
# Rotatable Bonds:  5
Polar Surface Area:  80.73
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  10

Download Data

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Similar NPs/Drugs