Natural Product: NPC266113

Natural Product ID:  NPC266113
Common Name:   1-Isothiocyanato-6-(Methylthio)Hexane
IUPAC Name:   1-isothiocyanato-6-methylsulfanylhexane
Synonyms:  
Molecular Formula:   C8H15NS2
Standard InCHIKey:  YIBXPFAXPUDDTK-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3
Canonical SMILES:  CSCCCCCCN=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
NPO28195 Phlogacanthus tubiflorus Species Acanthaceae Eukaryota UNPD*
NPO27905 Eritrichium sericeum Species Boraginaceae Eukaryota UNPD*
NPO28141 Colpomenia sinuosa Species Scytosiphonaceae Eukaryota UNPD*
NPO21557 Woodsia manchuriensis Species Woodsiaceae Eukaryota UNPD*
NPO28646 Streptomyces argenteolus Species Streptomycetaceae Bacteria UNPD*
NPO28070 Chrysosplenium americanum Species Saxifragaceae Eukaryota UNPD*
NPO28608 Olea europaea Species Oleaceae Eukaryota UNPD*
NPO20714 Lobophytum schoedei Species Alcyoniidae Eukaryota UNPD*
NPO28263 Anemone tomentosa Species Ranunculaceae Eukaryota UNPD*
NPO28422 Sabia japonica Species Sabiaceae Eukaryota UNPD*
NPO27829 Aplophyllum pedicellatum NA NA NA UNPD*
NPO28556 Streptomyces pentaticus Species Streptomycetaceae Bacteria UNPD*
NPO23326 Bohadschia vitiensis Species Holothuriidae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 30400 nM 19716210
NPT2 Others Unspecified IC50 = 14800 nM 19716210
NPT346 Individual Protein Transient receptor potential cation channel subfamily A member 1 Homo sapiens EC50 = 580 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 NPC266113 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
0.9412 High Similarity NPC235767
0.8889 High Similarity NPC149602
0.8438 Intermediate Similarity NPC172064
0.8333 Intermediate Similarity NPC140734
0.7778 Intermediate Similarity NPC105023
0.7778 Intermediate Similarity NPC292366
0.7778 Intermediate Similarity NPC171713
0.7368 Intermediate Similarity NPC180872
0.7188 Intermediate Similarity NPC106203
0.6562 Remote Similarity NPC245814
0.5938 Remote Similarity NPC51917
0.5882 Remote Similarity NPC133836
0.5814 Remote Similarity NPC205586

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC266113 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
NPD

Structure

External Identifiers

PubChem CID   165224
ChEMBL   CHEMBL574688
ZINC  

Physicochemical Properties

Molecular Weight:  189.06
ALogP:  -0.3958
MLogP:  2.01
XLogP:  3.92
# Rotatable Bonds:  8
Polar Surface Area:  69.75
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  11

Download Data

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Similar NPs/Drugs