Natural Product: NPC170434

Natural Product ID:  NPC170434
Common Name:   1,6-Dibromohexane
IUPAC Name:   1,6-dibromohexane
Synonyms:  
Molecular Formula:   C6H12Br2
Standard InCHIKey:  SGRHVVLXEBNBDV-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H12Br2/c7-5-3-1-2-4-6-8/h1-6H2
Canonical SMILES:  BrCCCCCCBr
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
NPO29679 Lycii fructus NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 54941 nM PubChem BioAssay data set

  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 NPC170434 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
0.7143 Intermediate Similarity NPC127355
0.625 Remote Similarity NPC319797
0.5882 Remote Similarity NPC150271

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC170434 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   12368
ChEMBL   CHEMBL3559826
ZINC  

Physicochemical Properties

Molecular Weight:  241.93
ALogP:  0.6488
MLogP:  1.9
XLogP:  3.848
# Rotatable Bonds:  7
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  8

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs