Natural Product: NPC95174

Natural Product ID:  NPC95174
Common Name:   Hexanamide
IUPAC Name:   hexanamide
Synonyms:  
Molecular Formula:   C6H13NO
Standard InCHIKey:  ALBYIUDWACNRRB-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8)
Canonical SMILES:  CCCCCC(=N)O
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
NPO25096 Cucurbitae moschatae semen NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency = 29092.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 29092.9 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 9285 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 100000 nM PubChem BioAssay data set
NPT445 Individual Protein Peripheral myelin protein 22 Rattus norvegicus Potency 14381.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1188.3 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 1.1 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 7943.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 59641.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 13333.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 66919 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 44668.4 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 NPC95174 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
0.8529 High Similarity NPC277333
0.8056 Intermediate Similarity NPC28394
0.8056 Intermediate Similarity NPC31557
0.7742 Intermediate Similarity NPC254685
0.6842 Remote Similarity NPC111686
0.6829 Remote Similarity NPC326521
0.675 Remote Similarity NPC241279
0.6552 Remote Similarity NPC85447
0.6364 Remote Similarity NPC61558
0.625 Remote Similarity NPC275462
0.617 Remote Similarity NPC261571
0.6154 Remote Similarity NPC150560
0.6042 Remote Similarity NPC188341
0.6042 Remote Similarity NPC49494
0.6 Remote Similarity NPC319709
0.6 Remote Similarity NPC289484
0.5946 Remote Similarity NPC328698
0.5806 Remote Similarity NPC165568
0.5758 Remote Similarity NPC213764
0.5714 Remote Similarity NPC279895
0.5625 Remote Similarity NPC319110
0.5625 Remote Similarity NPC52403
0.5625 Remote Similarity NPC329181

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC95174 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
0.7812 Intermediate Similarity NPD8794 Clinical (unspecified phase)
0.7742 Intermediate Similarity NPD8622 Discontinued
0.7568 Intermediate Similarity NPD9453 Phase 3
0.6364 Remote Similarity NPD379 Clinical (unspecified phase)
0.6 Remote Similarity NPD3211 Approved
0.5833 Remote Similarity NPD8613 Approved
0.5778 Remote Similarity NPD1152 Phase 2

Structure

External Identifiers

PubChem CID   12332
ChEMBL   CHEMBL1523958
ZINC  

Physicochemical Properties

Molecular Weight:  115.10
ALogP:  -0.8595
MLogP:  1.9
XLogP:  2.286
# Rotatable Bonds:  6
Polar Surface Area:  44.08
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  8

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs