Natural Product: NPC8576

Natural Product ID:  NPC8576
Common Name:   Cyclohexylamine
IUPAC Name:   cyclohexanamine
Synonyms:  
Molecular Formula:   C6H13N
Standard InCHIKey:  PAFZNILMFXTMIY-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2
Canonical SMILES:  NC1CCCCC1
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
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[19573517]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO29597 Perillae fructus NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT613 Individual Protein Solute carrier family 22 member 1 Homo sapiens Activity = 0.544 nM 12606755
NPT2 Others Unspecified Potency 6113.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2187.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 43761.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 86349.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 15527.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 12299.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 38895.2 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 NPC8576 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
0.8077 Intermediate Similarity NPC125872
0.7692 Intermediate Similarity NPC306277
0.7576 Intermediate Similarity NPC251559
0.7 Intermediate Similarity NPC313882
0.6923 Remote Similarity NPC309330
0.6923 Remote Similarity NPC28081
0.6923 Remote Similarity NPC27869
0.6774 Remote Similarity NPC51659
0.6562 Remote Similarity NPC21157
0.6486 Remote Similarity NPC167301
0.6429 Remote Similarity NPC318947
0.6207 Remote Similarity NPC83032
0.6 Remote Similarity NPC324539
0.5926 Remote Similarity NPC309715
0.5882 Remote Similarity NPC320889
0.5676 Remote Similarity NPC203203
0.5676 Remote Similarity NPC74599

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC8576 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
1.0 High Similarity NPD9012 Phase 2
1.0 High Similarity NPD9013 Clinical (unspecified phase)
0.8929 High Similarity NPD9041 Approved
0.8929 High Similarity NPD9039 Approved
0.8929 High Similarity NPD9040 Clinical (unspecified phase)
0.8148 Intermediate Similarity NPD8791 Clinical (unspecified phase)
0.6923 Remote Similarity NPD8560 Clinical (unspecified phase)
0.641 Remote Similarity NPD390 Approved
0.641 Remote Similarity NPD718 Approved
0.6364 Remote Similarity NPD8948 Approved
0.6098 Remote Similarity NPD9241 Approved
0.5814 Remote Similarity NPD874 Approved
0.5814 Remote Similarity NPD872 Approved

Structure

External Identifiers

PubChem CID   7965
ChEMBL   CHEMBL1794762
ZINC  

Physicochemical Properties

Molecular Weight:  99.10
ALogP:  -2.2403
MLogP:  2.01
XLogP:  1.262
# Rotatable Bonds:  1
Polar Surface Area:  26.02
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  7

Download Data

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Biological Activities  
Similar NPs/Drugs