Natural Product: NPC21157

Natural Product ID:  NPC21157
Common Name:   Piperidine
IUPAC Name:   piperidine
Synonyms:  
Molecular Formula:   C5H11N
Standard InCHIKey:  NQRYJNQNLNOLGT-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
Canonical SMILES:  C1CCCNC1
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 saliva PMID[20300169]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[21389975]
NPO26237 Piper longum Species Piperaceae Eukaryota TCM_Taiwan*
NPO7513 Cannabis sativa Species Cannabaceae Eukaryota TCM_Taiwan*
NPO29545 Capsici fructus NA NA NA TCMSP*
NPO9454 Piperis fructus NA NA NA TCMSP*
NPO29556 Piperis longi fructus NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT300 Individual Protein Thromboxane-A synthase Homo sapiens Inhibition = 15.8 % 7199089
NPT413 Protein Complex Neuronal acetylcholine receptor Rattus norvegicus Kd = 120 nM 4032427
NPT413 Protein Complex Neuronal acetylcholine receptor Rattus norvegicus Kd = 69000 nM 4032427
NPT413 Protein Complex Neuronal acetylcholine receptor Rattus norvegicus Inhibition = 58 % 4032427
NPT1006 Individual Protein Proton-coupled amino acid transporter 1 Homo sapiens Ki = 54000000 nM 21955456
NPT2 Others Unspecified Potency 63853.6 nM PubChem BioAssay data set
NPT314 Organism Bacillus cereus Bacillus cereus IZ = 13 mm 25305333
NPT19 Organism Escherichia coli Escherichia coli IZ = 11 mm 25305333

  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 NPC21157 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
0.8485 Intermediate Similarity NPC203203
0.7812 Intermediate Similarity NPC320889
0.7778 Intermediate Similarity NPC167301
0.7419 Intermediate Similarity NPC232311
0.7419 Intermediate Similarity NPC152949
0.7419 Intermediate Similarity NPC270175
0.7419 Intermediate Similarity NPC193536
0.7097 Intermediate Similarity NPC27675
0.697 Remote Similarity NPC95589
0.6944 Remote Similarity NPC74599
0.6897 Remote Similarity NPC119368
0.6897 Remote Similarity NPC306277
0.6667 Remote Similarity NPC125872
0.6579 Remote Similarity NPC326791
0.6579 Remote Similarity NPC473035
0.6562 Remote Similarity NPC8576
0.6216 Remote Similarity NPC292154
0.6207 Remote Similarity NPC27869
0.6207 Remote Similarity NPC309330
0.6207 Remote Similarity NPC28081
0.6154 Remote Similarity NPC270319
0.6098 Remote Similarity NPC15231
0.5882 Remote Similarity NPC313882
0.5789 Remote Similarity NPC163099
0.5625 Remote Similarity NPC83032
0.561 Remote Similarity NPC471440
0.561 Remote Similarity NPC471575
0.561 Remote Similarity NPC240230

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC21157 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
0.7419 Intermediate Similarity NPD8544 Approved
0.697 Remote Similarity NPD401 Approved
0.6579 Remote Similarity NPD2707 Clinical (unspecified phase)
0.6562 Remote Similarity NPD9012 Phase 2
0.6562 Remote Similarity NPD9013 Clinical (unspecified phase)
0.6286 Remote Similarity NPD1156 Clinical (unspecified phase)
0.625 Remote Similarity NPD8791 Clinical (unspecified phase)
0.6207 Remote Similarity NPD8560 Clinical (unspecified phase)
0.6111 Remote Similarity NPD2276 Clinical (unspecified phase)
0.6098 Remote Similarity NPD9227 Discontinued
0.6061 Remote Similarity NPD9063 Approved
0.6061 Remote Similarity NPD9064 Approved
0.6 Remote Similarity NPD9041 Approved
0.6 Remote Similarity NPD9039 Approved
0.6 Remote Similarity NPD9040 Clinical (unspecified phase)
0.5952 Remote Similarity NPD390 Approved
0.5952 Remote Similarity NPD718 Approved
0.5882 Remote Similarity NPD9465 Approved
0.5833 Remote Similarity NPD3722 Approved
0.5833 Remote Similarity NPD3721 Approved
0.5682 Remote Similarity NPD9241 Approved

Structure

External Identifiers

PubChem CID   8082
ChEMBL   CHEMBL15487
ZINC  

Physicochemical Properties

Molecular Weight:  85.09
ALogP:  -1.2612
MLogP:  1.9
XLogP:  0.688
# Rotatable Bonds:  0
Polar Surface Area:  12.03
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  6

Download Data

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Similar NPs/Drugs