Natural Product: NPC203203

Natural Product ID:  NPC203203
Common Name:   4-Methylpiperidine
IUPAC Name:   4-methylpiperidine
Synonyms:   4-Methyl-Piperidine
Molecular Formula:   C6H13N
Standard InCHIKey:  UZOFELREXGAFOI-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H13N/c1-6-2-4-7-5-3-6/h6-7H,2-5H2,1H3
Canonical SMILES:  CC1CCNCC1
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
NPO25653 Spatholobus suberectus Species Fabaceae Eukaryota TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT413 Protein Complex Neuronal acetylcholine receptor Rattus norvegicus Kd = 3900000 nM 4032427
NPT413 Protein Complex Neuronal acetylcholine receptor Rattus norvegicus Inhibition = 126 % 4032427

  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 NPC203203 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 NPC21157
0.725 Intermediate Similarity NPC167301
0.7 Intermediate Similarity NPC473035
0.6905 Remote Similarity NPC15231
0.6857 Remote Similarity NPC270175
0.6757 Remote Similarity NPC320889
0.6667 Remote Similarity NPC83032
0.6389 Remote Similarity NPC152949
0.6389 Remote Similarity NPC232311
0.6389 Remote Similarity NPC193536
0.6364 Remote Similarity NPC119368
0.6176 Remote Similarity NPC125872
0.6111 Remote Similarity NPC27675
0.6098 Remote Similarity NPC74599
0.6053 Remote Similarity NPC95589
0.5882 Remote Similarity NPC306277
0.5814 Remote Similarity NPC326791
0.5758 Remote Similarity NPC27869
0.5676 Remote Similarity NPC8576

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC203203 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
0.7143 Intermediate Similarity NPD390 Approved
0.7143 Intermediate Similarity NPD718 Approved
0.6531 Remote Similarity NPD3721 Approved
0.6531 Remote Similarity NPD3722 Approved
0.6389 Remote Similarity NPD8544 Approved
0.6316 Remote Similarity NPD8948 Approved
0.619 Remote Similarity NPD2707 Clinical (unspecified phase)
0.6078 Remote Similarity NPD4839 Approved
0.6053 Remote Similarity NPD401 Approved
0.5909 Remote Similarity NPD2273 Clinical (unspecified phase)
0.5897 Remote Similarity NPD1156 Clinical (unspecified phase)
0.5778 Remote Similarity NPD9227 Discontinued
0.5676 Remote Similarity NPD9013 Clinical (unspecified phase)
0.5676 Remote Similarity NPD9012 Phase 2
0.5652 Remote Similarity NPD2701 Discontinued

Structure

External Identifiers

PubChem CID   69381
ChEMBL   CHEMBL21533
ZINC  

Physicochemical Properties

Molecular Weight:  99.10
ALogP:  -0.8398
MLogP:  2.01
XLogP:  1.196
# Rotatable Bonds:  1
Polar Surface Area:  12.03
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  7

Download Data

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Similar NPs/Drugs