Natural Product: NPC111686

Natural Product ID:  NPC111686
Common Name:   Caprolactam
IUPAC Name:   azepan-2-one
Synonyms:   Azepan-2-One
Molecular Formula:   C6H11NO
Standard InCHIKey:  JBKVHLHDHHXQEQ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
Canonical SMILES:  OC1=NCCCCC1
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 blood serum PMID[25518943]
NPO16894 Achyranthis asperae herba NA NA NA TCMSP*
NPO236 Sojae semen nigrum NA NA NA TCMSP*
NPO26967 Phallus impudicus Species Phallaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT32 Organism Mus musculus Mus musculus ED50 > 300 mg/kg 9016327
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus IC50 = 17400000 nM 9016327
NPT2 Others Unspecified Potency 34763 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21934 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 NPC111686 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
0.7692 Intermediate Similarity NPC150560
0.6977 Remote Similarity NPC241279
0.6842 Remote Similarity NPC95174
0.6667 Remote Similarity NPC145895
0.625 Remote Similarity NPC319709
0.625 Remote Similarity NPC289484
0.6047 Remote Similarity NPC277333
0.5882 Remote Similarity NPC224624
0.5882 Remote Similarity NPC319110
0.5882 Remote Similarity NPC329181
0.5854 Remote Similarity NPC328698
0.5849 Remote Similarity NPC270041
0.58 Remote Similarity NPC87359
0.58 Remote Similarity NPC180402
0.5778 Remote Similarity NPC28394
0.5778 Remote Similarity NPC31557
0.5714 Remote Similarity NPC324539
0.5686 Remote Similarity NPC80350
0.5682 Remote Similarity NPC25237
0.5614 Remote Similarity NPC320598
0.5614 Remote Similarity NPC216415
0.5614 Remote Similarity NPC476537
0.5614 Remote Similarity NPC254541

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC111686 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
0.6383 Remote Similarity NPD1152 Phase 2
0.625 Remote Similarity NPD3211 Approved
0.6122 Remote Similarity NPD362 Phase 1
0.5918 Remote Similarity NPD379 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   7768
ChEMBL   CHEMBL276218
ZINC  

Physicochemical Properties

Molecular Weight:  113.08
ALogP:  -1.1234
MLogP:  1.9
XLogP:  0.822
# Rotatable Bonds:  1
Polar Surface Area:  32.59
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  8

Download Data

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