Natural Product: NPC145895

Natural Product ID:  NPC145895
Common Name:   2-Pyrrolidone
IUPAC Name:   pyrrolidin-2-one
Synonyms:   Pyrrolidin-2-one
Molecular Formula:   C4H7NO
Standard InCHIKey:  HNJBEVLQSNELDL-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)
Canonical SMILES:  OC1=NCCC1
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
NPO1099 Capparis spinosa Species Capparaceae Eukaryota aerial parts and buds Cagliari, Sardinia 2012-FEB PMID[22769561]
NPO3724 Amomum neoaurantiacum Species Zingiberaceae Eukaryota TCMSP*
NPO29141 Panax ginseng Species Araliaceae Eukaryota TM-MC*
NPO21891 Panax notoginseng Species Araliaceae Eukaryota TM-MC*
NPO20712 Panax quinquefolius Species Araliaceae Eukaryota TM-MC*
NPO26967 Phallus impudicus Species Phallaceae Eukaryota TCMID*
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[4086534]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT32 Organism Mus musculus Mus musculus ED50 > 1000 umol/kg 10762036
NPT32 Organism Mus musculus Mus musculus ED50 = 540 umol/kg 10762036
NPT32 Organism Mus musculus Mus musculus ED50 > 900 mg/kg 8627613
NPT32 Organism Mus musculus Mus musculus ED50 > 600 mg/kg 8627613
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus IC50 = 435000000 nM 8627613
NPT450 Organism Meloidogyne incognita Meloidogyne incognita EC50 > 250 ug/ml 22769561
NPT2 Others Unspecified Potency 48557.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 48978.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21910.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 24544.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 4948.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 43277.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 8722.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 49052 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 NPC145895 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
0.7368 Intermediate Similarity NPC33721
0.6842 Remote Similarity NPC150560
0.6667 Remote Similarity NPC111686
0.6522 Remote Similarity NPC327239
0.6383 Remote Similarity NPC29950
0.6383 Remote Similarity NPC19576
0.6216 Remote Similarity NPC328698
0.6129 Remote Similarity NPC318463
0.6 Remote Similarity NPC25237
0.5957 Remote Similarity NPC21142
0.5814 Remote Similarity NPC241279
0.5714 Remote Similarity NPC327250
0.5714 Remote Similarity NPC322649

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC145895 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
0.7368 Intermediate Similarity NPD8576 Approved
0.6383 Remote Similarity NPD61 Approved
0.6383 Remote Similarity NPD8847 Approved
0.6383 Remote Similarity NPD8846 Approved
0.5957 Remote Similarity NPD9200 Approved
0.5778 Remote Similarity NPD9658 Clinical (unspecified phase)
0.5676 Remote Similarity NPD8794 Clinical (unspecified phase)
0.5676 Remote Similarity NPD8613 Approved
0.5641 Remote Similarity NPD8572 Approved

Structure

External Identifiers

PubChem CID   12025
ChEMBL   CHEMBL276849
ZINC  

Physicochemical Properties

Molecular Weight:  85.05
ALogP:  -0.5474
MLogP:  1.68
XLogP:  0.106
# Rotatable Bonds:  1
Polar Surface Area:  32.59
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  6

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