Natural Product: NPC232311

Natural Product ID:  NPC232311
Common Name:   Pyrrolidine
IUPAC Name:   pyrrolidine
Synonyms:   Pyrrolidine
Molecular Formula:   C4H9N
Standard InCHIKey:  RWRDLPDLKQPQOW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
Canonical SMILES:  C1CCCN1
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
NPO163 Daucus carota Species Apiaceae Eukaryota TCM_Taiwan*
NPO163 Daucus carota Species Apiaceae Eukaryota TCMID*
NPO163.1 Daucus carota var. sativa Varieties Apiaceae Eukaryota TCMID*
NPO8258 Camellia sinensis Species Theaceae Eukaryota TCMID*

  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 = 25000 nM 4032427
NPT413 Protein Complex Neuronal acetylcholine receptor Rattus norvegicus Kd = 330000 nM 4032427
NPT413 Protein Complex Neuronal acetylcholine receptor Rattus norvegicus Kd = 41000000 nM 4032427
NPT413 Protein Complex Neuronal acetylcholine receptor Rattus norvegicus Inhibition = 111 % 4032427
NPT1006 Individual Protein Proton-coupled amino acid transporter 1 Homo sapiens Ki = 38000000 nM 21955456

  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 NPC232311 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
0.7931 Intermediate Similarity NPC193536
0.7931 Intermediate Similarity NPC152949
0.7931 Intermediate Similarity NPC270175
0.7586 Intermediate Similarity NPC27675
0.7419 Intermediate Similarity NPC21157
0.7419 Intermediate Similarity NPC95589
0.7407 Intermediate Similarity NPC119368
0.7188 Intermediate Similarity NPC320889
0.6667 Remote Similarity NPC28081
0.6667 Remote Similarity NPC309330
0.6667 Remote Similarity NPC27869
0.6389 Remote Similarity NPC74599
0.6389 Remote Similarity NPC203203
0.6207 Remote Similarity NPC306277
0.6111 Remote Similarity NPC163099
0.6053 Remote Similarity NPC473035
0.6053 Remote Similarity NPC326791
0.6 Remote Similarity NPC83032
0.6 Remote Similarity NPC125872
0.5897 Remote Similarity NPC240230
0.5897 Remote Similarity NPC167301
0.5882 Remote Similarity NPC278821
0.575 Remote Similarity NPC321202
0.5714 Remote Similarity NPC309715
0.5641 Remote Similarity NPC270319
0.561 Remote Similarity NPC319114
0.561 Remote Similarity NPC15231

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC232311 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 NPD401 Approved
0.6667 Remote Similarity NPD1156 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8560 Clinical (unspecified phase)
0.6471 Remote Similarity NPD2276 Clinical (unspecified phase)
0.6452 Remote Similarity NPD9063 Approved
0.6452 Remote Similarity NPD9064 Approved
0.625 Remote Similarity NPD9465 Approved
0.625 Remote Similarity NPD8544 Approved
0.6129 Remote Similarity NPD8791 Clinical (unspecified phase)
0.6053 Remote Similarity NPD2707 Clinical (unspecified phase)
0.5789 Remote Similarity NPD9059 Approved
0.575 Remote Similarity NPD2273 Clinical (unspecified phase)
0.5676 Remote Similarity NPD1832 Approved
0.5676 Remote Similarity NPD1833 Approved
0.561 Remote Similarity NPD9227 Discontinued

Structure

External Identifiers

PubChem CID   31268
ChEMBL   CHEMBL22830
ZINC  

Physicochemical Properties

Molecular Weight:  71.07
ALogP:  -0.9732
MLogP:  1.79
XLogP:  0.33
# Rotatable Bonds:  0
Polar Surface Area:  12.03
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  5

Download Data

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Similar NPs/Drugs