Natural Product: NPC130923

Natural Product ID:  NPC130923
Common Name:   4-Cyclopentene-1,3-Dione
IUPAC Name:   cyclopent-4-ene-1,3-dione
Synonyms:  
Molecular Formula:   C5H4O2
Standard InCHIKey:  MCFZBCCYOPSZLG-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2
Canonical SMILES:  O=C1C=CC(=O)C1
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
NPO7727 Momordicae fructus NA NA NA TCMSP*
NPO26650 Terminalia chebula Species Combretaceae Eukaryota TM-MC*
NPO28679 Prunus mume Species Rosaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1572 Protein Family Glycogen synthase kinase-3 Homo sapiens IC50 = 12000 nM 16279768

  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 NPC130923 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
0.9167 High Similarity NPC24833
0.8537 High Similarity NPC471753
0.7727 Intermediate Similarity NPC471752
0.7568 Intermediate Similarity NPC304788
0.7561 Intermediate Similarity NPC113082
0.6957 Remote Similarity NPC100380
0.6939 Remote Similarity NPC471751
0.6905 Remote Similarity NPC217923
0.6889 Remote Similarity NPC477686
0.6809 Remote Similarity NPC324812
0.6757 Remote Similarity NPC155900
0.675 Remote Similarity NPC269641
0.6744 Remote Similarity NPC111474
0.6739 Remote Similarity NPC166788
0.6739 Remote Similarity NPC191337
0.6667 Remote Similarity NPC155880
0.6667 Remote Similarity NPC92863
0.6667 Remote Similarity NPC216921
0.6667 Remote Similarity NPC145311
0.6604 Remote Similarity NPC192843
0.6604 Remote Similarity NPC281230
0.6585 Remote Similarity NPC38497
0.6531 Remote Similarity NPC118788
0.6531 Remote Similarity NPC474391
0.6531 Remote Similarity NPC15325
0.6471 Remote Similarity NPC296311
0.6429 Remote Similarity NPC185839
0.6429 Remote Similarity NPC279300
0.6429 Remote Similarity NPC220061
0.6389 Remote Similarity NPC94980
0.6304 Remote Similarity NPC301972
0.6304 Remote Similarity NPC292463
0.6279 Remote Similarity NPC180840
0.625 Remote Similarity NPC266979
0.625 Remote Similarity NPC8610
0.625 Remote Similarity NPC262558
0.6222 Remote Similarity NPC7754
0.6222 Remote Similarity NPC270170
0.62 Remote Similarity NPC228776
0.619 Remote Similarity NPC75204
0.617 Remote Similarity NPC145755
0.617 Remote Similarity NPC25771
0.617 Remote Similarity NPC267514
0.6154 Remote Similarity NPC45283
0.6136 Remote Similarity NPC33761
0.6122 Remote Similarity NPC471958
0.6098 Remote Similarity NPC12889
0.6078 Remote Similarity NPC477458
0.6042 Remote Similarity NPC474202
0.6042 Remote Similarity NPC474362
0.6038 Remote Similarity NPC300121
0.6038 Remote Similarity NPC322461
0.6 Remote Similarity NPC101147
0.6 Remote Similarity NPC323278
0.5962 Remote Similarity NPC137396
0.5952 Remote Similarity NPC72258
0.5882 Remote Similarity NPC176819
0.5882 Remote Similarity NPC225974
0.5882 Remote Similarity NPC163984
0.5882 Remote Similarity NPC58970
0.587 Remote Similarity NPC221250
0.587 Remote Similarity NPC33489
0.5849 Remote Similarity NPC474805
0.5849 Remote Similarity NPC37644
0.5849 Remote Similarity NPC474141
0.5818 Remote Similarity NPC325977
0.5789 Remote Similarity NPC38455
0.5763 Remote Similarity NPC322457
0.5745 Remote Similarity NPC208936
0.5745 Remote Similarity NPC287397
0.5745 Remote Similarity NPC67920
0.5745 Remote Similarity NPC298710
0.5714 Remote Similarity NPC158853
0.5682 Remote Similarity NPC8416
0.5682 Remote Similarity NPC254764
0.5652 Remote Similarity NPC12319
0.5652 Remote Similarity NPC18205
0.5652 Remote Similarity NPC8270
0.5614 Remote Similarity NPC281195
0.5614 Remote Similarity NPC311852

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC130923 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
0.6136 Remote Similarity NPD5783 Phase 3
0.6087 Remote Similarity NPD9091 Suspended
0.6087 Remote Similarity NPD9297 Discontinued
0.5714 Remote Similarity NPD9090 Phase 3

Structure

External Identifiers

PubChem CID   70258
ChEMBL   CHEMBL224231
ZINC  

Physicochemical Properties

Molecular Weight:  96.02
ALogP:  -0.2384
MLogP:  1.79
XLogP:  -0.611
# Rotatable Bonds:  0
Polar Surface Area:  34.14
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  7

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs