Natural Product: NPC24833

Natural Product ID:  NPC24833
Common Name:   Cyclopent-2-Enone
IUPAC Name:   cyclopent-2-en-1-one
Synonyms:   Cyclopent-2-Enone
Molecular Formula:   C5H6O
Standard InCHIKey:  BZKFMUIJRXWWQK-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2
Canonical SMILES:  C1CC=CC1=O
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
NPO7443 Platycodon grandiforus Species Campanulaceae Eukaryota TCMSP*
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota TM-MC*
NPO11438 Angelica gigas Species Apiaceae Eukaryota TM-MC*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TM-MC*
NPO28276 Artemisia argyi Species Asteraceae Eukaryota TM-MC*
NPO10492 Artemisia montana Species Asteraceae Eukaryota TM-MC*
NPO25094 Artemisia princeps Species Asteraceae Eukaryota TM-MC*
NPO16501 Capsicum annuum Species Solanaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified ED50 > 50 ug/ml 691008
NPT1490 Cell Line Ehrlich Mus musculus TGI = 74.8 % 845864
NPT2 Others Unspecified ED50 = 50 ug/ml 845864

  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 NPC24833 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 NPC130923
0.8205 Intermediate Similarity NPC113082
0.7857 Intermediate Similarity NPC471753
0.75 Intermediate Similarity NPC217923
0.75 Intermediate Similarity NPC100380
0.75 Intermediate Similarity NPC471752
0.7368 Intermediate Similarity NPC269641
0.7297 Intermediate Similarity NPC304788
0.725 Intermediate Similarity NPC155880
0.725 Intermediate Similarity NPC92863
0.7209 Intermediate Similarity NPC216921
0.7179 Intermediate Similarity NPC38497
0.7174 Intermediate Similarity NPC145311
0.7045 Intermediate Similarity NPC477686
0.7 Intermediate Similarity NPC185839
0.7 Intermediate Similarity NPC279300
0.6957 Remote Similarity NPC324812
0.6944 Remote Similarity NPC155900
0.6905 Remote Similarity NPC111474
0.6889 Remote Similarity NPC191337
0.6889 Remote Similarity NPC166788
0.6842 Remote Similarity NPC266979
0.6829 Remote Similarity NPC180840
0.6818 Remote Similarity NPC292463
0.6818 Remote Similarity NPC301972
0.675 Remote Similarity NPC75204
0.6735 Remote Similarity NPC471751
0.6667 Remote Similarity NPC267514
0.6667 Remote Similarity NPC33761
0.6667 Remote Similarity NPC15325
0.6667 Remote Similarity NPC12889
0.6667 Remote Similarity NPC118788
0.6667 Remote Similarity NPC25771
0.6667 Remote Similarity NPC145755
0.66 Remote Similarity NPC296311
0.6585 Remote Similarity NPC220061
0.6571 Remote Similarity NPC94980
0.6512 Remote Similarity NPC323278
0.6512 Remote Similarity NPC101147
0.65 Remote Similarity NPC72258
0.6415 Remote Similarity NPC281230
0.6383 Remote Similarity NPC8610
0.6383 Remote Similarity NPC262558
0.6364 Remote Similarity NPC33489
0.6364 Remote Similarity NPC270170
0.6364 Remote Similarity NPC7754
0.6327 Remote Similarity NPC474391
0.6327 Remote Similarity NPC176819
0.6327 Remote Similarity NPC163984
0.6327 Remote Similarity NPC58970
0.6275 Remote Similarity NPC37644
0.6275 Remote Similarity NPC45283
0.625 Remote Similarity NPC471958
0.6222 Remote Similarity NPC298710
0.6222 Remote Similarity NPC287397
0.6222 Remote Similarity NPC67920
0.6222 Remote Similarity NPC208936
0.62 Remote Similarity NPC477458
0.619 Remote Similarity NPC8416
0.619 Remote Similarity NPC254764
0.617 Remote Similarity NPC474202
0.617 Remote Similarity NPC474362
0.6154 Remote Similarity NPC300121
0.6154 Remote Similarity NPC322461
0.6136 Remote Similarity NPC12319
0.6136 Remote Similarity NPC18205
0.6111 Remote Similarity NPC192843
0.6 Remote Similarity NPC225974
0.6 Remote Similarity NPC221250
0.6 Remote Similarity NPC228776
0.6 Remote Similarity NPC32351
0.5962 Remote Similarity NPC474805
0.5962 Remote Similarity NPC474141
0.5926 Remote Similarity NPC325977
0.5882 Remote Similarity NPC64866
0.5862 Remote Similarity NPC322457
0.5778 Remote Similarity NPC8270
0.5769 Remote Similarity NPC137396
0.5714 Remote Similarity NPC281195
0.5714 Remote Similarity NPC311852
0.569 Remote Similarity NPC97322
0.569 Remote Similarity NPC260573
0.5686 Remote Similarity NPC220191
0.566 Remote Similarity NPC14002
0.566 Remote Similarity NPC23117
0.566 Remote Similarity NPC268564
0.5641 Remote Similarity NPC8466
0.5636 Remote Similarity NPC20603
0.5625 Remote Similarity NPC114841
0.5614 Remote Similarity NPC329550
0.5614 Remote Similarity NPC106851
0.5614 Remote Similarity NPC274927
0.5614 Remote Similarity NPC38455
0.56 Remote Similarity NPC91962

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC24833 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
0.6667 Remote Similarity NPD5783 Phase 3
0.587 Remote Similarity NPD9091 Suspended
0.587 Remote Similarity NPD9297 Discontinued

Structure

External Identifiers

PubChem CID   13588
ChEMBL   CHEMBL52190
ZINC  

Physicochemical Properties

Molecular Weight:  82.04
ALogP:  0.3877
MLogP:  1.9
XLogP:  0.237
# Rotatable Bonds:  0
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  6

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs