Natural Product: NPC121215

Natural Product ID:  NPC121215
Common Name:   2-Methylcyclopentane-1,3-Dione
IUPAC Name:   2-methylcyclopentane-1,3-dione
Synonyms:  
Molecular Formula:   C6H8O2
Standard InCHIKey:  HXZILEQYFQYQCE-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3
Canonical SMILES:  CC1C(=O)CCC1=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
NPO7727 Momordicae fructus NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT203 Individual Protein Carboxylesterase 2 Homo sapiens Ki > 100000 nM 15828829
NPT166 Individual Protein Acyl coenzyme A:cholesterol acyltransferase Homo sapiens Ki > 100000 nM 15828829
NPT2610 Individual Protein Acyl coenzyme A:cholesterol acyltransferase Oryctolagus cuniculus Ki > 100000 nM 15828829
NPT204 Individual Protein Acetylcholinesterase Homo sapiens Ki > 100000 nM 15828829
NPT439 Individual Protein Butyrylcholinesterase Homo sapiens Ki > 100000 nM 15828829

  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 NPC121215 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
0.9091 High Similarity NPC248190
0.7812 Intermediate Similarity NPC100997
0.7632 Intermediate Similarity NPC223315
0.7317 Intermediate Similarity NPC18397
0.7188 Intermediate Similarity NPC307594
0.7188 Intermediate Similarity NPC227197
0.7 Intermediate Similarity NPC141634
0.697 Remote Similarity NPC79591
0.6875 Remote Similarity NPC30338
0.6875 Remote Similarity NPC91093
0.6667 Remote Similarity NPC66624
0.6667 Remote Similarity NPC321646
0.6562 Remote Similarity NPC185768
0.6562 Remote Similarity NPC254524
0.6562 Remote Similarity NPC33928
0.6522 Remote Similarity NPC20017
0.6429 Remote Similarity NPC135077
0.6429 Remote Similarity NPC59570
0.6429 Remote Similarity NPC215118
0.6429 Remote Similarity NPC45270
0.641 Remote Similarity NPC218357
0.6304 Remote Similarity NPC40249
0.6304 Remote Similarity NPC83187
0.6304 Remote Similarity NPC173996
0.6304 Remote Similarity NPC98246
0.6304 Remote Similarity NPC131981
0.6304 Remote Similarity NPC285814
0.625 Remote Similarity NPC222945
0.625 Remote Similarity NPC83723
0.625 Remote Similarity NPC32603
0.6216 Remote Similarity NPC168982
0.6176 Remote Similarity NPC129976
0.617 Remote Similarity NPC294440
0.6111 Remote Similarity NPC295442
0.6111 Remote Similarity NPC287782
0.6098 Remote Similarity NPC252843
0.6053 Remote Similarity NPC228727
0.6042 Remote Similarity NPC258672
0.6042 Remote Similarity NPC293343
0.6042 Remote Similarity NPC247786
0.6 Remote Similarity NPC171783
0.5952 Remote Similarity NPC38930
0.5946 Remote Similarity NPC222997
0.5946 Remote Similarity NPC29561
0.5946 Remote Similarity NPC79887
0.5946 Remote Similarity NPC4962
0.5946 Remote Similarity NPC42403
0.5946 Remote Similarity NPC221192
0.5946 Remote Similarity NPC153439
0.5946 Remote Similarity NPC196434
0.5938 Remote Similarity NPC141986
0.5909 Remote Similarity NPC248763
0.5909 Remote Similarity NPC325452
0.5897 Remote Similarity NPC94196
0.5854 Remote Similarity NPC301919
0.5814 Remote Similarity NPC3531
0.58 Remote Similarity NPC274182
0.5769 Remote Similarity NPC319589
0.5769 Remote Similarity NPC53245
0.5769 Remote Similarity NPC288296
0.5745 Remote Similarity NPC282440
0.5714 Remote Similarity NPC69245
0.5686 Remote Similarity NPC471751
0.5676 Remote Similarity NPC38859
0.5676 Remote Similarity NPC198118
0.5641 Remote Similarity NPC225318
0.5641 Remote Similarity NPC268596
0.5641 Remote Similarity NPC280532
0.5641 Remote Similarity NPC149101
0.5641 Remote Similarity NPC76608
0.5641 Remote Similarity NPC16578
0.5625 Remote Similarity NPC236355
0.5625 Remote Similarity NPC59846
0.5625 Remote Similarity NPC4079
0.5625 Remote Similarity NPC147212
0.5625 Remote Similarity NPC14917

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC121215 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
0.65 Remote Similarity NPD9449 Clinical (unspecified phase)
0.641 Remote Similarity NPD9447 Approved
0.6304 Remote Similarity NPD344 Approved
0.6304 Remote Similarity NPD343 Approved
0.6304 Remote Similarity NPD345 Approved
0.5814 Remote Similarity NPD9450 Approved
0.5814 Remote Similarity NPD77 Approved
0.5682 Remote Similarity NPD9635 Discontinued

Structure

External Identifiers

PubChem CID   13005
ChEMBL   CHEMBL363186
ZINC  

Physicochemical Properties

Molecular Weight:  112.05
ALogP:  -0.1632
MLogP:  1.9
XLogP:  -0.685
# Rotatable Bonds:  1
Polar Surface Area:  34.14
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  8

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs