Natural Product: NPC222945

Natural Product ID:  NPC222945
Common Name:   2,3-Pentanedione
IUPAC Name:   pentane-2,3-dione
Synonyms:   Pentane-2,3-Dione
Molecular Formula:   C5H8O2
Standard InCHIKey:  TZMFJUDUGYTVRY-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3
Canonical SMILES:  CCC(=O)C(=O)C
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
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]
NPO29545 Capsici fructus NA NA NA TCMSP*
NPO1493 Hericium erinaceus Species Hericiaceae Eukaryota TCMID*

  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
NPT563 Organism Escherichia coli O157:H7 Escherichia coli O157:H7 GI = 9.6 % 14969531
NPT16 Organism Staphylococcus aureus Staphylococcus aureus GI = 47.4 % 14969531
NPT564 Organism Listeria monocytogenes Listeria monocytogenes GI = 26.2 % 14969531
NPT565 Organism Vibrio parahaemolyticus Vibrio parahaemolyticus GI = 39.3 % 14969531
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium GI = 25.5 % 14969531
NPT314 Organism Bacillus cereus Bacillus cereus GI = 26.9 % 14969531

  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 NPC222945 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
0.9524 High Similarity NPC33928
0.9524 High Similarity NPC185768
0.95 High Similarity NPC141986
0.9091 High Similarity NPC30338
0.9048 High Similarity NPC32603
0.9 High Similarity NPC147212
0.85 High Similarity NPC211453
0.85 High Similarity NPC171188
0.8333 Intermediate Similarity NPC79591
0.7917 Intermediate Similarity NPC227197
0.7917 Intermediate Similarity NPC66624
0.7917 Intermediate Similarity NPC307594
0.7826 Intermediate Similarity NPC254524
0.75 Intermediate Similarity NPC91093
0.7391 Intermediate Similarity NPC83723
0.7308 Intermediate Similarity NPC100997
0.72 Intermediate Similarity NPC129976
0.7143 Intermediate Similarity NPC168982
0.7037 Intermediate Similarity NPC295442
0.7 Intermediate Similarity NPC200333
0.6897 Remote Similarity NPC228727
0.68 Remote Similarity NPC164646
0.6786 Remote Similarity NPC222997
0.6786 Remote Similarity NPC196434
0.6786 Remote Similarity NPC248139
0.6786 Remote Similarity NPC4962
0.6786 Remote Similarity NPC42403
0.6786 Remote Similarity NPC79887
0.6786 Remote Similarity NPC221192
0.6786 Remote Similarity NPC29561
0.6786 Remote Similarity NPC153439
0.6667 Remote Similarity NPC37479
0.6667 Remote Similarity NPC94196
0.6552 Remote Similarity NPC302611
0.6552 Remote Similarity NPC321646
0.6538 Remote Similarity NPC28246
0.6452 Remote Similarity NPC127142
0.6452 Remote Similarity NPC248190
0.6452 Remote Similarity NPC7814
0.6429 Remote Similarity NPC198118
0.6429 Remote Similarity NPC38859
0.64 Remote Similarity NPC203105
0.64 Remote Similarity NPC8187
0.6333 Remote Similarity NPC225318
0.6333 Remote Similarity NPC268596
0.6333 Remote Similarity NPC149101
0.6333 Remote Similarity NPC76608
0.6333 Remote Similarity NPC16578
0.6296 Remote Similarity NPC59581
0.6296 Remote Similarity NPC149209
0.625 Remote Similarity NPC121215
0.6207 Remote Similarity NPC292641
0.6207 Remote Similarity NPC270334
0.6207 Remote Similarity NPC158107
0.6207 Remote Similarity NPC174368
0.6071 Remote Similarity NPC143211
0.6061 Remote Similarity NPC301919
0.6 Remote Similarity NPC320981
0.6 Remote Similarity NPC5934
0.5938 Remote Similarity NPC307027
0.5926 Remote Similarity NPC304927
0.5926 Remote Similarity NPC289974
0.5926 Remote Similarity NPC41485
0.5926 Remote Similarity NPC32280
0.5882 Remote Similarity NPC109026
0.5862 Remote Similarity NPC287782
0.5862 Remote Similarity NPC32279
0.5806 Remote Similarity NPC12904
0.5806 Remote Similarity NPC280532
0.5769 Remote Similarity NPC133819
0.5714 Remote Similarity NPC127134
0.5714 Remote Similarity NPC211250
0.5714 Remote Similarity NPC230726
0.5714 Remote Similarity NPC314668
0.5714 Remote Similarity NPC286233
0.5714 Remote Similarity NPC166804
0.5714 Remote Similarity NPC38930
0.5667 Remote Similarity NPC122768
0.5667 Remote Similarity NPC104195
0.5667 Remote Similarity NPC180423
0.5667 Remote Similarity NPC61066
0.5667 Remote Similarity NPC151140
0.5667 Remote Similarity NPC155900
0.5625 Remote Similarity NPC175342
0.5625 Remote Similarity NPC286695
0.56 Remote Similarity NPC260610

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC222945 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
0.6786 Remote Similarity NPD62 Approved
0.6667 Remote Similarity NPD8616 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8615 Phase 2
0.6667 Remote Similarity NPD106 Approved
0.6452 Remote Similarity NPD8857 Approved
0.6087 Remote Similarity NPD8200 Phase 2
0.6071 Remote Similarity NPD8990 Clinical (unspecified phase)
0.6 Remote Similarity NPD8856 Phase 2
0.6 Remote Similarity NPD8590 Approved
0.6 Remote Similarity NPD8190 Phase 2
0.5714 Remote Similarity NPD8989 Approved
0.5714 Remote Similarity NPD8189 Approved

Structure

External Identifiers

PubChem CID   11747
ChEMBL   CHEMBL192809
ZINC  

Physicochemical Properties

Molecular Weight:  100.05
ALogP:  -0.4316
MLogP:  1.79
XLogP:  0.089
# Rotatable Bonds:  4
Polar Surface Area:  34.14
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  7

Download Data

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Similar NPs/Drugs