Natural Product: NPC185768

Natural Product ID:  NPC185768
Common Name:   Pentane-2,4-Dione
IUPAC Name:   pentane-2,4-dione
Synonyms:   Pentane-2,4-Dione
Molecular Formula:   C5H8O2
Standard InCHIKey:  YRKCREAYFQTBPV-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
Canonical SMILES:  CC(=O)CC(=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
NPO1242 Balanops australiana Species Balanopaceae Eukaryota UNPD*
NPO5261 Sideroxylon cubense Species Sapotaceae Eukaryota UNPD*
NPO17593 Pinus sylvestris Species Pinaceae Eukaryota UNPD*
NPO15487 Gymnopus confluens Species Omphalotaceae Eukaryota UNPD*
NPO5584 Aldisa sanguinea Species Dorididae Eukaryota UNPD*
NPO6457 Pinus strobus Species Pinaceae Eukaryota UNPD*
NPO4949 Salvia yosgadensis Species Lamiaceae Eukaryota UNPD*
NPO7007 Eucalyptus jenseni Species Myrtaceae Eukaryota UNPD*
NPO14054 Penicillium janczewskii Species Aspergillaceae Eukaryota UNPD*
NPO1489 Pseudoplexaura flagellosa Species Plexauridae Eukaryota UNPD*
NPO8058 Pluchea odorata Species Asteraceae Eukaryota UNPD*
NPO3956 Maesa ramentacea Species Primulaceae Eukaryota UNPD*
NPO3261 Aplysina archeri Species Aplysinidae Eukaryota UNPD*
NPO24089 Alcea rosea Species Malvaceae Eukaryota UNPD*
NPO295 Kokoona reflexa Species Celastraceae Eukaryota UNPD*
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO18993 Araiostegiella perdurans Species Davalliaceae Eukaryota UNPD*
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO7449 Eleutherobia albiflora Species Alcyoniidae Eukaryota UNPD*
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota TM-MC*
NPO2837 Aloe spicata Species Asphodelaceae Eukaryota TM-MC*
NPO4274 Alcyonium utinomii Species Alcyoniidae Eukaryota UNPD*
NPO2408 Millettia laurentii Species Fabaceae Eukaryota UNPD*
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota UNPD*
NPO11747 Ocimum tenuiflorum Species Lamiaceae Eukaryota UNPD*
NPO2993 Nototodarus sloanii Species Ommastrephidae Eukaryota UNPD*
NPO3554 Aonidiella aurantii Species Diaspididae Eukaryota UNPD*
NPO2697 Monodora tenuifolia Species Annonaceae Eukaryota UNPD*
NPO3743 Sideritis brevibracteata Species Lamiaceae Eukaryota UNPD*
NPO7760 Macrolepiota neomastoidea Species Agaricaceae Eukaryota UNPD*
NPO5975 Aspergillus carneus Species Aspergillaceae Eukaryota UNPD*
NPO849 Euonymus tingens Species Celastraceae Eukaryota UNPD*
NPO422 Euphorbia cornigera Species Euphorbiaceae Eukaryota UNPD*
NPO7606 Salacia lehmbachii Species Celastraceae Eukaryota UNPD*
NPO25760 Aspergillus striatus Species Aspergillaceae Eukaryota UNPD*
NPO1390 Melolontha melolontha Species Scarabaeidae Eukaryota UNPD*
NPO6231 Cortinarius odoratus Species Cortinariaceae Eukaryota UNPD*
NPO2250 Hylocomium splendens Species Hylocomiaceae Eukaryota UNPD*
NPO3408 Viguiera decurrens Species Asteraceae Eukaryota UNPD*
NPO4564 Anguilla japonica Species Anguillidae Eukaryota UNPD*

  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
NPT270 Individual Protein Nitric oxide synthase, inducible Mus musculus Inhibition = -6 % 21189019
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis Inhibition = 5 % 21189019
NPT280 Individual Protein Matrix metalloproteinase 9 Homo sapiens Inhibition = -17 % 21189019
NPT69 Individual Protein Matrix metalloproteinase-1 Homo sapiens Inhibition = 10 % 21189019
NPT569 Individual Protein Matrix metalloproteinase 8 Homo sapiens Inhibition = -6 % 21189019
NPT570 Individual Protein Arachidonate 5-lipoxygenase Homo sapiens Inhibition = 42 % 21189019
NPT567 Individual Protein Matrix metalloproteinase 3 Homo sapiens Inhibition = -4 % 21189019
NPT568 Individual Protein Matrix metalloproteinase-2 Homo sapiens Inhibition = -5 % 21189019
NPT43 Individual Protein Tyrosinase Agaricus bisporus Inhibition = 77 % 21189019
NPT2 Others Unspecified Potency 57586.4 nM PubChem BioAssay data set

  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 NPC185768 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 NPC222945
0.9091 High Similarity NPC33928
0.9048 High Similarity NPC141986
0.8696 High Similarity NPC30338
0.8636 High Similarity NPC32603
0.8571 High Similarity NPC147212
0.8095 Intermediate Similarity NPC211453
0.8095 Intermediate Similarity NPC171188
0.8 Intermediate Similarity NPC79591
0.76 Intermediate Similarity NPC66624
0.76 Intermediate Similarity NPC227197
0.76 Intermediate Similarity NPC307594
0.75 Intermediate Similarity NPC254524
0.72 Intermediate Similarity NPC91093
0.7083 Intermediate Similarity NPC83723
0.7037 Intermediate Similarity NPC100997
0.6923 Remote Similarity NPC129976
0.6897 Remote Similarity NPC302611
0.6897 Remote Similarity NPC168982
0.6786 Remote Similarity NPC295442
0.6667 Remote Similarity NPC200333
0.6667 Remote Similarity NPC228727
0.6562 Remote Similarity NPC121215
0.6552 Remote Similarity NPC42403
0.6552 Remote Similarity NPC221192
0.6552 Remote Similarity NPC4962
0.6552 Remote Similarity NPC248139
0.6552 Remote Similarity NPC29561
0.6552 Remote Similarity NPC79887
0.6552 Remote Similarity NPC196434
0.6552 Remote Similarity NPC153439
0.6552 Remote Similarity NPC222997
0.6538 Remote Similarity NPC164646
0.6452 Remote Similarity NPC94196
0.64 Remote Similarity NPC37479
0.6364 Remote Similarity NPC301919
0.6333 Remote Similarity NPC321646
0.6333 Remote Similarity NPC320981
0.6296 Remote Similarity NPC28246
0.625 Remote Similarity NPC127142
0.625 Remote Similarity NPC7814
0.625 Remote Similarity NPC248190
0.6207 Remote Similarity NPC38859
0.6207 Remote Similarity NPC198118
0.6154 Remote Similarity NPC203105
0.6154 Remote Similarity NPC8187
0.6129 Remote Similarity NPC225318
0.6129 Remote Similarity NPC268596
0.6129 Remote Similarity NPC76608
0.6129 Remote Similarity NPC16578
0.6129 Remote Similarity NPC149101
0.6071 Remote Similarity NPC59581
0.6071 Remote Similarity NPC149209
0.6 Remote Similarity NPC158107
0.6 Remote Similarity NPC174368
0.6 Remote Similarity NPC292641
0.6 Remote Similarity NPC270334
0.5862 Remote Similarity NPC143211
0.5806 Remote Similarity NPC5934
0.5758 Remote Similarity NPC307027
0.5714 Remote Similarity NPC109026
0.5714 Remote Similarity NPC41485
0.5714 Remote Similarity NPC289974
0.5714 Remote Similarity NPC317945
0.5714 Remote Similarity NPC304927
0.5714 Remote Similarity NPC32280
0.5667 Remote Similarity NPC55956
0.5667 Remote Similarity NPC32279
0.5667 Remote Similarity NPC287782
0.5625 Remote Similarity NPC280532
0.5625 Remote Similarity NPC12904
0.56 Remote Similarity NPC237869

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC185768 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
0.7037 Intermediate Similarity NPD106 Approved
0.6552 Remote Similarity NPD62 Approved
0.64 Remote Similarity NPD8616 Clinical (unspecified phase)
0.64 Remote Similarity NPD8615 Phase 2
0.6333 Remote Similarity NPD8590 Approved
0.625 Remote Similarity NPD8857 Approved
0.5862 Remote Similarity NPD8990 Clinical (unspecified phase)
0.5833 Remote Similarity NPD8200 Phase 2
0.5806 Remote Similarity NPD8856 Phase 2
0.5769 Remote Similarity NPD8190 Phase 2

Structure

External Identifiers

PubChem CID   31261
ChEMBL   CHEMBL191625
ZINC  

Physicochemical Properties

Molecular Weight:  100.05
ALogP:  -0.473
MLogP:  1.79
XLogP:  0.231
# 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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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs