Natural Product: NPC147212

Natural Product ID:  NPC147212
Common Name:   Pentan-3-One
IUPAC Name:   pentan-3-one
Synonyms:   Pentan-3-one
Molecular Formula:   C5H10O
Standard InCHIKey:  FDPIMTJIUBPUKL-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3
Canonical SMILES:  CCC(=O)CC
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
NPO16501 Capsicum annuum Species Solanaceae Eukaryota TM-MC*
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency = 14125.4 nM PubChem BioAssay data set
NPT53 Individual Protein 4'-phosphopantetheinyl transferase ffp Bacillus subtilis Potency = 56234.1 nM PubChem BioAssay data set
NPT55 Individual Protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 14091.9 nM PubChem BioAssay data set
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency 89125.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 616.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1095.8 nM PubChem BioAssay data set
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency 35481.3 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 NPC147212 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
0.9474 High Similarity NPC141986
0.9444 High Similarity NPC211453
0.9 High Similarity NPC222945
0.9 High Similarity NPC32603
0.8571 High Similarity NPC33928
0.8571 High Similarity NPC185768
0.8421 Intermediate Similarity NPC171188
0.8182 Intermediate Similarity NPC30338
0.8182 Intermediate Similarity NPC91093
0.8095 Intermediate Similarity NPC83723
0.7826 Intermediate Similarity NPC66624
0.7826 Intermediate Similarity NPC307594
0.7826 Intermediate Similarity NPC227197
0.7778 Intermediate Similarity NPC200333
0.7727 Intermediate Similarity NPC254524
0.75 Intermediate Similarity NPC79591
0.72 Intermediate Similarity NPC100997
0.7083 Intermediate Similarity NPC129976
0.6923 Remote Similarity NPC295442
0.6667 Remote Similarity NPC42403
0.6667 Remote Similarity NPC79887
0.6667 Remote Similarity NPC29561
0.6667 Remote Similarity NPC164646
0.6667 Remote Similarity NPC4962
0.6667 Remote Similarity NPC221192
0.6667 Remote Similarity NPC222997
0.6667 Remote Similarity NPC153439
0.6667 Remote Similarity NPC196434
0.6522 Remote Similarity NPC37479
0.6429 Remote Similarity NPC321646
0.6429 Remote Similarity NPC168982
0.6296 Remote Similarity NPC38859
0.6296 Remote Similarity NPC198118
0.625 Remote Similarity NPC133819
0.625 Remote Similarity NPC203105
0.625 Remote Similarity NPC8187
0.6207 Remote Similarity NPC16578
0.6207 Remote Similarity NPC268596
0.6207 Remote Similarity NPC228727
0.6207 Remote Similarity NPC225318
0.6207 Remote Similarity NPC149101
0.6207 Remote Similarity NPC76608
0.6154 Remote Similarity NPC59581
0.6071 Remote Similarity NPC248139
0.6071 Remote Similarity NPC155900
0.6071 Remote Similarity NPC158107
0.6071 Remote Similarity NPC270334
0.6 Remote Similarity NPC94196
0.5909 Remote Similarity NPC152773
0.5909 Remote Similarity NPC328688
0.5909 Remote Similarity NPC1502
0.5862 Remote Similarity NPC5934
0.5862 Remote Similarity NPC302611
0.5833 Remote Similarity NPC54016
0.5806 Remote Similarity NPC127142
0.5806 Remote Similarity NPC248190
0.5806 Remote Similarity NPC7814
0.5769 Remote Similarity NPC32280
0.5769 Remote Similarity NPC41485
0.5769 Remote Similarity NPC28246
0.5769 Remote Similarity NPC289974
0.5769 Remote Similarity NPC304927
0.5714 Remote Similarity NPC287782
0.5714 Remote Similarity NPC32279
0.5625 Remote Similarity NPC121215
0.56 Remote Similarity NPC39977

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC147212 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
0.6071 Remote Similarity NPD62 Approved
0.5926 Remote Similarity NPD106 Approved
0.5909 Remote Similarity NPD8200 Phase 2
0.5862 Remote Similarity NPD8856 Phase 2
0.5833 Remote Similarity NPD8190 Phase 2
0.5833 Remote Similarity NPD8615 Phase 2
0.5833 Remote Similarity NPD8616 Clinical (unspecified phase)
0.5806 Remote Similarity NPD8857 Approved

Structure

External Identifiers

PubChem CID   7288
ChEMBL   CHEMBL45315
ZINC  

Physicochemical Properties

Molecular Weight:  86.07
ALogP:  -0.0916
MLogP:  1.9
XLogP:  0.691
# Rotatable Bonds:  4
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  6

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs