Natural Product: NPC211453

Natural Product ID:  NPC211453
Common Name:   Butanone
IUPAC Name:   butan-2-one
Synonyms:   Butan-2-One; Butanone
Molecular Formula:   C4H8O
Standard InCHIKey:  ZWEHNKRNPOVVGH-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
Canonical SMILES:  CCC(=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 urine Geigy Scientific Tables, 8th Rev edition. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp., Basel, Switzerland c1981-1992.
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[2779169]
NPO29545 Capsici fructus NA NA NA TCMSP*
NPO29628 Rubi fructus NA NA NA TCMSP*
NPO29538 Curcumae radix NA NA NA TCMSP*
NPO24731 Sesami nigrum semen NA NA NA TCMSP*
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota TM-MC*
NPO2837 Aloe spicata Species Asphodelaceae Eukaryota TM-MC*
NPO23768 Camellia saluenensis Species Theaceae Eukaryota TCMID*

  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 = 56234.1 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 44668.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27084 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 NPC211453 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
0.9444 High Similarity NPC147212
0.8947 High Similarity NPC141986
0.8889 High Similarity NPC171188
0.85 High Similarity NPC32603
0.85 High Similarity NPC83723
0.85 High Similarity NPC222945
0.8235 Intermediate Similarity NPC200333
0.8095 Intermediate Similarity NPC185768
0.8095 Intermediate Similarity NPC33928
0.7727 Intermediate Similarity NPC30338
0.7727 Intermediate Similarity NPC91093
0.7391 Intermediate Similarity NPC66624
0.7391 Intermediate Similarity NPC227197
0.7391 Intermediate Similarity NPC307594
0.7273 Intermediate Similarity NPC254524
0.7083 Intermediate Similarity NPC79591
0.6818 Remote Similarity NPC37479
0.68 Remote Similarity NPC100997
0.6667 Remote Similarity NPC129976
0.6538 Remote Similarity NPC295442
0.6522 Remote Similarity NPC8187
0.6522 Remote Similarity NPC133819
0.6522 Remote Similarity NPC203105
0.6296 Remote Similarity NPC196434
0.6296 Remote Similarity NPC270334
0.6296 Remote Similarity NPC29561
0.6296 Remote Similarity NPC153439
0.6296 Remote Similarity NPC4962
0.6296 Remote Similarity NPC79887
0.6296 Remote Similarity NPC42403
0.6296 Remote Similarity NPC155900
0.6296 Remote Similarity NPC222997
0.6296 Remote Similarity NPC221192
0.625 Remote Similarity NPC164646
0.619 Remote Similarity NPC152773
0.619 Remote Similarity NPC1502
0.619 Remote Similarity NPC328688
0.6087 Remote Similarity NPC54016
0.6071 Remote Similarity NPC168982
0.6071 Remote Similarity NPC302611
0.6071 Remote Similarity NPC321646
0.6071 Remote Similarity NPC5934
0.6 Remote Similarity NPC41485
0.6 Remote Similarity NPC289974
0.6 Remote Similarity NPC28246
0.6 Remote Similarity NPC32280
0.6 Remote Similarity NPC304927
0.5926 Remote Similarity NPC198118
0.5926 Remote Similarity NPC38859
0.5862 Remote Similarity NPC225318
0.5862 Remote Similarity NPC16578
0.5862 Remote Similarity NPC76608
0.5862 Remote Similarity NPC149101
0.5862 Remote Similarity NPC228727
0.5862 Remote Similarity NPC268596
0.5769 Remote Similarity NPC149209
0.5769 Remote Similarity NPC94980
0.5769 Remote Similarity NPC230726
0.5769 Remote Similarity NPC59581
0.5769 Remote Similarity NPC166804
0.5769 Remote Similarity NPC314668
0.5769 Remote Similarity NPC286233
0.5769 Remote Similarity NPC127134
0.5769 Remote Similarity NPC211250
0.5714 Remote Similarity NPC292641
0.5714 Remote Similarity NPC158107
0.5714 Remote Similarity NPC248139
0.5667 Remote Similarity NPC94196
0.5652 Remote Similarity NPC106054
0.5652 Remote Similarity NPC260610
0.56 Remote Similarity NPC110107

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC211453 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
0.619 Remote Similarity NPD8200 Phase 2
0.6154 Remote Similarity NPD106 Approved
0.6087 Remote Similarity NPD8615 Phase 2
0.6087 Remote Similarity NPD8190 Phase 2
0.6087 Remote Similarity NPD8616 Clinical (unspecified phase)
0.6071 Remote Similarity NPD8856 Phase 2
0.5769 Remote Similarity NPD8189 Approved
0.5769 Remote Similarity NPD8989 Approved
0.5714 Remote Similarity NPD62 Approved

Structure

External Identifiers

PubChem CID   6569
ChEMBL   CHEMBL15849
ZINC  

Physicochemical Properties

Molecular Weight:  72.06
ALogP:  -0.1678
MLogP:  1.79
XLogP:  0.438
# Rotatable Bonds:  3
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  5

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs