Natural Product: NPC155900

Natural Product ID:  NPC155900
Common Name:   Pent-1-En-3-One
IUPAC Name:   pent-1-en-3-one
Synonyms:  
Molecular Formula:   C5H8O
Standard InCHIKey:  JLIDVCMBCGBIEY-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3
Canonical SMILES:  CCC(=O)C=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
NPO29545 Capsici fructus NA NA NA TCMSP*
NPO29555 Evodiae fructus NA NA NA TCMSP*
NPO22874 Bombyx mori Species Bombycidae Eukaryota TCMSP*
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota TM-MC*
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[21386183]
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency = 31622.8 nM PubChem BioAssay data set
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 12.6 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 1995.3 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 70794.6 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 42163.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 17782.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 31449.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 28029.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 66824.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 78998.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 70407.2 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 NPC155900 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
0.8889 High Similarity NPC94980
0.7941 Intermediate Similarity NPC220061
0.7353 Intermediate Similarity NPC269641
0.7027 Intermediate Similarity NPC217923
0.6944 Remote Similarity NPC24833
0.6842 Remote Similarity NPC113082
0.6842 Remote Similarity NPC111474
0.6765 Remote Similarity NPC304788
0.6765 Remote Similarity NPC266979
0.6757 Remote Similarity NPC130923
0.6757 Remote Similarity NPC92863
0.6757 Remote Similarity NPC155880
0.675 Remote Similarity NPC216921
0.6667 Remote Similarity NPC38497
0.6667 Remote Similarity NPC75204
0.6585 Remote Similarity NPC471753
0.6571 Remote Similarity NPC12889
0.6486 Remote Similarity NPC185839
0.6486 Remote Similarity NPC279300
0.6389 Remote Similarity NPC72258
0.6316 Remote Similarity NPC180840
0.6296 Remote Similarity NPC211453
0.625 Remote Similarity NPC270170
0.625 Remote Similarity NPC7754
0.619 Remote Similarity NPC145755
0.619 Remote Similarity NPC477686
0.619 Remote Similarity NPC267514
0.6154 Remote Similarity NPC33761
0.6136 Remote Similarity NPC324812
0.6071 Remote Similarity NPC225855
0.6071 Remote Similarity NPC147212
0.6053 Remote Similarity NPC254764
0.6053 Remote Similarity NPC8416
0.6047 Remote Similarity NPC166788
0.6047 Remote Similarity NPC191337
0.6 Remote Similarity NPC323278
0.6 Remote Similarity NPC101147
0.5952 Remote Similarity NPC301972
0.5952 Remote Similarity NPC292463
0.5909 Remote Similarity NPC100380
0.5909 Remote Similarity NPC471752
0.5882 Remote Similarity NPC8466
0.587 Remote Similarity NPC474391
0.587 Remote Similarity NPC15325
0.587 Remote Similarity NPC118788
0.5862 Remote Similarity NPC178306
0.5862 Remote Similarity NPC141986
0.5854 Remote Similarity NPC221250
0.5854 Remote Similarity NPC33489
0.5833 Remote Similarity NPC109034
0.5833 Remote Similarity NPC144407
0.5814 Remote Similarity NPC25771
0.5714 Remote Similarity NPC33192
0.5714 Remote Similarity NPC171188
0.5714 Remote Similarity NPC208936
0.5714 Remote Similarity NPC287397
0.5714 Remote Similarity NPC298710
0.5714 Remote Similarity NPC67920
0.5682 Remote Similarity NPC474202
0.5682 Remote Similarity NPC474362
0.5676 Remote Similarity NPC81989
0.5676 Remote Similarity NPC146507
0.5667 Remote Similarity NPC222945
0.5667 Remote Similarity NPC83723
0.5667 Remote Similarity NPC32603
0.5652 Remote Similarity NPC145311
0.5625 Remote Similarity NPC235797
0.561 Remote Similarity NPC18205
0.561 Remote Similarity NPC8270
0.561 Remote Similarity NPC2741
0.561 Remote Similarity NPC12319

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC155900 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
0.6154 Remote Similarity NPD5783 Phase 3
0.5714 Remote Similarity NPD9091 Suspended
0.5714 Remote Similarity NPD9297 Discontinued

Structure

External Identifiers

PubChem CID   15394
ChEMBL   CHEMBL1506228
ZINC  

Physicochemical Properties

Molecular Weight:  84.06
ALogP:  0.4231
MLogP:  1.9
XLogP:  0.727
# Rotatable Bonds:  3
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