Natural Product: NPC254524

Natural Product ID:  NPC254524
Common Name:   Cyclopentanone
IUPAC Name:   cyclopentanone
Synonyms:   Cyclopentanone
Molecular Formula:   C5H8O
Standard InCHIKey:  BGTOWKSIORTVQH-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2
Canonical SMILES:  O=C1CCCC1
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
NPO9445 Crocus sativus Species Iridaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1528 Individual Protein Phenylethanolamine N-methyltransferase Bos taurus IC50 > 1000000 nM 7205880
NPT2 Others Unspecified Potency 1112.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 69567.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 442.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68589.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Ratio = 101.07 26733477
NPT2 Others Unspecified Ratio = 113.72 26733477
NPT2 Others Unspecified Ratio = 129.19 26733477
NPT2 Others Unspecified Ratio = 82.79 26733477

  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 NPC254524 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
0.8182 Intermediate Similarity NPC141986
0.7917 Intermediate Similarity NPC30338
0.7826 Intermediate Similarity NPC32603
0.7826 Intermediate Similarity NPC222945
0.7727 Intermediate Similarity NPC147212
0.76 Intermediate Similarity NPC66624
0.76 Intermediate Similarity NPC129976
0.75 Intermediate Similarity NPC33928
0.75 Intermediate Similarity NPC185768
0.7308 Intermediate Similarity NPC79591
0.7273 Intermediate Similarity NPC211453
0.7037 Intermediate Similarity NPC100997
0.6923 Remote Similarity NPC227197
0.6923 Remote Similarity NPC307594
0.6786 Remote Similarity NPC198118
0.6786 Remote Similarity NPC38859
0.6786 Remote Similarity NPC295442
0.6774 Remote Similarity NPC248190
0.6562 Remote Similarity NPC121215
0.6552 Remote Similarity NPC42403
0.6552 Remote Similarity NPC79887
0.6552 Remote Similarity NPC221192
0.6552 Remote Similarity NPC4962
0.6552 Remote Similarity NPC158107
0.6552 Remote Similarity NPC29561
0.6552 Remote Similarity NPC196434
0.6552 Remote Similarity NPC153439
0.6552 Remote Similarity NPC222997
0.6538 Remote Similarity NPC91093
0.6538 Remote Similarity NPC164646
0.6522 Remote Similarity NPC171188
0.64 Remote Similarity NPC83723
0.6333 Remote Similarity NPC168982
0.6129 Remote Similarity NPC76608
0.6129 Remote Similarity NPC225318
0.6129 Remote Similarity NPC268596
0.6129 Remote Similarity NPC16578
0.6129 Remote Similarity NPC149101
0.6071 Remote Similarity NPC59581
0.6 Remote Similarity NPC223315
0.6 Remote Similarity NPC248139
0.5909 Remote Similarity NPC200333
0.5806 Remote Similarity NPC321646
0.5769 Remote Similarity NPC37479
0.5758 Remote Similarity NPC7814
0.5758 Remote Similarity NPC127142
0.5667 Remote Similarity NPC32279
0.5667 Remote Similarity NPC287782
0.5625 Remote Similarity NPC228727

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC254524 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
0.6 Remote Similarity NPD62 Approved
0.5758 Remote Similarity NPD8857 Approved

Structure

External Identifiers

PubChem CID   8452
ChEMBL   CHEMBL18620
ZINC  

Physicochemical Properties

Molecular Weight:  84.06
ALogP:  -0.7702
MLogP:  1.9
XLogP:  0.351
# Rotatable Bonds:  0
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  6

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs