Natural Product: NPC129976

Natural Product ID:  NPC129976
Common Name:   Cyclohexanone
IUPAC Name:   cyclohexanone
Synonyms:   Cyclohexanone
Molecular Formula:   C6H10O
Standard InCHIKey:  JHIVVAPYMSGYDF-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
Canonical SMILES:  O=C1CCCCC1
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 Faeces PMID[17314143]
NPO29641 Rhododendri daurici folium NA NA NA TCMSP*
NPO29545 Capsici fructus NA NA NA TCMSP*
NPO1736 Stephaniae tetrandrae radix NA NA NA TCMSP*
NPO29546 Eriobotryae folium NA NA NA TCMSP*
NPO12588 Cornus officinalis Species Cornaceae Eukaryota TCMSP*
NPO23877 Leonuri fructus NA NA NA TCMSP*
NPO29414 Schizonepetae herba NA NA NA TCMSP*
NPO28985 Radix bupleuri Species Lymnaeidae Eukaryota TCMSP*
NPO9445 Crocus sativus Species Iridaceae Eukaryota TM-MC*
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota TM-MC*
NPO420 Eucheuma muricatum Species Solieriaceae Eukaryota TCMID*

  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
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 35481.3 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 10417.9 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 89125.1 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 100000 nM PubChem BioAssay data set
NPT154 Individual Protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency 1995.3 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 1458.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54482.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 22979.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1949.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 57722 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 80809.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2867.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 22775.2 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 NPC129976 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
0.84 Intermediate Similarity NPC66624
0.8077 Intermediate Similarity NPC79591
0.8 Intermediate Similarity NPC30338
0.7917 Intermediate Similarity NPC32603
0.76 Intermediate Similarity NPC254524
0.76 Intermediate Similarity NPC33928
0.75 Intermediate Similarity NPC141986
0.75 Intermediate Similarity NPC198118
0.75 Intermediate Similarity NPC295442
0.75 Intermediate Similarity NPC38859
0.7241 Intermediate Similarity NPC4962
0.7241 Intermediate Similarity NPC196434
0.7241 Intermediate Similarity NPC29561
0.7241 Intermediate Similarity NPC42403
0.7241 Intermediate Similarity NPC79887
0.7241 Intermediate Similarity NPC158107
0.7241 Intermediate Similarity NPC222997
0.7241 Intermediate Similarity NPC153439
0.7241 Intermediate Similarity NPC221192
0.72 Intermediate Similarity NPC222945
0.7143 Intermediate Similarity NPC100997
0.7083 Intermediate Similarity NPC147212
0.7 Intermediate Similarity NPC168982
0.6923 Remote Similarity NPC185768
0.6786 Remote Similarity NPC59581
0.6774 Remote Similarity NPC149101
0.6774 Remote Similarity NPC225318
0.6774 Remote Similarity NPC268596
0.6774 Remote Similarity NPC76608
0.6774 Remote Similarity NPC16578
0.6667 Remote Similarity NPC211453
0.6429 Remote Similarity NPC307594
0.6429 Remote Similarity NPC227197
0.6364 Remote Similarity NPC248190
0.6333 Remote Similarity NPC32279
0.6216 Remote Similarity NPC59570
0.6216 Remote Similarity NPC45270
0.6216 Remote Similarity NPC135077
0.6216 Remote Similarity NPC215118
0.6176 Remote Similarity NPC121215
0.6071 Remote Similarity NPC91093
0.6071 Remote Similarity NPC164646
0.6 Remote Similarity NPC171188
0.6 Remote Similarity NPC301919
0.5938 Remote Similarity NPC321646
0.5926 Remote Similarity NPC83723
0.5833 Remote Similarity NPC109026
0.5833 Remote Similarity NPC220061
0.5758 Remote Similarity NPC49151
0.5758 Remote Similarity NPC179831
0.5758 Remote Similarity NPC261991
0.5758 Remote Similarity NPC262505
0.5758 Remote Similarity NPC254713
0.575 Remote Similarity NPC171783
0.5676 Remote Similarity NPC223315
0.5625 Remote Similarity NPC248139

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC129976 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
0.5625 Remote Similarity NPD62 Approved

Structure

External Identifiers

PubChem CID   7967
ChEMBL   CHEMBL18850
ZINC  

Physicochemical Properties

Molecular Weight:  98.07
ALogP:  -1.0582
MLogP:  2.01
XLogP:  0.92
# Rotatable Bonds:  0
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  7

Download Data

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Similar NPs/Drugs