Natural Product: NPC227197

Natural Product ID:  NPC227197
Common Name:   3-Methylpentan-2-One
IUPAC Name:   3-methylpentan-2-one
Synonyms:  
Molecular Formula:   C6H12O
Standard InCHIKey:  UIHCLUNTQKBZGK-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3
Canonical SMILES:  CCC(C(=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
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota TM-MC*
NPO13879 Humulus lupulus Species Cannabaceae Eukaryota TM-MC*
NPO18046 Mosla chinensis Species Lamiaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 66988.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 53673 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 21367.6 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 NPC227197 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
0.9167 High Similarity NPC307594
0.875 High Similarity NPC91093
0.8696 High Similarity NPC83723
0.8462 Intermediate Similarity NPC100997
0.8261 Intermediate Similarity NPC141986
0.7917 Intermediate Similarity NPC32603
0.7917 Intermediate Similarity NPC222945
0.7826 Intermediate Similarity NPC147212
0.76 Intermediate Similarity NPC185768
0.76 Intermediate Similarity NPC33928
0.7586 Intermediate Similarity NPC321646
0.7419 Intermediate Similarity NPC248190
0.7391 Intermediate Similarity NPC211453
0.7308 Intermediate Similarity NPC30338
0.7188 Intermediate Similarity NPC121215
0.7037 Intermediate Similarity NPC304927
0.7037 Intermediate Similarity NPC289974
0.7037 Intermediate Similarity NPC66624
0.6923 Remote Similarity NPC254524
0.6897 Remote Similarity NPC287782
0.6786 Remote Similarity NPC79591
0.6774 Remote Similarity NPC228727
0.6774 Remote Similarity NPC280532
0.6667 Remote Similarity NPC171188
0.6571 Remote Similarity NPC223315
0.6562 Remote Similarity NPC94196
0.6429 Remote Similarity NPC129976
0.6364 Remote Similarity NPC307027
0.6333 Remote Similarity NPC295442
0.6296 Remote Similarity NPC133819
0.6216 Remote Similarity NPC135077
0.6216 Remote Similarity NPC45270
0.6216 Remote Similarity NPC59570
0.6216 Remote Similarity NPC215118
0.6176 Remote Similarity NPC218357
0.6129 Remote Similarity NPC122768
0.6129 Remote Similarity NPC151140
0.6129 Remote Similarity NPC222997
0.6129 Remote Similarity NPC42403
0.6129 Remote Similarity NPC29561
0.6129 Remote Similarity NPC4962
0.6129 Remote Similarity NPC79887
0.6129 Remote Similarity NPC221192
0.6129 Remote Similarity NPC196434
0.6129 Remote Similarity NPC104195
0.6129 Remote Similarity NPC61066
0.6129 Remote Similarity NPC153439
0.6111 Remote Similarity NPC38930
0.6087 Remote Similarity NPC200333
0.6071 Remote Similarity NPC164646
0.5946 Remote Similarity NPC141634
0.5938 Remote Similarity NPC21374
0.5938 Remote Similarity NPC168982
0.5926 Remote Similarity NPC37479
0.5897 Remote Similarity NPC18397
0.5806 Remote Similarity NPC198118
0.5806 Remote Similarity NPC38859
0.5758 Remote Similarity NPC76608
0.5758 Remote Similarity NPC149101
0.5758 Remote Similarity NPC268596
0.5758 Remote Similarity NPC225318
0.5758 Remote Similarity NPC16578
0.575 Remote Similarity NPC171783
0.5667 Remote Similarity NPC211250
0.5667 Remote Similarity NPC230726
0.5667 Remote Similarity NPC59581
0.5625 Remote Similarity NPC158107
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 NPC227197 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
0.6176 Remote Similarity NPD9447 Approved
0.6 Remote Similarity NPD8990 Clinical (unspecified phase)
0.5833 Remote Similarity NPD9449 Clinical (unspecified phase)
0.5625 Remote Similarity NPD62 Approved

Structure

External Identifiers

PubChem CID   11262
ChEMBL   CHEMBL3182903
ZINC  

Physicochemical Properties

Molecular Weight:  100.09
ALogP:  -0.1958
MLogP:  2.01
XLogP:  1.3
# Rotatable Bonds:  5
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  7

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs