Natural Product: NPC228727

Natural Product ID:  NPC228727
Common Name:   4-Methoxy-4-Methylpentan-2-One
IUPAC Name:   4-methoxy-4-methylpentan-2-one
Synonyms:  
Molecular Formula:   C7H14O2
Standard InCHIKey:  KOKPBCHLPVDQTK-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H14O2/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3
Canonical SMILES:  COC(CC(=O)C)(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
NPO236 Sojae semen nigrum NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 4896.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 389 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 17228.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54482.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61644.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61130.6 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 NPC228727 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
0.8438 Intermediate Similarity NPC94196
0.7333 Intermediate Similarity NPC307594
0.7273 Intermediate Similarity NPC302611
0.7 Intermediate Similarity NPC91093
0.6897 Remote Similarity NPC222945
0.6875 Remote Similarity NPC100997
0.6774 Remote Similarity NPC227197
0.6667 Remote Similarity NPC185768
0.6667 Remote Similarity NPC33928
0.6552 Remote Similarity NPC141986
0.6452 Remote Similarity NPC30338
0.6333 Remote Similarity NPC32603
0.6333 Remote Similarity NPC83723
0.6316 Remote Similarity NPC233231
0.6286 Remote Similarity NPC21374
0.6286 Remote Similarity NPC321646
0.625 Remote Similarity NPC28246
0.6216 Remote Similarity NPC248190
0.6207 Remote Similarity NPC147212
0.6176 Remote Similarity NPC287782
0.6136 Remote Similarity NPC133771
0.6061 Remote Similarity NPC79591
0.6053 Remote Similarity NPC121215
0.6 Remote Similarity NPC38930
0.5946 Remote Similarity NPC168714
0.5946 Remote Similarity NPC41007
0.5946 Remote Similarity NPC35371
0.5946 Remote Similarity NPC178643
0.5946 Remote Similarity NPC217218
0.5882 Remote Similarity NPC143211
0.5862 Remote Similarity NPC171188
0.5862 Remote Similarity NPC328688
0.5862 Remote Similarity NPC211453
0.5833 Remote Similarity NPC320981
0.5814 Remote Similarity NPC310220
0.5789 Remote Similarity NPC307027
0.5758 Remote Similarity NPC289974
0.5758 Remote Similarity NPC66624
0.5758 Remote Similarity NPC304927
0.575 Remote Similarity NPC14608
0.5714 Remote Similarity NPC55956
0.5714 Remote Similarity NPC281943
0.5714 Remote Similarity NPC317739
0.5714 Remote Similarity NPC320331
0.5676 Remote Similarity NPC12904
0.5676 Remote Similarity NPC280532
0.5641 Remote Similarity NPC168052
0.5641 Remote Similarity NPC250870
0.5641 Remote Similarity NPC191084
0.5625 Remote Similarity NPC254524
0.5625 Remote Similarity NPC8187
0.56 Remote Similarity NPC233143

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC228727 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
0.6364 Remote Similarity NPD106 Approved
0.5882 Remote Similarity NPD8990 Clinical (unspecified phase)
0.5833 Remote Similarity NPD8590 Approved
0.5641 Remote Similarity NPD9447 Approved

Structure

External Identifiers

PubChem CID   7884
ChEMBL   CHEMBL3185318
ZINC  

Physicochemical Properties

Molecular Weight:  130.10
ALogP:  0.3232
MLogP:  2.01
XLogP:  0.702
# Rotatable Bonds:  7
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  9

Download Data

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