Natural Product: NPC287782

Natural Product ID:  NPC287782
Common Name:   2-Methylpentanal
IUPAC Name:   2-methylpentanal
Synonyms:  
Molecular Formula:   C6H12O
Standard InCHIKey:  FTZILAQGHINQQR-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3
Canonical SMILES:  CC(C=O)CCC
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 saliva PMID[24421258]
NPO18932 Melia azedarach Species Meliaceae Eukaryota TM-MC*
NPO18932.1 Melia azedarach var. toosendan Varieties Meliaceae Eukaryota TM-MC*
NPO26327 Chaenomeles sinensis Species Rosaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT348 Organism Myzus persicae Myzus persicae LD90 = 54.2 ug/ml 10995371
NPT348 Organism Myzus persicae Myzus persicae LD50 = 39.9 ug/ml 10995371
NPT2 Others Unspecified Potency 76958.8 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 NPC287782 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
0.8846 High Similarity NPC304927
0.8846 High Similarity NPC289974
0.8462 Intermediate Similarity NPC164646
0.8125 Intermediate Similarity NPC218357
0.8077 Intermediate Similarity NPC133819
0.7857 Intermediate Similarity NPC59581
0.7692 Intermediate Similarity NPC37479
0.7647 Intermediate Similarity NPC69245
0.7586 Intermediate Similarity NPC100997
0.75 Intermediate Similarity NPC307594
0.7333 Intermediate Similarity NPC32279
0.7143 Intermediate Similarity NPC91093
0.6897 Remote Similarity NPC227197
0.6667 Remote Similarity NPC49151
0.6667 Remote Similarity NPC261991
0.6667 Remote Similarity NPC262505
0.6667 Remote Similarity NPC179831
0.6667 Remote Similarity NPC254713
0.6538 Remote Similarity NPC1502
0.65 Remote Similarity NPC106819
0.6429 Remote Similarity NPC83723
0.6364 Remote Similarity NPC321646
0.6364 Remote Similarity NPC21374
0.6286 Remote Similarity NPC49615
0.6286 Remote Similarity NPC248190
0.6176 Remote Similarity NPC228727
0.6111 Remote Similarity NPC121215
0.6071 Remote Similarity NPC141986
0.6047 Remote Similarity NPC22098
0.6047 Remote Similarity NPC195246
0.6047 Remote Similarity NPC276009
0.6 Remote Similarity NPC41007
0.6 Remote Similarity NPC30338
0.6 Remote Similarity NPC178643
0.6 Remote Similarity NPC35371
0.6 Remote Similarity NPC168714
0.5952 Remote Similarity NPC114841
0.5946 Remote Similarity NPC301919
0.5938 Remote Similarity NPC39869
0.5938 Remote Similarity NPC276332
0.5909 Remote Similarity NPC13105
0.5862 Remote Similarity NPC32603
0.5862 Remote Similarity NPC222945
0.5806 Remote Similarity NPC66624
0.5789 Remote Similarity NPC14608
0.5789 Remote Similarity NPC252843
0.5769 Remote Similarity NPC146289
0.5758 Remote Similarity NPC317739
0.5758 Remote Similarity NPC52362
0.5758 Remote Similarity NPC281943
0.5714 Remote Similarity NPC319680
0.5714 Remote Similarity NPC147212
0.5714 Remote Similarity NPC237869
0.5714 Remote Similarity NPC280532
0.5676 Remote Similarity NPC316685
0.5667 Remote Similarity NPC185768
0.5667 Remote Similarity NPC33928
0.5667 Remote Similarity NPC254524
0.5641 Remote Similarity NPC38930
0.5641 Remote Similarity NPC325454
0.5641 Remote Similarity NPC223315
0.5625 Remote Similarity NPC79591
0.5625 Remote Similarity NPC201132

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC287782 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
0.6111 Remote Similarity NPD9447 Approved
0.5789 Remote Similarity NPD9449 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   31245
ChEMBL   CHEMBL2270061
ZINC  

Physicochemical Properties

Molecular Weight:  100.09
ALogP:  0.1213
MLogP:  2.01
XLogP:  2.018
# 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