Natural Product: NPC109034

Natural Product ID:  NPC109034
Common Name:   2-Methyl-(E)-2-Butenal
IUPAC Name:   (E)-2-methylbut-2-enal
Synonyms:  
Molecular Formula:   C5H8O
Standard InCHIKey:  ACWQBUSCFPJUPN-HWKANZROSA-N
Standard InCHI:  InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
Canonical SMILES:  C/C=C(/C=O)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
NPO22233 Allium schoenoprasum Species Amaryllidaceae Eukaryota TCM_Taiwan*
NPO4054 Lysimachiae foenigraeci herba NA NA NA TCMSP*
NPO17237 Ephedra herba Species Ephedraceae Eukaryota TCMSP*
NPO23230 Allium cepa Species Amaryllidaceae Eukaryota TM-MC*
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota TM-MC*
NPO2837 Aloe spicata Species Asphodelaceae Eukaryota TM-MC*
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota TM-MC*
NPO11438 Angelica gigas Species Apiaceae Eukaryota TM-MC*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT348 Organism Myzus persicae Myzus persicae LD90 = 123.6 ug/ml 10995371
NPT348 Organism Myzus persicae Myzus persicae LD50 = 76.6 ug/ml 10995371

  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 NPC109034 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
0.9667 High Similarity NPC273054
0.8824 High Similarity NPC254764
0.8387 Intermediate Similarity NPC8466
0.8182 Intermediate Similarity NPC144407
0.8108 Intermediate Similarity NPC101147
0.7941 Intermediate Similarity NPC146507
0.7714 Intermediate Similarity NPC72258
0.7632 Intermediate Similarity NPC18205
0.7632 Intermediate Similarity NPC12319
0.75 Intermediate Similarity NPC75204
0.7429 Intermediate Similarity NPC310810
0.7297 Intermediate Similarity NPC8416
0.7297 Intermediate Similarity NPC279300
0.7222 Intermediate Similarity NPC269641
0.7097 Intermediate Similarity NPC235797
0.6923 Remote Similarity NPC33761
0.675 Remote Similarity NPC323278
0.6667 Remote Similarity NPC266979
0.6585 Remote Similarity NPC33489
0.6486 Remote Similarity NPC12889
0.6452 Remote Similarity NPC133819
0.6429 Remote Similarity NPC208936
0.6429 Remote Similarity NPC67920
0.6429 Remote Similarity NPC287397
0.6429 Remote Similarity NPC298710
0.6383 Remote Similarity NPC234829
0.6341 Remote Similarity NPC111474
0.6304 Remote Similarity NPC477789
0.6279 Remote Similarity NPC106819
0.6154 Remote Similarity NPC308418
0.6129 Remote Similarity NPC37479
0.6111 Remote Similarity NPC242117
0.6087 Remote Similarity NPC324812
0.6061 Remote Similarity NPC289974
0.6061 Remote Similarity NPC304927
0.6042 Remote Similarity NPC30433
0.6 Remote Similarity NPC100809
0.6 Remote Similarity NPC209431
0.5909 Remote Similarity NPC216921
0.5882 Remote Similarity NPC188789
0.587 Remote Similarity NPC195246
0.587 Remote Similarity NPC276009
0.587 Remote Similarity NPC22098
0.5833 Remote Similarity NPC15789
0.5833 Remote Similarity NPC236338
0.5833 Remote Similarity NPC155900
0.5814 Remote Similarity NPC159773
0.5778 Remote Similarity NPC477686
0.5758 Remote Similarity NPC164646
0.575 Remote Similarity NPC38497
0.5667 Remote Similarity NPC1502
0.5652 Remote Similarity NPC191337
0.5652 Remote Similarity NPC166788
0.5641 Remote Similarity NPC217161
0.561 Remote Similarity NPC185839

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC109034 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
0.5676 Remote Similarity NPD9114 Clinical (unspecified phase)
0.561 Remote Similarity NPD9115 Approved

Structure

External Identifiers

PubChem CID   5321950
ChEMBL   CHEMBL53493
ZINC  

Physicochemical Properties

Molecular Weight:  84.06
ALogP:  1.1613
MLogP:  1.9
XLogP:  0.998
# Rotatable Bonds:  3
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  6

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs