Natural Product: NPC8466

Natural Product ID:  NPC8466
Common Name:   Crotonaldehyde
IUPAC Name:   (E)-but-2-enal
Synonyms:   Crotonaldehyde
Molecular Formula:   C4H6O
Standard InCHIKey:  MLUCVPSAIODCQM-NSCUHMNNSA-N
Standard InCHI:  InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
Canonical SMILES:  C/C=C/C=O
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]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TCM_Taiwan*
NPO29631 Dichroae radix NA NA NA TCMSP*
NPO7443 Platycodon grandiforus Species Campanulaceae Eukaryota TCMSP*
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*
NPO28276 Artemisia argyi Species Asteraceae Eukaryota TM-MC*
NPO10492 Artemisia montana Species Asteraceae Eukaryota TM-MC*
NPO25094 Artemisia princeps Species Asteraceae Eukaryota TM-MC*
NPO20930 Patrinia scabiosifolia Species Caprifoliaceae Eukaryota TM-MC*
NPO9090 Patrinia villosa Species Caprifoliaceae Eukaryota TM-MC*
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota TM-MC*
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota TM-MC*
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TM-MC*
NPO1493 Hericium erinaceus Species Hericiaceae Eukaryota TCMID*
NPO11411 Gossypium herbaceum Species Malvaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT346 Individual Protein Transient receptor potential cation channel subfamily A member 1 Homo sapiens EC50 = 16000 nM 20356305
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 15848.9 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 NPC8466 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
0.9 High Similarity NPC144407
0.871 High Similarity NPC146507
0.8667 High Similarity NPC273054
0.8519 High Similarity NPC235797
0.8438 Intermediate Similarity NPC72258
0.8387 Intermediate Similarity NPC109034
0.8182 Intermediate Similarity NPC75204
0.8125 Intermediate Similarity NPC310810
0.7941 Intermediate Similarity NPC8416
0.7941 Intermediate Similarity NPC279300
0.75 Intermediate Similarity NPC33761
0.7429 Intermediate Similarity NPC254764
0.7297 Intermediate Similarity NPC323278
0.7105 Intermediate Similarity NPC33489
0.6923 Remote Similarity NPC298710
0.6923 Remote Similarity NPC208936
0.6923 Remote Similarity NPC67920
0.6923 Remote Similarity NPC287397
0.6842 Remote Similarity NPC18205
0.6842 Remote Similarity NPC101147
0.6842 Remote Similarity NPC12319
0.6452 Remote Similarity NPC94980
0.6389 Remote Similarity NPC297363
0.6389 Remote Similarity NPC60675
0.6154 Remote Similarity NPC147824
0.6136 Remote Similarity NPC324812
0.6 Remote Similarity NPC281043
0.6 Remote Similarity NPC297608
0.5946 Remote Similarity NPC269641
0.5897 Remote Similarity NPC63598
0.5882 Remote Similarity NPC323552
0.5882 Remote Similarity NPC155900
0.5833 Remote Similarity NPC266979
0.5833 Remote Similarity NPC304788
0.5789 Remote Similarity NPC65353
0.575 Remote Similarity NPC217923
0.575 Remote Similarity NPC298413
0.5714 Remote Similarity NPC1502
0.5714 Remote Similarity NPC41409
0.5676 Remote Similarity NPC12889
0.5676 Remote Similarity NPC63354
0.5676 Remote Similarity NPC98098
0.5676 Remote Similarity NPC224651
0.5667 Remote Similarity NPC37479
0.5652 Remote Similarity NPC477789
0.5641 Remote Similarity NPC24833
0.5641 Remote Similarity NPC107877
0.561 Remote Similarity NPC8270
0.561 Remote Similarity NPC250954

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC8466 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
0.6053 Remote Similarity NPD9115 Approved
0.5714 Remote Similarity NPD9091 Suspended
0.5714 Remote Similarity NPD9297 Discontinued
0.5676 Remote Similarity NPD8573 Approved

Structure

External Identifiers

PubChem CID   447466
ChEMBL   CHEMBL1086445
ZINC  

Physicochemical Properties

Molecular Weight:  70.04
ALogP:  0.6082
MLogP:  1.79
XLogP:  0.817
# Rotatable Bonds:  2
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  5

Download Data

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