Natural Product: NPC72258

Natural Product ID:  NPC72258
Common Name:   Pentenal
IUPAC Name:   (E)-pent-2-enal
Synonyms:   2-Pentenal; Pent-2-enal
Molecular Formula:   C5H8O
Standard InCHIKey:  DTCCTIQRPGSLPT-ONEGZZNKSA-N
Standard InCHI:  InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+
Canonical SMILES:  CC/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
NPO28184 Folium nelumbinis NA NA NA TCMSP*
NPO23768 Camellia saluenensis Species Theaceae Eukaryota TCMID*
NPO23332.1 Dendrobium fimbriatum var. oculatum Varieties Orchidaceae Eukaryota TCMID*
NPO11889 Dendrobium chrysanthum Species Orchidaceae Eukaryota TCMID*
NPO26429 Capsella bursa-pastoris Species Brassicaceae 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 = 5000 nM 17237762
NPT346 Individual Protein Transient receptor potential cation channel subfamily A member 1 Homo sapiens EC50 = 5000 nM 20356305
NPT348 Organism Myzus persicae Myzus persicae LD90 = 25.8 ug/ml 10995371
NPT348 Organism Myzus persicae Myzus persicae LD50 = 13.1 ug/ml 10995371
NPT563 Organism Escherichia coli O157:H7 Escherichia coli O157:H7 GI = 11 % 14969531
NPT16 Organism Staphylococcus aureus Staphylococcus aureus GI = 12.2 % 14969531
NPT564 Organism Listeria monocytogenes Listeria monocytogenes GI = 16.9 % 14969531
NPT565 Organism Vibrio parahaemolyticus Vibrio parahaemolyticus GI = 40.7 % 14969531
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium GI = 39.6 % 14969531
NPT314 Organism Bacillus cereus Bacillus cereus GI = 27.4 % 14969531

  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 NPC72258 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
0.9697 High Similarity NPC75204
0.9412 High Similarity NPC8416
0.9412 High Similarity NPC279300
0.8889 High Similarity NPC33761
0.8857 High Similarity NPC254764
0.8649 High Similarity NPC323278
0.8438 Intermediate Similarity NPC8466
0.8421 Intermediate Similarity NPC33489
0.8235 Intermediate Similarity NPC144407
0.8205 Intermediate Similarity NPC208936
0.8205 Intermediate Similarity NPC287397
0.8205 Intermediate Similarity NPC67920
0.8205 Intermediate Similarity NPC298710
0.8158 Intermediate Similarity NPC101147
0.8158 Intermediate Similarity NPC18205
0.8158 Intermediate Similarity NPC12319
0.8 Intermediate Similarity NPC146507
0.7941 Intermediate Similarity NPC273054
0.7714 Intermediate Similarity NPC109034
0.75 Intermediate Similarity NPC310810
0.7297 Intermediate Similarity NPC269641
0.7273 Intermediate Similarity NPC324812
0.7222 Intermediate Similarity NPC266979
0.7188 Intermediate Similarity NPC235797
0.7027 Intermediate Similarity NPC12889
0.7 Intermediate Similarity NPC217923
0.6829 Remote Similarity NPC8270
0.6757 Remote Similarity NPC63121
0.6757 Remote Similarity NPC197356
0.6757 Remote Similarity NPC304788
0.675 Remote Similarity NPC226511
0.6739 Remote Similarity NPC477789
0.6667 Remote Similarity NPC221250
0.6579 Remote Similarity NPC250734
0.65 Remote Similarity NPC24833
0.6471 Remote Similarity NPC94980
0.6458 Remote Similarity NPC30433
0.6458 Remote Similarity NPC234829
0.6444 Remote Similarity NPC239754
0.6429 Remote Similarity NPC123357
0.6429 Remote Similarity NPC111474
0.6429 Remote Similarity NPC113082
0.641 Remote Similarity NPC58957
0.6389 Remote Similarity NPC155900
0.6364 Remote Similarity NPC106819
0.6364 Remote Similarity NPC216921
0.6304 Remote Similarity NPC110234
0.6304 Remote Similarity NPC44363
0.6304 Remote Similarity NPC163751
0.6279 Remote Similarity NPC270170
0.6279 Remote Similarity NPC7754
0.6275 Remote Similarity NPC317899
0.625 Remote Similarity NPC275316
0.625 Remote Similarity NPC15789
0.6222 Remote Similarity NPC267514
0.6222 Remote Similarity NPC114841
0.6222 Remote Similarity NPC145755
0.6154 Remote Similarity NPC477790
0.6136 Remote Similarity NPC187922
0.6136 Remote Similarity NPC57923
0.6087 Remote Similarity NPC158853
0.6078 Remote Similarity NPC209431
0.6078 Remote Similarity NPC100809
0.6038 Remote Similarity NPC281986
0.6038 Remote Similarity NPC321568
0.6038 Remote Similarity NPC208749
0.6038 Remote Similarity NPC22019
0.5962 Remote Similarity NPC188789
0.5957 Remote Similarity NPC276009
0.5957 Remote Similarity NPC22098
0.5957 Remote Similarity NPC195246
0.5952 Remote Similarity NPC40434
0.5952 Remote Similarity NPC92863
0.5952 Remote Similarity NPC34873
0.5952 Remote Similarity NPC155880
0.5952 Remote Similarity NPC130923
0.5918 Remote Similarity NPC236338
0.587 Remote Similarity NPC477686
0.587 Remote Similarity NPC106547
0.587 Remote Similarity NPC471753
0.5854 Remote Similarity NPC38497
0.5818 Remote Similarity NPC82465
0.5814 Remote Similarity NPC277382
0.5814 Remote Similarity NPC15934
0.5814 Remote Similarity NPC171978
0.5769 Remote Similarity NPC300121
0.5745 Remote Similarity NPC191337
0.5745 Remote Similarity NPC474362
0.5745 Remote Similarity NPC474202
0.5745 Remote Similarity NPC110396
0.5745 Remote Similarity NPC270706
0.5745 Remote Similarity NPC166788
0.5714 Remote Similarity NPC185839
0.5714 Remote Similarity NPC195109
0.5682 Remote Similarity NPC48930
0.5682 Remote Similarity NPC297608
0.5682 Remote Similarity NPC281043
0.5652 Remote Similarity NPC292463
0.5652 Remote Similarity NPC301972
0.5636 Remote Similarity NPC21946
0.5625 Remote Similarity NPC128280
0.5625 Remote Similarity NPC471752
0.5625 Remote Similarity NPC100380
0.561 Remote Similarity NPC60675
0.561 Remote Similarity NPC297363
0.56 Remote Similarity NPC118788
0.56 Remote Similarity NPC221467
0.56 Remote Similarity NPC288381
0.56 Remote Similarity NPC220191
0.56 Remote Similarity NPC225974
0.56 Remote Similarity NPC15325
0.56 Remote Similarity NPC20934

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC72258 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
0.6512 Remote Similarity NPD9297 Discontinued
0.6512 Remote Similarity NPD9091 Suspended
0.6087 Remote Similarity NPD9090 Phase 3
0.587 Remote Similarity NPD6096 Approved
0.587 Remote Similarity NPD6097 Approved
0.5714 Remote Similarity NPD9115 Approved

Structure

External Identifiers

PubChem CID   5364752
ChEMBL   CHEMBL256368
ZINC  

Physicochemical Properties

Molecular Weight:  84.06
ALogP:  -0.068
MLogP:  1.9
XLogP:  1.281
# 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