Natural Product: NPC254764

Natural Product ID:  NPC254764
Common Name:   2-Methyl-(E)-2-Pentenal
IUPAC Name:   (E)-2-methylpent-2-enal
Synonyms:  
Molecular Formula:   C6H10O
Standard InCHIKey:  IDEYZABHVQLHAF-GQCTYLIASA-N
Standard InCHI:  InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4+
Canonical SMILES:  C/C(=CCC)/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
NPO22233 Allium schoenoprasum Species Amaryllidaceae Eukaryota TCM_Taiwan*
NPO7565 Allium azureum ledeb Species Amaryllidaceae Eukaryota TCMSP*
NPO29555 Evodiae fructus NA NA NA TCMSP*
NPO28423 Apocyniveneti folium NA NA NA TCMSP*
NPO23230 Allium cepa Species Amaryllidaceae Eukaryota TM-MC*
NPO28295 Foeniculum vulgare Species Apiaceae Eukaryota TM-MC*
NPO22233 Allium schoenoprasum Species Amaryllidaceae 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 = 85.8 ug/ml 10995371
NPT348 Organism Myzus persicae Myzus persicae LD50 = 33.5 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 NPC254764 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
0.9189 High Similarity NPC101147
0.8857 High Similarity NPC72258
0.8824 High Similarity NPC109034
0.8684 High Similarity NPC12319
0.8684 High Similarity NPC18205
0.8611 High Similarity NPC75204
0.8529 High Similarity NPC273054
0.8378 Intermediate Similarity NPC279300
0.8378 Intermediate Similarity NPC8416
0.8333 Intermediate Similarity NPC269641
0.7949 Intermediate Similarity NPC33761
0.7778 Intermediate Similarity NPC266979
0.775 Intermediate Similarity NPC323278
0.7568 Intermediate Similarity NPC12889
0.7561 Intermediate Similarity NPC33489
0.7429 Intermediate Similarity NPC8466
0.7381 Intermediate Similarity NPC298710
0.7381 Intermediate Similarity NPC287397
0.7381 Intermediate Similarity NPC208936
0.7381 Intermediate Similarity NPC67920
0.7317 Intermediate Similarity NPC111474
0.7297 Intermediate Similarity NPC144407
0.7234 Intermediate Similarity NPC234829
0.7209 Intermediate Similarity NPC106819
0.7174 Intermediate Similarity NPC477789
0.7105 Intermediate Similarity NPC146507
0.6957 Remote Similarity NPC324812
0.6875 Remote Similarity NPC30433
0.6818 Remote Similarity NPC216921
0.68 Remote Similarity NPC209431
0.68 Remote Similarity NPC100809
0.675 Remote Similarity NPC38497
0.6739 Remote Similarity NPC276009
0.6739 Remote Similarity NPC195246
0.6739 Remote Similarity NPC22098
0.6667 Remote Similarity NPC188789
0.6667 Remote Similarity NPC236338
0.6667 Remote Similarity NPC15789
0.6667 Remote Similarity NPC310810
0.6667 Remote Similarity NPC477686
0.6585 Remote Similarity NPC185839
0.6522 Remote Similarity NPC166788
0.6522 Remote Similarity NPC191337
0.6444 Remote Similarity NPC292463
0.6444 Remote Similarity NPC301972
0.6429 Remote Similarity NPC180840
0.6383 Remote Similarity NPC471752
0.6327 Remote Similarity NPC220191
0.6327 Remote Similarity NPC225974
0.6304 Remote Similarity NPC114841
0.6304 Remote Similarity NPC25771
0.6304 Remote Similarity NPC471753
0.6296 Remote Similarity NPC21946
0.6286 Remote Similarity NPC235797
0.6279 Remote Similarity NPC217923
0.6226 Remote Similarity NPC477790
0.6222 Remote Similarity NPC187922
0.62 Remote Similarity NPC22329
0.619 Remote Similarity NPC24833
0.6182 Remote Similarity NPC82465
0.617 Remote Similarity NPC270706
0.617 Remote Similarity NPC239754
0.6136 Remote Similarity NPC8270
0.6136 Remote Similarity NPC123357
0.6136 Remote Similarity NPC113082
0.6122 Remote Similarity NPC145311
0.6111 Remote Similarity NPC321568
0.6111 Remote Similarity NPC281986
0.6111 Remote Similarity NPC22019
0.6111 Remote Similarity NPC208749
0.6053 Remote Similarity NPC155900
0.6047 Remote Similarity NPC226511
0.6042 Remote Similarity NPC110234
0.6042 Remote Similarity NPC163751
0.6042 Remote Similarity NPC262558
0.6042 Remote Similarity NPC87137
0.6042 Remote Similarity NPC44363
0.6042 Remote Similarity NPC8610
0.6042 Remote Similarity NPC128280
0.6042 Remote Similarity NPC100380
0.6 Remote Similarity NPC221250
0.6 Remote Similarity NPC221467
0.6 Remote Similarity NPC197356
0.6 Remote Similarity NPC15325
0.6 Remote Similarity NPC58970
0.6 Remote Similarity NPC163984
0.6 Remote Similarity NPC176819
0.6 Remote Similarity NPC20934
0.6 Remote Similarity NPC288381
0.6 Remote Similarity NPC118788
0.6 Remote Similarity NPC63121
0.6 Remote Similarity NPC304788
0.5962 Remote Similarity NPC474805
0.5957 Remote Similarity NPC304079
0.5957 Remote Similarity NPC12907
0.5957 Remote Similarity NPC6963
0.5909 Remote Similarity NPC29091
0.5909 Remote Similarity NPC103213
0.5909 Remote Similarity NPC255042
0.5909 Remote Similarity NPC182840
0.5882 Remote Similarity NPC43053
0.5854 Remote Similarity NPC250734
0.5849 Remote Similarity NPC95581
0.5849 Remote Similarity NPC189677
0.5833 Remote Similarity NPC26600
0.5833 Remote Similarity NPC47946
0.5818 Remote Similarity NPC71755
0.5818 Remote Similarity NPC249850
0.5818 Remote Similarity NPC135863
0.5818 Remote Similarity NPC268185
0.5818 Remote Similarity NPC293437
0.58 Remote Similarity NPC267110
0.58 Remote Similarity NPC135698
0.5769 Remote Similarity NPC191643
0.5769 Remote Similarity NPC471751
0.5763 Remote Similarity NPC52449
0.5763 Remote Similarity NPC169275
0.5741 Remote Similarity NPC317899
0.5714 Remote Similarity NPC308331
0.5714 Remote Similarity NPC254095
0.5714 Remote Similarity NPC58957
0.5714 Remote Similarity NPC133819
0.5714 Remote Similarity NPC197467
0.5686 Remote Similarity NPC228776
0.5686 Remote Similarity NPC32351
0.5686 Remote Similarity NPC275316
0.5682 Remote Similarity NPC130923
0.5682 Remote Similarity NPC155880
0.5682 Remote Similarity NPC92863
0.5676 Remote Similarity NPC94980
0.5667 Remote Similarity NPC183422
0.566 Remote Similarity NPC37644
0.566 Remote Similarity NPC296311
0.566 Remote Similarity NPC23117
0.5652 Remote Similarity NPC269823
0.5652 Remote Similarity NPC270170
0.5652 Remote Similarity NPC7754
0.5636 Remote Similarity NPC150717
0.5625 Remote Similarity NPC145755
0.5625 Remote Similarity NPC106547
0.5625 Remote Similarity NPC267514

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC254764 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
0.6279 Remote Similarity NPD5783 Phase 3
0.587 Remote Similarity NPD9091 Suspended
0.587 Remote Similarity NPD9297 Discontinued
0.5625 Remote Similarity NPD6096 Approved
0.5625 Remote Similarity NPD6097 Approved

Structure

External Identifiers

PubChem CID   5319754
ChEMBL   CHEMBL2270062
ZINC  

Physicochemical Properties

Molecular Weight:  98.07
ALogP:  0.4851
MLogP:  2.01
XLogP:  1.462
# Rotatable Bonds:  4
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