Natural Product: NPC146507

Natural Product ID:  NPC146507
Common Name:   2,4,6-Octatrienal
IUPAC Name:   (2E,4E,6E)-octa-2,4,6-trienal
Synonyms:   2,4,6-Octatrienal
Molecular Formula:   C8H10O
Standard InCHIKey:  ZUZGMJKUENNLQL-ICDJNDDTSA-N
Standard InCHI:  InChI=1S/C8H10O/c1-2-3-4-5-6-7-8-9/h2-8H,1H3/b3-2+,5-4+,7-6+
Canonical SMILES:  C/C=C/C=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
NPO20949 Paederiae scandentis herba NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2606 Tissue Heart Rattus norvegicus Activity = 16 % 19326879
NPT2606 Tissue Heart Rattus norvegicus Activity = 15 % 19326879

  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 NPC146507 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
0.9677 High Similarity NPC144407
0.9375 High Similarity NPC310810
0.871 High Similarity NPC8466
0.8571 High Similarity NPC8416
0.8378 Intermediate Similarity NPC323278
0.8182 Intermediate Similarity NPC273054
0.8 Intermediate Similarity NPC72258
0.7949 Intermediate Similarity NPC208936
0.7941 Intermediate Similarity NPC109034
0.7778 Intermediate Similarity NPC75204
0.7632 Intermediate Similarity NPC33761
0.7568 Intermediate Similarity NPC279300
0.7419 Intermediate Similarity NPC235797
0.725 Intermediate Similarity NPC33489
0.7105 Intermediate Similarity NPC254764
0.7073 Intermediate Similarity NPC287397
0.7073 Intermediate Similarity NPC67920
0.7073 Intermediate Similarity NPC298710
0.7 Intermediate Similarity NPC18205
0.7 Intermediate Similarity NPC101147
0.7 Intermediate Similarity NPC12319
0.65 Remote Similarity NPC63598
0.6304 Remote Similarity NPC324812
0.6279 Remote Similarity NPC102879
0.625 Remote Similarity NPC30433
0.619 Remote Similarity NPC297608
0.619 Remote Similarity NPC281043
0.5962 Remote Similarity NPC477790
0.5952 Remote Similarity NPC217923
0.5897 Remote Similarity NPC12889
0.5854 Remote Similarity NPC107877
0.5849 Remote Similarity NPC321568
0.5849 Remote Similarity NPC281986
0.5849 Remote Similarity NPC22019
0.5849 Remote Similarity NPC208749
0.5833 Remote Similarity NPC477789
0.5814 Remote Similarity NPC250954
0.5769 Remote Similarity NPC188789
0.575 Remote Similarity NPC269641
0.575 Remote Similarity NPC60675
0.575 Remote Similarity NPC297363
0.5714 Remote Similarity NPC94980
0.5714 Remote Similarity NPC226511
0.5676 Remote Similarity NPC155900
0.5641 Remote Similarity NPC266979
0.5625 Remote Similarity NPC90490
0.561 Remote Similarity NPC65353
0.56 Remote Similarity NPC234829

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC146507 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
0.5854 Remote Similarity NPD9115 Approved

Structure

External Identifiers

PubChem CID   5283331
ChEMBL   CHEMBL557962
ZINC  

Physicochemical Properties

Molecular Weight:  122.07
ALogP:  1.5438
MLogP:  2.23
XLogP:  2.205
# Rotatable Bonds:  4
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  9

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs