Natural Product: NPC477790

Natural Product ID:  NPC477790
Common Name:   (2E,4E)-8-bromo-6,7-dichloro-3,7-dimethylocta-2,4-dienal
IUPAC Name:   (2E,4E)-8-bromo-6,7-dichloro-3,7-dimethylocta-2,4-dienal
Synonyms:  
Molecular Formula:   C10H13BrCl2O
Standard InCHIKey:  SGOCPOPBYBKLBI-SALQQRKASA-N
Standard InCHI:  InChI=1S/C10H13BrCl2O/c1-8(5-6-14)3-4-9(12)10(2,13)7-11/h3-6,9H,7H2,1-2H3/b4-3+,8-5+
Canonical SMILES:  O=C/C=C(/C=C/C(C(CBr)(Cl)C)Cl)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
NPO19499 Plocamium corallorhiza Species Plocamiaceae Eukaryota South African PMID[17343409]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT27 Others Unspecified IC50 = 64800 nM 17343409

  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 NPC477790 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
0.7222 Intermediate Similarity NPC473533
0.7018 Intermediate Similarity NPC477789
0.6792 Remote Similarity NPC323278
0.6545 Remote Similarity NPC208936
0.6538 Remote Similarity NPC8416
0.6481 Remote Similarity NPC12319
0.6481 Remote Similarity NPC101147
0.6481 Remote Similarity NPC18205
0.6364 Remote Similarity NPC259702
0.6346 Remote Similarity NPC75204
0.6296 Remote Similarity NPC33761
0.623 Remote Similarity NPC30433
0.6226 Remote Similarity NPC254764
0.6226 Remote Similarity NPC279300
0.6154 Remote Similarity NPC72258
0.6071 Remote Similarity NPC469969
0.6071 Remote Similarity NPC33489
0.6 Remote Similarity NPC55269
0.5965 Remote Similarity NPC67920
0.5965 Remote Similarity NPC287397
0.5965 Remote Similarity NPC298710
0.5962 Remote Similarity NPC146507
0.5926 Remote Similarity NPC201753
0.5909 Remote Similarity NPC208749
0.5909 Remote Similarity NPC281986
0.5909 Remote Similarity NPC321568
0.5909 Remote Similarity NPC22019
0.5846 Remote Similarity NPC188789
0.5789 Remote Similarity NPC107849
0.5769 Remote Similarity NPC144407
0.5758 Remote Similarity NPC469967
0.5714 Remote Similarity NPC101811
0.566 Remote Similarity NPC310810
0.5652 Remote Similarity NPC477430

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477790 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
NPD

Structure

External Identifiers

PubChem CID   16215041
ChEMBL   CHEMBL225035
ZINC  

Physicochemical Properties

Molecular Weight:  297.95
ALogP:  3.5761
MLogP:  2.12
XLogP:  3.514
# Rotatable Bonds:  10
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  14

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Similar NPs/Drugs