Natural Product: NPC477789

Natural Product ID:  NPC477789
Common Name:   (2E)-4,6-dibromo-3,7-dimethylocta-2,7-dienal
IUPAC Name:   (2E)-4,6-dibromo-3,7-dimethylocta-2,7-dienal
Synonyms:  
Molecular Formula:   C10H14Br2O
Standard InCHIKey:  ZFFLWDURCNGKGU-XBXARRHUSA-N
Standard InCHI:  InChI=1S/C10H14Br2O/c1-7(2)9(11)6-10(12)8(3)4-5-13/h4-5,9-10H,1,6H2,2-3H3/b8-4+
Canonical SMILES:  C/C(=CC=O)/C(CC(C(=C)C)Br)Br
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 = 7500 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 NPC477789 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
0.7826 Intermediate Similarity NPC18205
0.7826 Intermediate Similarity NPC12319
0.766 Intermediate Similarity NPC33489
0.7609 Intermediate Similarity NPC33761
0.75 Intermediate Similarity NPC67920
0.75 Intermediate Similarity NPC287397
0.75 Intermediate Similarity NPC298710
0.7447 Intermediate Similarity NPC101147
0.7174 Intermediate Similarity NPC254764
0.7174 Intermediate Similarity NPC279300
0.7143 Intermediate Similarity NPC208936
0.7083 Intermediate Similarity NPC323278
0.7037 Intermediate Similarity NPC234829
0.7018 Intermediate Similarity NPC477790
0.6957 Remote Similarity NPC75204
0.6792 Remote Similarity NPC324812
0.6739 Remote Similarity NPC72258
0.6667 Remote Similarity NPC209431
0.6667 Remote Similarity NPC100809
0.6552 Remote Similarity NPC188789
0.6545 Remote Similarity NPC475071
0.6531 Remote Similarity NPC217923
0.6458 Remote Similarity NPC8416
0.6444 Remote Similarity NPC273054
0.6346 Remote Similarity NPC301972
0.6346 Remote Similarity NPC106819
0.6333 Remote Similarity NPC281986
0.6333 Remote Similarity NPC321568
0.6333 Remote Similarity NPC208749
0.6333 Remote Similarity NPC22019
0.6304 Remote Similarity NPC109034
0.6296 Remote Similarity NPC276009
0.6296 Remote Similarity NPC195246
0.6296 Remote Similarity NPC22098
0.625 Remote Similarity NPC20934
0.625 Remote Similarity NPC288381
0.6226 Remote Similarity NPC25771
0.617 Remote Similarity NPC12889
0.614 Remote Similarity NPC30433
0.6111 Remote Similarity NPC191337
0.6111 Remote Similarity NPC239754
0.6078 Remote Similarity NPC111474
0.6071 Remote Similarity NPC145311
0.6042 Remote Similarity NPC269641
0.6038 Remote Similarity NPC292463
0.6038 Remote Similarity NPC216921
0.6 Remote Similarity NPC44363
0.6 Remote Similarity NPC110234
0.6 Remote Similarity NPC471752
0.6 Remote Similarity NPC262558
0.6 Remote Similarity NPC8610
0.6 Remote Similarity NPC100380
0.6 Remote Similarity NPC317899
0.6 Remote Similarity NPC163751
0.5965 Remote Similarity NPC236338
0.5965 Remote Similarity NPC176819
0.5965 Remote Similarity NPC163984
0.5965 Remote Similarity NPC58970
0.5957 Remote Similarity NPC266979
0.5926 Remote Similarity NPC145755
0.5926 Remote Similarity NPC267514
0.5926 Remote Similarity NPC477686
0.5918 Remote Similarity NPC38497
0.5882 Remote Similarity NPC101811
0.5833 Remote Similarity NPC189677
0.5833 Remote Similarity NPC146507
0.5818 Remote Similarity NPC166788
0.5818 Remote Similarity NPC270706
0.58 Remote Similarity NPC185839
0.5763 Remote Similarity NPC471751
0.5758 Remote Similarity NPC169275
0.5758 Remote Similarity NPC52449
0.5714 Remote Similarity NPC21946
0.5714 Remote Similarity NPC128280
0.569 Remote Similarity NPC228776
0.569 Remote Similarity NPC15325
0.569 Remote Similarity NPC225974
0.569 Remote Similarity NPC32351
0.5686 Remote Similarity NPC180840
0.5672 Remote Similarity NPC183422
0.5667 Remote Similarity NPC296311
0.5667 Remote Similarity NPC14002
0.5667 Remote Similarity NPC23117
0.566 Remote Similarity NPC7754
0.566 Remote Similarity NPC270170
0.5652 Remote Similarity NPC8466
0.5636 Remote Similarity NPC114841
0.5636 Remote Similarity NPC6963
0.5636 Remote Similarity NPC471753
0.5636 Remote Similarity NPC12907
0.5636 Remote Similarity NPC304079
0.5625 Remote Similarity NPC144407
0.5625 Remote Similarity NPC82465

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477789 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   16215039
ChEMBL   CHEMBL225034
ZINC  

Physicochemical Properties

Molecular Weight:  307.94
ALogP:  3.1578
MLogP:  2.23
XLogP:  2.499
# Rotatable Bonds:  9
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  13

Download Data

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Structure MOL file  
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Similar NPs/Drugs