Natural Product: NPC473533

Natural Product ID:  NPC473533
Common Name:   (1E,3E,5S,6S,7E)-8-Bromo-1,5,6-Trichloro-2-(Dichloromethyl)-6-Methylocta-1,3,7-Triene
IUPAC Name:   (1E,3E,5S,6S,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
Synonyms:  
Molecular Formula:   C10H10BrCl5
Standard InCHIKey:  WSTOEGOKMOGOKF-ZFPCQVTASA-N
Standard InCHI:  InChI=1S/C10H10BrCl5/c1-10(16,4-5-11)8(13)3-2-7(6-12)9(14)15/h2-6,8-9H,1H3/b3-2+,5-4+,7-6+/t8-,10-/m0/s1
Canonical SMILES:  Br/C=C/[C@@]([C@H](/C=C/C(=CCl)/C(Cl)Cl)Cl)(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
NPO18850 Aplysia dactylomela Species Aplysiidae Eukaryota Tenerife PMID[10924166]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1034 Cell Line Lu1 Homo sapiens IC50 > 25 ug/ml 21334794
NPT91 Cell Line KB Homo sapiens IC50 > 25 ug/ml 21924800
NPT133 Cell Line ZR-75-1 Homo sapiens IC50 > 25 ug/ml 12398531
NPT1230 Organism Bacillus megaterium Bacillus megaterium IZ = 2 mm 9514009
NPT65 Cell Line HepG2 Homo sapiens IC50 = 1 ug/ml 25644672
NPT83 Cell Line MCF7 Homo sapiens IC50 = 1.5 ug/ml 25644672
NPT2 Others Unspecified IC50 = 1.1 ug/ml 25644672
NPT1234 Organism Chlorella fusca Chlorella fusca IZ = 1 mm 26338359

  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 NPC473533 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
0.7556 Intermediate Similarity NPC259702
0.7442 Intermediate Similarity NPC201753
0.7222 Intermediate Similarity NPC477790
0.7174 Intermediate Similarity NPC469969
0.7111 Intermediate Similarity NPC55269
0.6809 Remote Similarity NPC107849
0.68 Remote Similarity NPC159420
0.6739 Remote Similarity NPC101811
0.6607 Remote Similarity NPC469967
0.62 Remote Similarity NPC99746
0.6047 Remote Similarity NPC60288
0.6034 Remote Similarity NPC469962
0.6 Remote Similarity NPC180409
0.6 Remote Similarity NPC474773
0.5952 Remote Similarity NPC288991
0.5952 Remote Similarity NPC262789
0.5952 Remote Similarity NPC64176
0.5814 Remote Similarity NPC138113
0.5745 Remote Similarity NPC282119
0.5686 Remote Similarity NPC160588
0.5652 Remote Similarity NPC173592
0.5652 Remote Similarity NPC305759
0.5652 Remote Similarity NPC99088
0.56 Remote Similarity NPC51086

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC473533 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   44583705
ChEMBL   CHEMBL444765
ZINC  

Physicochemical Properties

Molecular Weight:  383.84
ALogP:  4.6732
MLogP:  1.9
XLogP:  5.209
# Rotatable Bonds:  12
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  16

Download Data

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Biological Activities  
Similar NPs/Drugs