Natural Product: NPC52966

Natural Product ID:  NPC52966
Common Name:   (1R,2S,4S,5R,E)-1,4-Dibromo-5-Chloro-2-(2-Chlorovinyl)-1,5-Dimethylcyclohexane
IUPAC Name:   (1R,2S,4S,5R)-1,4-dibromo-5-chloro-2-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane
Synonyms:  
Molecular Formula:   C10H14Br2Cl2
Standard InCHIKey:  FMMSUHFXIOENCO-YEBTWRFZSA-N
Standard InCHI:  InChI=1S/C10H14Br2Cl2/c1-9(12)6-10(2,14)8(11)5-7(9)3-4-13/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8+,9-,10-/m1/s1
Canonical SMILES:  Cl/C=C/[C@@H]1C[C@H](Br)[C@](C[C@@]1(C)Br)(C)Cl
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
NPT1231 Organism Microbotryum violaceum Microbotryum violaceum IZ = 1 mm 23985009
NPT1232 Organism Eurotium repens Eurotium repens IZ = 1 mm 23985009
NPT91 Cell Line KB Homo sapiens IC50 > 25 ug/ml DrugMatrix in vitro pharmacology data
NPT133 Cell Line ZR-75-1 Homo sapiens IC50 > 25 ug/ml 16499322
NPT1230 Organism Bacillus megaterium Bacillus megaterium IZ = 1 mm 9514009
NPT1034 Cell Line Lu1 Homo sapiens IC50 > 25 ug/ml 17125231
NPT165 Cell Line HeLa Homo sapiens IC50 = 1 ug/ml 19654408
NPT176 Organism Artemia salina Artemia salina Activity = 90 % 21450463

  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 NPC52966 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
0.8065 Intermediate Similarity NPC183031
0.7692 Intermediate Similarity NPC110214
0.6897 Remote Similarity NPC99746
0.6667 Remote Similarity NPC469962
0.6441 Remote Similarity NPC160588
0.6441 Remote Similarity NPC180409
0.6176 Remote Similarity NPC469967
0.6167 Remote Similarity NPC474773
0.6102 Remote Similarity NPC51086
0.6 Remote Similarity NPC30575
0.5909 Remote Similarity NPC469971
0.5882 Remote Similarity NPC97491
0.5882 Remote Similarity NPC273356
0.5645 Remote Similarity NPC105246
0.5645 Remote Similarity NPC190232

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC52966 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
0.5645 Remote Similarity NPD1799 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   21637494
ChEMBL   CHEMBL504671
ZINC  

Physicochemical Properties

Molecular Weight:  361.88
ALogP:  3.5549
MLogP:  2.12
XLogP:  5.451
# Rotatable Bonds:  7
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  14

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Similar NPs/Drugs