Natural Product: NPC469962

Natural Product ID:  NPC469962
Common Name:   (3Z)-4-Bromo-2,6-Dichloro-3-(2-Chloroethylidene)-1,1-Dimethylcyclohexane
IUPAC Name:   (3Z)-4-bromo-2,6-dichloro-3-(2-chloroethylidene)-1,1-dimethylcyclohexane
Synonyms:  
Molecular Formula:   C10H14BrCl3
Standard InCHIKey:  LYWCAYROTMXQAJ-ZZXKWVIFSA-N
Standard InCHI:  InChI=1S/C10H14BrCl3/c1-10(2)8(13)5-7(11)6(3-4-12)9(10)14/h3,7-9H,4-5H2,1-2H3/b6-3+
Canonical SMILES:  ClC/C=C/1C(Br)CC(C(C1Cl)(C)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
NPO32563 portieria hornemannii Species Rhizophyllidaceae Eukaryota PMID[7996553]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT3804 Cell Line Human Tumor Cell lines GI50 = 1150 nM 10346970
NPT3804 Cell Line Human Tumor Cell lines LC50 = 20000 nM 10346970
NPT3804 Cell Line Human Tumor Cell lines TGI = 4680 nM 11575949

  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 NPC469962 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
0.8246 Intermediate Similarity NPC469967
0.7679 Intermediate Similarity NPC469971
0.7667 Intermediate Similarity NPC183031
0.7037 Intermediate Similarity NPC99746
0.7031 Intermediate Similarity NPC110214
0.6981 Remote Similarity NPC259702
0.6964 Remote Similarity NPC159420
0.6852 Remote Similarity NPC474773
0.6852 Remote Similarity NPC180409
0.6667 Remote Similarity NPC469969
0.6667 Remote Similarity NPC52966
0.6667 Remote Similarity NPC107849
0.6604 Remote Similarity NPC55269
0.6545 Remote Similarity NPC160588
0.6481 Remote Similarity NPC51086
0.6296 Remote Similarity NPC101811
0.6226 Remote Similarity NPC201753
0.6034 Remote Similarity NPC473533
0.5789 Remote Similarity NPC77724
0.5667 Remote Similarity NPC86683
0.561 Remote Similarity NPC215175

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC469962 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   5469804
ChEMBL   CHEMBL137165
ZINC  

Physicochemical Properties

Molecular Weight:  317.93
ALogP:  3.8805
MLogP:  2.12
XLogP:  3.943
# 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