Natural Product: NPC159420

Natural Product ID:  NPC159420
Common Name:   (3R,5S,6E)-3,5-Dichloro-6-(2-Chloroethylidene)-4,4-Dimethylcyclohexene
IUPAC Name:   (3R,5S,6E)-3,5-dichloro-6-(2-chloroethylidene)-4,4-dimethylcyclohexene
Synonyms:  
Molecular Formula:   C10H13Cl3
Standard InCHIKey:  HISRQLKATUAPCT-FQDVODHFSA-N
Standard InCHI:  InChI=1S/C10H13Cl3/c1-10(2)8(12)4-3-7(5-6-11)9(10)13/h3-5,8-9H,6H2,1-2H3/b7-5+/t8-,9+/m1/s1
Canonical SMILES:  ClC/C=C/1C=C[C@H](C([C@H]1Cl)(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 TGI = 47900 nM 25651042
NPT3804 Cell Line Human Tumor Cell lines LC50 > 100000 nM 25651042
NPT3804 Cell Line Human Tumor Cell lines GI50 = 20000 nM 12657259

  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 NPC159420 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
0.7925 Intermediate Similarity NPC469967
0.7021 Intermediate Similarity NPC183670
0.6964 Remote Similarity NPC469962
0.6957 Remote Similarity NPC45727
0.6957 Remote Similarity NPC48638
0.6889 Remote Similarity NPC282119
0.6875 Remote Similarity NPC144023
0.68 Remote Similarity NPC473533
0.6735 Remote Similarity NPC177470
0.6604 Remote Similarity NPC17810
0.6596 Remote Similarity NPC239039
0.6531 Remote Similarity NPC469969
0.6531 Remote Similarity NPC259702
0.6383 Remote Similarity NPC34764
0.6383 Remote Similarity NPC190810
0.6383 Remote Similarity NPC76145
0.6383 Remote Similarity NPC201753
0.6364 Remote Similarity NPC469971
0.6364 Remote Similarity NPC66577
0.625 Remote Similarity NPC297643
0.625 Remote Similarity NPC139717
0.625 Remote Similarity NPC229262
0.6222 Remote Similarity NPC213749
0.62 Remote Similarity NPC218918
0.62 Remote Similarity NPC120926
0.6154 Remote Similarity NPC248411
0.614 Remote Similarity NPC37644
0.6136 Remote Similarity NPC60288
0.6122 Remote Similarity NPC55269
0.6038 Remote Similarity NPC114239
0.6038 Remote Similarity NPC86683
0.6038 Remote Similarity NPC13991
0.6038 Remote Similarity NPC296337
0.6038 Remote Similarity NPC241784
0.6 Remote Similarity NPC3649
0.6 Remote Similarity NPC206088
0.5962 Remote Similarity NPC99746
0.5932 Remote Similarity NPC470893
0.5918 Remote Similarity NPC266298
0.5909 Remote Similarity NPC138113
0.5882 Remote Similarity NPC107849
0.5862 Remote Similarity NPC295777
0.5862 Remote Similarity NPC69898
0.5862 Remote Similarity NPC476679
0.5833 Remote Similarity NPC249645
0.5833 Remote Similarity NPC55412
0.5833 Remote Similarity NPC92224
0.5818 Remote Similarity NPC124851
0.58 Remote Similarity NPC101811
0.5789 Remote Similarity NPC30433
0.5769 Remote Similarity NPC474773
0.5745 Remote Similarity NPC173592
0.5745 Remote Similarity NPC305759
0.5745 Remote Similarity NPC99088
0.5738 Remote Similarity NPC22019
0.5738 Remote Similarity NPC321568
0.5738 Remote Similarity NPC208749
0.5738 Remote Similarity NPC281986
0.5714 Remote Similarity NPC17518
0.5682 Remote Similarity NPC288991
0.5682 Remote Similarity NPC262789
0.5682 Remote Similarity NPC64176
0.566 Remote Similarity NPC109813
0.566 Remote Similarity NPC60556
0.566 Remote Similarity NPC86538
0.5645 Remote Similarity NPC469769
0.5645 Remote Similarity NPC183031
0.5636 Remote Similarity NPC323445
0.5625 Remote Similarity NPC200624

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC159420 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
0.6604 Remote Similarity NPD8262 Approved
0.6383 Remote Similarity NPD319 Phase 1
0.5833 Remote Similarity NPD4219 Approved

Structure

External Identifiers

PubChem CID   14992544
ChEMBL   CHEMBL136637
ZINC  

Physicochemical Properties

Molecular Weight:  238.01
ALogP:  3.7979
MLogP:  2.23
XLogP:  3.21
# Rotatable Bonds:  6
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  13

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs