Natural Product: NPC183031

Natural Product ID:  NPC183031
Common Name:   (1S,2S,4R,5R)-2-Bromo-1-(Bromomethyl)-1,4-Dichloro-5-(2-Chlorovinyl)-5-Methylcyclohexane
IUPAC Name:   (1S,2S,4R,5R)-2-bromo-1-(bromomethyl)-1,4-dichloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexane
Synonyms:  
Molecular Formula:   C10H13Br2Cl3
Standard InCHIKey:  MMMYYEWTEBVZHZ-MZXHXKKRSA-N
Standard InCHI:  InChI=1S/C10H13Br2Cl3/c1-9(2-3-13)5-10(15,6-11)7(12)4-8(9)14/h2-3,7-8H,4-6H2,1H3/b3-2+/t7-,8+,9-,10-/m0/s1
Canonical SMILES:  Cl/C=C/[C@@]1(C)C[C@](Cl)(CBr)[C@H](C[C@H]1Cl)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
NPO18850 Aplysia dactylomela Species Aplysiidae Eukaryota Tenerife PMID[10924166]
NPO19226 Preussia africana Species Sporormiaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1231 Organism Microbotryum violaceum Microbotryum violaceum IZ = 2 mm 10924166
NPT1234 Organism Chlorella fusca Chlorella fusca IZ = 16 mm 10924166
NPT1234 Organism Chlorella fusca Chlorella fusca MIC = 7 ug 10924166
NPT176 Organism Artemia salina Artemia salina Activity = 100 % 10924166
NPT1034 Cell Line Lu1 Homo sapiens IC50 = 12.9 ug/ml 10924166
NPT91 Cell Line KB Homo sapiens IC50 = 13.3 ug/ml 10924166
NPT133 Cell Line ZR-75-1 Homo sapiens IC50 = 7.8 ug/ml 10924166
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 32 ug/ml 10924166
NPT1513 Organism Mycobacterium avium Mycobacterium avium MIC = 34 ug/ml 10924166
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata EC50 = 39.3 nmol/cm2 12428955
NPT2528 Organism Rhopalosiphum padi Rhopalosiphum padi EC50 = 1.2 nmol/cm2 12428955
NPT348 Organism Myzus persicae Myzus persicae EC50 = 1 nmol/cm2 12428955

  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 NPC183031 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 NPC52966
0.7667 Intermediate Similarity NPC469962
0.7407 Intermediate Similarity NPC99746
0.7344 Intermediate Similarity NPC110214
0.7097 Intermediate Similarity NPC469967
0.6909 Remote Similarity NPC160588
0.6909 Remote Similarity NPC180409
0.6557 Remote Similarity NPC469971
0.6545 Remote Similarity NPC51086
0.6316 Remote Similarity NPC474773
0.5645 Remote Similarity NPC159420

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC183031 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   6475605
ChEMBL   CHEMBL503864
ZINC  

Physicochemical Properties

Molecular Weight:  395.84
ALogP:  3.9598
MLogP:  2.01
XLogP:  5.599
# Rotatable Bonds:  8
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  15

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Similar NPs/Drugs