Natural Product: NPC43196

Natural Product ID:  NPC43196
Common Name:   1,2-Diethoxyethane
IUPAC Name:   1,2-diethoxyethane
Synonyms:  
Molecular Formula:   C6H14O2
Standard InCHIKey:  LZDKZFUFMNSQCJ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H14O2/c1-3-7-5-6-8-4-2/h3-6H2,1-2H3
Canonical SMILES:  CCOCCOCC
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
NPO29545 Capsici fructus NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency 2238.7 nM PubChem BioAssay data set
NPT103 Individual Protein Nuclear receptor ROR-gamma Homo sapiens Potency 4216.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 28.6 nM PubChem BioAssay data set

  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 NPC43196 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
0.85 High Similarity NPC321400
0.8182 Intermediate Similarity NPC237965
0.8182 Intermediate Similarity NPC318912
0.7826 Intermediate Similarity NPC304786
0.75 Intermediate Similarity NPC317724
0.75 Intermediate Similarity NPC128335
0.72 Intermediate Similarity NPC272307
0.6957 Remote Similarity NPC23508
0.6923 Remote Similarity NPC238135
0.6923 Remote Similarity NPC88135
0.6818 Remote Similarity NPC61373
0.68 Remote Similarity NPC230452
0.68 Remote Similarity NPC329496
0.6667 Remote Similarity NPC232172
0.6667 Remote Similarity NPC184593
0.6667 Remote Similarity NPC110107
0.6522 Remote Similarity NPC308490
0.64 Remote Similarity NPC41485
0.64 Remote Similarity NPC3693
0.64 Remote Similarity NPC32280
0.6364 Remote Similarity NPC327092
0.6364 Remote Similarity NPC171090
0.625 Remote Similarity NPC30787
0.625 Remote Similarity NPC208021
0.625 Remote Similarity NPC2419
0.6207 Remote Similarity NPC281883
0.6154 Remote Similarity NPC127134
0.6154 Remote Similarity NPC201132
0.6154 Remote Similarity NPC166804
0.6 Remote Similarity NPC8368
0.5926 Remote Similarity NPC143211
0.5926 Remote Similarity NPC248233
0.5909 Remote Similarity NPC328688
0.5833 Remote Similarity NPC327597
0.5833 Remote Similarity NPC83726
0.5833 Remote Similarity NPC217229
0.5806 Remote Similarity NPC140229
0.5769 Remote Similarity NPC35155
0.5769 Remote Similarity NPC140389
0.5714 Remote Similarity NPC317739
0.5714 Remote Similarity NPC281943
0.5652 Remote Similarity NPC37493
0.5652 Remote Similarity NPC173862
0.56 Remote Similarity NPC203105
0.56 Remote Similarity NPC8187
0.56 Remote Similarity NPC7459

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC43196 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
0.8333 Intermediate Similarity NPD8547 Phase 2
0.6207 Remote Similarity NPD9636 Phase 2
0.6154 Remote Similarity NPD8992 Approved
0.6154 Remote Similarity NPD8989 Approved
0.5862 Remote Similarity NPD901 Approved
0.5714 Remote Similarity NPD3216 Phase 3
0.5714 Remote Similarity NPD30 Approved

Structure

External Identifiers

PubChem CID   12375
ChEMBL   CHEMBL1877517
ZINC  

Physicochemical Properties

Molecular Weight:  118.10
ALogP:  0.4204
MLogP:  1.9
XLogP:  0.676
# Rotatable Bonds:  7
Polar Surface Area:  18.46
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  8

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs