Natural Product: NPC329496

Natural Product ID:  NPC329496
Common Name:   Hexaethylene Glycol
IUPAC Name:   2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
Synonyms:  
Molecular Formula:   C12H26O7
Standard InCHIKey:  IIRDTKBZINWQAW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2
Canonical SMILES:  OCCOCCOCCOCCOCCOCCO
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
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[22308371]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 3981.1 nM PubChem BioAssay data set
NPT533 Protein-Protein Interaction Runt-related transcription factor 1/Core-binding factor subunit beta Homo sapiens Potency 35481.3 nM PubChem BioAssay data set
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency 5011.9 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 NPC329496 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
1.0 High Similarity NPC230452
0.92 High Similarity NPC317724
0.8519 High Similarity NPC238135
0.84 Intermediate Similarity NPC318912
0.84 Intermediate Similarity NPC237965
0.8077 Intermediate Similarity NPC304786
0.7778 Intermediate Similarity NPC128335
0.75 Intermediate Similarity NPC272307
0.68 Remote Similarity NPC43196
0.6667 Remote Similarity NPC149567
0.6538 Remote Similarity NPC321400
0.6486 Remote Similarity NPC152008
0.6389 Remote Similarity NPC197039
0.6207 Remote Similarity NPC140389
0.6176 Remote Similarity NPC227267
0.6129 Remote Similarity NPC301586
0.6129 Remote Similarity NPC33415
0.5946 Remote Similarity NPC473991
0.5926 Remote Similarity NPC61373
0.5862 Remote Similarity NPC114270
0.5862 Remote Similarity NPC157340
0.5833 Remote Similarity NPC103612
0.5833 Remote Similarity NPC24967
0.5833 Remote Similarity NPC313405
0.5806 Remote Similarity NPC320326
0.575 Remote Similarity NPC31121
0.5714 Remote Similarity NPC219266
0.5714 Remote Similarity NPC140229
0.5667 Remote Similarity NPC317545
0.5641 Remote Similarity NPC266553

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC329496 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
0.6667 Remote Similarity NPD7374 Approved
0.6486 Remote Similarity NPD7536 Approved
0.625 Remote Similarity NPD901 Approved
0.6129 Remote Similarity NPD8549 Clinical (unspecified phase)
0.5862 Remote Similarity NPD8226 Approved
0.5862 Remote Similarity NPD8225 Phase 3
0.5625 Remote Similarity NPD30 Approved
0.5625 Remote Similarity NPD3216 Phase 3
0.56 Remote Similarity NPD8547 Phase 2

Structure

External Identifiers

PubChem CID   17472
ChEMBL   CHEMBL1235082
ZINC  

Physicochemical Properties

Molecular Weight:  282.17
ALogP:  -1.5519
MLogP:  2.01
XLogP:  -2.158
# Rotatable Bonds:  18
Polar Surface Area:  86.61
# H-Bond Aceptor:  7
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  19

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs