Natural Product: NPC237965

Natural Product ID:  NPC237965
Common Name:   Diethylene Glycol Monoethyl Ether
IUPAC Name:   2-(2-ethoxyethoxy)ethanol
Synonyms:   Diethylene Glycol Monoethyl Ether
Molecular Formula:   C6H14O3
Standard InCHIKey:  XXJWXESWEXIICW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3
Canonical SMILES:  OCCOCCOCC
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
NPO7317 Citrus aurantium Species Rutaceae Eukaryota TM-MC*
NPO5270 Citrus natsudaidai Species Rutaceae Eukaryota TM-MC*
NPO19787 Citrus sinensis Species Rutaceae Eukaryota TM-MC*
NPO21771 Citrus trifoliata Species Rutaceae Eukaryota TM-MC*
NPO14484 Echinacea purpurea Species Asteraceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 356.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 24336.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 63398.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 49894 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 48966.2 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 NPC237965 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 NPC318912
0.9565 High Similarity NPC304786
0.9167 High Similarity NPC317724
0.9167 High Similarity NPC128335
0.88 High Similarity NPC272307
0.8462 Intermediate Similarity NPC238135
0.84 Intermediate Similarity NPC329496
0.84 Intermediate Similarity NPC230452
0.8182 Intermediate Similarity NPC43196
0.7308 Intermediate Similarity NPC140389
0.7273 Intermediate Similarity NPC149567
0.7083 Intermediate Similarity NPC321400
0.6923 Remote Similarity NPC114270
0.6667 Remote Similarity NPC313405
0.6667 Remote Similarity NPC103612
0.6667 Remote Similarity NPC24967
0.6562 Remote Similarity NPC227267
0.64 Remote Similarity NPC294703
0.6364 Remote Similarity NPC325165
0.6364 Remote Similarity NPC2724
0.6296 Remote Similarity NPC94144
0.6296 Remote Similarity NPC157340
0.6296 Remote Similarity NPC87529
0.6286 Remote Similarity NPC197039
0.625 Remote Similarity NPC311000
0.6207 Remote Similarity NPC320326
0.6154 Remote Similarity NPC299484
0.6154 Remote Similarity NPC88839
0.6154 Remote Similarity NPC219266
0.6154 Remote Similarity NPC110344
0.6071 Remote Similarity NPC88887
0.6 Remote Similarity NPC163707
0.6 Remote Similarity NPC316272
0.6 Remote Similarity NPC301586
0.6 Remote Similarity NPC33415
0.6 Remote Similarity NPC236761
0.6 Remote Similarity NPC88135
0.5946 Remote Similarity NPC152008
0.5926 Remote Similarity NPC52403
0.5926 Remote Similarity NPC23508
0.5926 Remote Similarity NPC39977
0.5833 Remote Similarity NPC473991
0.5806 Remote Similarity NPC232172
0.5769 Remote Similarity NPC61373
0.5714 Remote Similarity NPC110107
0.5714 Remote Similarity NPC23071
0.5714 Remote Similarity NPC245688
0.5714 Remote Similarity NPC199270
0.5714 Remote Similarity NPC184593
0.5714 Remote Similarity NPC256186

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC237965 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
0.7273 Intermediate Similarity NPD7374 Approved
0.6923 Remote Similarity NPD8225 Phase 3
0.6818 Remote Similarity NPD8547 Phase 2
0.6296 Remote Similarity NPD8226 Approved
0.625 Remote Similarity NPD8223 Approved
0.6 Remote Similarity NPD8224 Approved
0.6 Remote Similarity NPD8549 Clinical (unspecified phase)
0.5946 Remote Similarity NPD7536 Approved
0.5789 Remote Similarity NPD8967 Approved

Structure

External Identifiers

PubChem CID   8146
ChEMBL   CHEMBL1230841
ZINC  

Physicochemical Properties

Molecular Weight:  134.09
ALogP:  -0.3694
MLogP:  1.79
XLogP:  -0.456
# Rotatable Bonds:  8
Polar Surface Area:  38.69
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  9

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs