Natural Product: NPC184593

Natural Product ID:  NPC184593
Common Name:   1,1-Diethoxyethane
IUPAC Name:   1,1-diethoxyethane
Synonyms:  
Molecular Formula:   C6H14O2
Standard InCHIKey:  DHKHKXVYLBGOIT-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
Canonical SMILES:  CCOC(OCC)C
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
NPO20949 Paederiae scandentis herba NA NA NA TCMSP*
NPO29141 Panax ginseng Species Araliaceae Eukaryota TCMSP*
NPO29715 Litchi chinensis Species Sapindaceae Eukaryota TCMSP*
NPO29628 Rubi fructus NA NA NA TCMSP*
NPO12588 Cornus officinalis Species Cornaceae Eukaryota TCMSP*
NPO23256 Mentha arvensis Species Lamiaceae Eukaryota TM-MC*
NPO13857 Mentha canadensis Species Lamiaceae Eukaryota TM-MC*
NPO27018 Cynomorium songaricum Species Cynomoriaceae Eukaryota TCMID*
NPO7255 Pterocarpus indicus Species Fabaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 891.3 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 14960.1 nM PubChem BioAssay data set
NPT102 Individual Protein Interleukin-8 Homo sapiens Potency 66824.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1064.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1188.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21051.9 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 16873.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 66571.8 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 NPC184593 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
0.9091 High Similarity NPC308490
0.8696 High Similarity NPC30787
0.8148 Intermediate Similarity NPC312003
0.7917 Intermediate Similarity NPC2419
0.6667 Remote Similarity NPC43196
0.6538 Remote Similarity NPC208021
0.6538 Remote Similarity NPC7459
0.6538 Remote Similarity NPC23508
0.6296 Remote Similarity NPC110107
0.6296 Remote Similarity NPC8368
0.6286 Remote Similarity NPC473991
0.6071 Remote Similarity NPC35155
0.6071 Remote Similarity NPC3693
0.6071 Remote Similarity NPC41485
0.6071 Remote Similarity NPC32280
0.6 Remote Similarity NPC173862
0.5862 Remote Similarity NPC166804
0.5862 Remote Similarity NPC201132
0.5862 Remote Similarity NPC127134
0.5769 Remote Similarity NPC61373
0.5769 Remote Similarity NPC321400
0.5714 Remote Similarity NPC237965
0.5714 Remote Similarity NPC318912
0.5714 Remote Similarity NPC313405
0.5667 Remote Similarity NPC248233
0.5667 Remote Similarity NPC143211

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC184593 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
0.9167 High Similarity NPD8992 Approved
0.6818 Remote Similarity NPD8547 Phase 2
0.5862 Remote Similarity NPD8989 Approved
0.5789 Remote Similarity NPD8967 Approved

Structure

External Identifiers

PubChem CID   7765
ChEMBL   CHEMBL1338583
ZINC  

Physicochemical Properties

Molecular Weight:  118.10
ALogP:  0.8705
MLogP:  1.9
XLogP:  1.273
# 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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Biological Activities  
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