Natural Product: NPC2419

Natural Product ID:  NPC2419
Common Name:   Diethyl Carbonate
IUPAC Name:   diethyl carbonate
Synonyms:  
Molecular Formula:   C5H10O3
Standard InCHIKey:  OIFBSDVPJOWBCH-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3
Canonical SMILES:  CCOC(=O)OCC
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
NPO25443 Citrus reticulata Species Rutaceae Eukaryota TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 28183.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 71318.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 20264.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 56650.6 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 NPC2419 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
0.8261 Intermediate Similarity NPC30787
0.7917 Intermediate Similarity NPC184593
0.7826 Intermediate Similarity NPC308490
0.7778 Intermediate Similarity NPC312003
0.75 Intermediate Similarity NPC23508
0.75 Intermediate Similarity NPC208021
0.72 Intermediate Similarity NPC110107
0.72 Intermediate Similarity NPC8368
0.6957 Remote Similarity NPC173862
0.6923 Remote Similarity NPC35155
0.6923 Remote Similarity NPC3693
0.6923 Remote Similarity NPC32280
0.6923 Remote Similarity NPC41485
0.68 Remote Similarity NPC8187
0.6667 Remote Similarity NPC201132
0.6667 Remote Similarity NPC127134
0.6667 Remote Similarity NPC166804
0.6522 Remote Similarity NPC137050
0.6429 Remote Similarity NPC143211
0.6429 Remote Similarity NPC248233
0.6296 Remote Similarity NPC28246
0.625 Remote Similarity NPC43196
0.625 Remote Similarity NPC37493
0.6207 Remote Similarity NPC317739
0.6207 Remote Similarity NPC281943
0.6207 Remote Similarity NPC159398
0.6207 Remote Similarity NPC88135
0.6154 Remote Similarity NPC203105
0.6154 Remote Similarity NPC7459
0.6 Remote Similarity NPC127696
0.6 Remote Similarity NPC260610
0.6 Remote Similarity NPC232172
0.5806 Remote Similarity NPC5934
0.5806 Remote Similarity NPC21374
0.5806 Remote Similarity NPC265882
0.5714 Remote Similarity NPC51414
0.5667 Remote Similarity NPC55956
0.5667 Remote Similarity NPC231957
0.5625 Remote Similarity NPC281883
0.5625 Remote Similarity NPC12904
0.5625 Remote Similarity NPC40965
0.56 Remote Similarity NPC171090

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC2419 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
0.7308 Intermediate Similarity NPD8992 Approved
0.6667 Remote Similarity NPD8989 Approved
0.6364 Remote Similarity NPD370 Phase 3
0.6364 Remote Similarity NPD8547 Phase 2
0.5806 Remote Similarity NPD8856 Phase 2
0.5714 Remote Similarity NPD8212 Approved
0.5625 Remote Similarity NPD9636 Phase 2

Structure

External Identifiers

PubChem CID   7766
ChEMBL   CHEMBL1533495
ZINC  

Physicochemical Properties

Molecular Weight:  118.06
ALogP:  1.1651
MLogP:  1.68
XLogP:  1.258
# Rotatable Bonds:  6
Polar Surface Area:  35.53
# H-Bond Aceptor:  3
# 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