Natural Product: NPC51414

Natural Product ID:  NPC51414
Common Name:   Urethane
IUPAC Name:   ethyl carbamate
Synonyms:   Ethyl Carbamate; Urethan; Urethane
Molecular Formula:   C3H7NO2
Standard InCHIKey:  JOYRKODLDBILNP-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
Canonical SMILES:  CCOC(=N)O
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
NPO12588 Cornus officinalis Species Cornaceae Eukaryota TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT792 Individual Protein Arachidonate 15-lipoxygenase Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 101.57 % 23571415
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 109.12 % 23571415
NPT2 Others Unspecified Potency 61644.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 13685.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1188.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68589.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21872.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 29849.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54482.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 298.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2113.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 579.9 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 1584.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 19.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 65067.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 926.7 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 3548.1 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 NPC51414 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
0.6154 Remote Similarity NPC85447
0.5806 Remote Similarity NPC65940
0.5714 Remote Similarity NPC2419
0.5714 Remote Similarity NPC30787

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC51414 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
1.0 High Similarity NPD8212 Approved
0.6571 Remote Similarity NPD9043 Approved
0.6 Remote Similarity NPD9042 Approved
0.5897 Remote Similarity NPD9664 Approved
0.575 Remote Similarity NPD9229 Approved

Structure

External Identifiers

PubChem CID   5641
ChEMBL   CHEMBL462547
ZINC  

Physicochemical Properties

Molecular Weight:  89.05
ALogP:  0.8219
MLogP:  1.46
XLogP:  0.92
# Rotatable Bonds:  4
Polar Surface Area:  53.31
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  6

Download Data

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Biological Activities  
Similar NPs/Drugs