Natural Product: NPC83726

Natural Product ID:  NPC83726
Common Name:   1-Ethenoxybutane
IUPAC Name:   1-ethenoxybutane
Synonyms:  
Molecular Formula:   C6H12O
Standard InCHIKey:  UZKWTJUDCOPSNM-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H12O/c1-3-5-6-7-4-2/h4H,2-3,5-6H2,1H3
Canonical SMILES:  CCCCOC=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
NPO4737 Arum ternatum thunb Species Araceae Eukaryota TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 275.4 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 NPC83726 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
0.6957 Remote Similarity NPC61373
0.6522 Remote Similarity NPC327092
0.625 Remote Similarity NPC294703
0.6154 Remote Similarity NPC8368
0.6087 Remote Similarity NPC328688
0.5926 Remote Similarity NPC3693
0.5833 Remote Similarity NPC43196
0.5769 Remote Similarity NPC208021
0.5769 Remote Similarity NPC52403
0.5714 Remote Similarity NPC128335
0.5714 Remote Similarity NPC166804

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC83726 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 NPD8547 Phase 2

Structure

External Identifiers

PubChem CID   8108
ChEMBL   CHEMBL3561125
ZINC  

Physicochemical Properties

Molecular Weight:  100.09
ALogP:  -0.4807
MLogP:  2.01
XLogP:  2.174
# Rotatable Bonds:  5
Polar Surface Area:  9.23
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  7

Download Data

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Similar NPs/Drugs