Natural Product: NPC7459

Natural Product ID:  NPC7459
Common Name:   1,3-Dioxolane
IUPAC Name:   1,3-dioxolane
Synonyms:  
Molecular Formula:   C3H6O2
Standard InCHIKey:  WNXJIVFYUVYPPR-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2
Canonical SMILES:  C1OCCO1
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
NPO22181 Leibnitzia anandria 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 2730.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54941 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 15.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 19493.8 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 NPC7459 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
0.68 Remote Similarity NPC30787
0.6538 Remote Similarity NPC184593
0.64 Remote Similarity NPC308490
0.6154 Remote Similarity NPC2419
0.5882 Remote Similarity NPC313405
0.56 Remote Similarity NPC173862
0.56 Remote Similarity NPC43196

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC7459 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
0.6071 Remote Similarity NPD8992 Approved

Structure

External Identifiers

PubChem CID   12586
ChEMBL   CHEMBL3187281
ZINC  

Physicochemical Properties

Molecular Weight:  74.04
ALogP:  -0.2795
MLogP:  1.57
XLogP:  -0.243
# Rotatable Bonds:  0
Polar Surface Area:  18.46
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  5

Download Data

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