Natural Product: NPC321400

Natural Product ID:  NPC321400
Common Name:   Dioxane
IUPAC Name:   1,4-dioxane
Synonyms:   1,4-Dioxane
Molecular Formula:   C4H8O2
Standard InCHIKey:  RYHBNJHYFVUHQT-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
Canonical SMILES:  O1CCOCC1
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
NPO17024 Vitis vinifera Species Vitaceae Eukaryota PMID[25518943]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 8846.1 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 NPC321400 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
0.85 High Similarity NPC43196
0.7083 Intermediate Similarity NPC237965
0.7083 Intermediate Similarity NPC318912
0.68 Remote Similarity NPC304786
0.6538 Remote Similarity NPC230452
0.6538 Remote Similarity NPC329496
0.6538 Remote Similarity NPC128335
0.6538 Remote Similarity NPC317724
0.6296 Remote Similarity NPC272307
0.6087 Remote Similarity NPC327092
0.6071 Remote Similarity NPC238135
0.6071 Remote Similarity NPC88135
0.6 Remote Similarity NPC23508
0.5862 Remote Similarity NPC232172
0.5833 Remote Similarity NPC61373
0.5769 Remote Similarity NPC110107
0.5769 Remote Similarity NPC184593
0.56 Remote Similarity NPC308490

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC321400 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
0.7 Intermediate Similarity NPD8547 Phase 2
0.6538 Remote Similarity NPD8992 Approved
0.5667 Remote Similarity NPD901 Approved

Structure

External Identifiers

PubChem CID   31275
ChEMBL   CHEMBL453716
ZINC  

Physicochemical Properties

Molecular Weight:  88.05
ALogP:  -0.2618
MLogP:  1.68
XLogP:  -0.38
# Rotatable Bonds:  0
Polar Surface Area:  18.46
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  6

Download Data

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Similar NPs/Drugs