Natural Product: NPC2741

Natural Product ID:  NPC2741
Common Name:   3-Hydroxypyran-4-One
IUPAC Name:   3-hydroxypyran-4-one
Synonyms:  
Molecular Formula:   C5H4O3
Standard InCHIKey:  VEYIMQVTPXPUHA-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H
Canonical SMILES:  O=c1ccocc1O
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
NPO2236 Pyrola rotundifolia Species Ericaceae Eukaryota HerDing*
NPO2236 Pyrola rotundifolia Species Ericaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT567 Individual Protein Matrix metalloproteinase 3 Homo sapiens Inhibition = 35 % 21189019
NPT568 Individual Protein Matrix metalloproteinase-2 Homo sapiens Inhibition = 48 % 21189019
NPT69 Individual Protein Matrix metalloproteinase-1 Homo sapiens Inhibition = 48 % 21189019
NPT270 Individual Protein Nitric oxide synthase, inducible Mus musculus Inhibition = 22 % 21189019
NPT569 Individual Protein Matrix metalloproteinase 8 Homo sapiens Inhibition = 43 % 21189019
NPT570 Individual Protein Arachidonate 5-lipoxygenase Homo sapiens Inhibition = 81 % 21189019
NPT43 Individual Protein Tyrosinase Agaricus bisporus Inhibition = 38 % 21189019
NPT280 Individual Protein Matrix metalloproteinase 9 Homo sapiens Inhibition = 45 % 21189019
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis Inhibition = 29 % 21189019

  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 NPC2741 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
0.881 High Similarity NPC158853
0.72 Intermediate Similarity NPC116366
0.6596 Remote Similarity NPC75134
0.6596 Remote Similarity NPC106547
0.6458 Remote Similarity NPC110396
0.6415 Remote Similarity NPC135537
0.6078 Remote Similarity NPC313553
0.6053 Remote Similarity NPC94980
0.5962 Remote Similarity NPC220191
0.5962 Remote Similarity NPC107703
0.5952 Remote Similarity NPC304788
0.5893 Remote Similarity NPC51846
0.5849 Remote Similarity NPC22329
0.5741 Remote Similarity NPC46565
0.5741 Remote Similarity NPC229046
0.5741 Remote Similarity NPC137396
0.5636 Remote Similarity NPC168521
0.5636 Remote Similarity NPC474805
0.561 Remote Similarity NPC155900

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC2741 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
0.881 High Similarity NPD9090 Phase 3
0.8095 Intermediate Similarity NPD9297 Discontinued
0.8095 Intermediate Similarity NPD9091 Suspended
0.569 Remote Similarity NPD9306 Approved
0.5614 Remote Similarity NPD9286 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   68129
ChEMBL   CHEMBL79857
ZINC  

Physicochemical Properties

Molecular Weight:  112.02
ALogP:  -1.1941
MLogP:  1.68
XLogP:  0.671
# Rotatable Bonds:  1
Polar Surface Area:  46.53
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  8

Download Data

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