Natural Product: NPC233231

Natural Product ID:  NPC233231
Common Name:   2-Methyloxolan-3-One
IUPAC Name:   2-methyloxolan-3-one
Synonyms:  
Molecular Formula:   C5H8O2
Standard InCHIKey:  FCWYQRVIQDNGBI-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
Canonical SMILES:  O=C1CCOC1C
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
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota TM-MC*
NPO2837 Aloe spicata Species Asphodelaceae Eukaryota TM-MC*
NPO17755 Inula helenium Species Asteraceae Eukaryota TM-MC*
NPO23429 Lycium barbarum Species Solanaceae Eukaryota TM-MC*
NPO17823 Lycium chinense Species Solanaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 21872.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1949.4 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 NPC233231 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
0.6944 Remote Similarity NPC5934
0.6923 Remote Similarity NPC321699
0.6667 Remote Similarity NPC320331
0.6429 Remote Similarity NPC94368
0.6316 Remote Similarity NPC228727
0.6216 Remote Similarity NPC270334
0.6154 Remote Similarity NPC217218
0.6111 Remote Similarity NPC248233
0.6053 Remote Similarity NPC302611
0.6 Remote Similarity NPC259982
0.6 Remote Similarity NPC176500
0.6 Remote Similarity NPC228782
0.6 Remote Similarity NPC313565
0.5897 Remote Similarity NPC12904
0.5833 Remote Similarity NPC127134
0.5833 Remote Similarity NPC166804
0.575 Remote Similarity NPC286695
0.575 Remote Similarity NPC322892
0.5745 Remote Similarity NPC273545
0.5714 Remote Similarity NPC103612
0.5714 Remote Similarity NPC24967
0.5676 Remote Similarity NPC143211
0.5641 Remote Similarity NPC265882
0.5625 Remote Similarity NPC63182
0.5625 Remote Similarity NPC105329
0.5625 Remote Similarity NPC52700
0.5625 Remote Similarity NPC145045
0.561 Remote Similarity NPC154396
0.561 Remote Similarity NPC227267
0.561 Remote Similarity NPC140229
0.561 Remote Similarity NPC127142
0.56 Remote Similarity NPC46254

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC233231 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
0.6944 Remote Similarity NPD8856 Phase 2
0.5952 Remote Similarity NPD9131 Discovery
0.5833 Remote Similarity NPD8989 Approved

Structure

External Identifiers

PubChem CID   18522
ChEMBL   CHEMBL3188615
ZINC  

Physicochemical Properties

Molecular Weight:  100.05
ALogP:  -0.4773
MLogP:  1.79
XLogP:  -0.187
# Rotatable Bonds:  1
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  7

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs