Natural Product: NPC317548

Natural Product ID:  NPC317548
Common Name:   Thiopalmyrone
IUPAC Name:   (2R)-2-(hydroxymethyl)-4-methoxy-2,3-dihydrothiopyran-6-one
Synonyms:   Thiopalmyrone
Molecular Formula:   C7H10O3S
Standard InCHIKey:  LDZGBXIHQQUFKM-ZCFIWIBFSA-N
Standard InCHI:  InChI=1S/C7H10O3S/c1-10-5-2-6(4-8)11-7(9)3-5/h3,6,8H,2,4H2,1H3/t6-/m1/s1
Canonical SMILES:  OC[C@H]1CC(=CC(=O)S1)OC
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
NPO29939 Hormoscilla Genus Gomontiellaceae Bacteria PMID[21473610]
NPO31273 Oscillatoria sp. Species Oscillatoriaceae Bacteria PMID[21473610]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT3469 Organism Biomphalaria glabrata Biomphalaria glabrata LC50 = 8300 nM 21473610

  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 NPC317548 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
0.65 Remote Similarity NPC477779
0.6333 Remote Similarity NPC477777
0.6316 Remote Similarity NPC158853
0.625 Remote Similarity NPC66365
0.6207 Remote Similarity NPC477776
0.6184 Remote Similarity NPC55732
0.5902 Remote Similarity NPC288381
0.5902 Remote Similarity NPC20934
0.5902 Remote Similarity NPC225974
0.5873 Remote Similarity NPC116366
0.5645 Remote Similarity NPC220191
0.5645 Remote Similarity NPC107703
0.5616 Remote Similarity NPC134593

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC317548 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
0.6316 Remote Similarity NPD9090 Phase 3
0.5789 Remote Similarity NPD9091 Suspended
0.5789 Remote Similarity NPD9297 Discontinued
0.5781 Remote Similarity NPD539 Approved

Structure

External Identifiers

PubChem CID   53355799
ChEMBL   CHEMBL1782852
ZINC  

Physicochemical Properties

Molecular Weight:  174.04
ALogP:  0.0861
MLogP:  1.79
XLogP:  -0.07
# Rotatable Bonds:  4
Polar Surface Area:  71.83
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  11

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Similar NPs/Drugs