SCS-C000886
4-hydroxy-3,6-dimethyl-2H-pyran-2-one
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: 2-pyrone derivatives
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Aspergillus sydowii
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus sydowii
South China Sea
DOI:
10.1016/j.fitote.2019.03.031
· Fitoterapia
Talaromyces sp. SCSIO 41050
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
NA
Gaoqiao Mangrove
· 21.573° N, 109.767° E
DOI:
10.3390/md21060327
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
140.1 Da
Threshold ≤ 500
ALogP
0.96
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C7H8O3
Molecular Weight:
140.1400 Da
SMILES:
Cc1cc(O)c(C)c(=O)o1
InChIKey:
VVBIGJOVPZMWGU-UHFFFAOYSA-N
InChI:
InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3
Calculated Properties
ALogP:
0.962 lipophilicity
TPSA:
50.44 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000886
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
2-pyrone derivatives
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antibacterial | inhibitory activity | Methicillin-resistant Staphylococcus aureus; Staphylococcus aureus | none of compounds showed antibacterial and cytotoxic activities | 10.1016/j.fitote.2019.03.031 Fitoterapia |
| Antitumor | inhibitory activity | K562; SGC-7901; A549; Hela cell lines | none of compounds showed antibacterial and cytotoxic activities | 10.1016/j.fitote.2019.03.031 Fitoterapia |