SCS-C007608
4-hydroxy-3-methyl-6-phenyl-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 sp. WXF1904
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
· 18°31.724′N, 116°44.453′E
DOI:
10.1002/cbdv.202301706
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
202.2 Da
Threshold ≤ 500
ALogP
2.32
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:
C12H10O3
Molecular Weight:
202.2090 Da
SMILES:
Cc1c(O)cc(-c2ccccc2)oc1=O
InChIKey:
MPQCOZIWEGJPOP-UHFFFAOYSA-N
InChI:
InChI=1S/C12H10O3/c1-8-10(13)7-11(15-12(8)14)9-5-3-2-4-6-9/h2-7,13H,1H3
Calculated Properties
ALogP:
2.321 lipophilicity
TPSA:
50.44 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.0833 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007608
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 |
|---|---|---|---|---|
| Enzyme inhibition | inhibition rate | pancreatic lipase | 13.8 % | 10.1002/cbdv.202301706 Chemistry & Biodiversity |