SCS-C008130
4-hydroxy-3,5,6-trimethyl-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
Penicillium sp. SCSIO 41429
(soft coral-derived fungus)
Original source name: Penicillium sp. SCSIO 41429 | Penicillium sp.
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
South China Sea
· 21.235° N, 110.451° E
DOI:
10.3390/md22090393
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
154.2 Da
Threshold ≤ 500
ALogP
1.27
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:
C8H10O3
Molecular Weight:
154.1650 Da
SMILES:
Cc1oc(=O)c(C)c(O)c1C
InChIKey:
ZCLDVNJXGNOJKY-UHFFFAOYSA-N
InChI:
InChI=1S/C8H10O3/c1-4-6(3)11-8(10)5(2)7(4)9/h9H,1-3H3
Calculated Properties
ALogP:
1.271 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:
0.3750 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008130
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 | PL inhibition | pancreatic lipase | 5.15 μM | 10.3390/md22090393 Marine Drugs |