SCS-C006580
6-pentyl-4-methoxy-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
Neopestalotiopsis sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Amphisphaeriales
Family
Sporocadaceae
Genus
Neopestalotiopsis
Species
Neopestalotiopsis sp.
South China Sea
· longitude of 108.87 and a latitude of 21.74
DOI:
10.3390/md22060241
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
196.2 Da
Threshold ≤ 500
ALogP
2.38
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H16O3
Molecular Weight:
196.2460 Da
SMILES:
CCCCCc1cc(OC)cc(=O)o1
InChIKey:
JQGCRHXJDXQXGH-UHFFFAOYSA-N
InChI:
InChI=1S/C11H16O3/c1-3-4-5-6-9-7-10(13-2)8-11(12)14-9/h7-8H,3-6H2,1-2H3
Calculated Properties
ALogP:
2.381 lipophilicity
TPSA:
39.44 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.5455 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006580
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 | MIC | Staphylococcus aureus | 64.0 μg/mL | 10.3390/md22060241 Marine Drugs |
| Antifungal | MIC | Candida albicans | 64.0 μg/mL | 10.3390/md22060241 Marine Drugs |