SCS-C001237
4-methyl-5,6-dihydro-2H-pyran-2-one
Pathway: Terpenoids
Superclass: Monoterpenoids
Class: Secoiridoid monoterpenoids
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 steckii SCSIO 41040
(Penicillium)
Original source name: Penicillium steckii SCSIO41040
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium steckii
South China Sea
DOI:
10.3390/md21100532
· Marine Drugs
Pestalotiopsis sp.
(coral-associated fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Amphisphaeriales
Family
Sporocadaceae
Genus
Pestalotiopsis
Species
NA
South China Sea
DOI:
10.3390/md20110711
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
112.1 Da
Threshold ≤ 500
ALogP
0.88
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C6H8O2
Molecular Weight:
112.1300 Da
SMILES:
CC1=CC(=O)OCC1
InChIKey:
RPEASMBMVIKUTH-UHFFFAOYSA-N
InChI:
InChI=1S/C6H8O2/c1-5-2-3-8-6(7)4-5/h4H,2-3H2,1H3
Calculated Properties
ALogP:
0.880 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
0
Ring Count:
1
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001237
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Monoterpenoids
NPClassifier Class:
Secoiridoid monoterpenoids
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 |
|---|---|---|---|---|
| Inactive / negative | — | — | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/md21100532 Marine Drugs |
| Anti-inflammatory | NO production inhibition | LPS-stimulated RAW 264.7 cells | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/md20110711 Marine Drugs |