SCS-C007763
6-methoxy-5-methyl mellein
Pathway: Shikimates and Phenylpropanoids
Superclass: Coumarins
Class: Isocoumarins
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
(Penicillium)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium steckii
South China Sea
· 21.235 N, 110.451 E
DOI:
10.1002/cbdv.202501797
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
222.2 Da
Threshold ≤ 500
ALogP
1.81
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H14O4
Molecular Weight:
222.2400 Da
SMILES:
COc1cc(O)c2c(c1C)C[C@H](C)OC2=O
InChIKey:
OBSGEDWYLWRNBD-LURJTMIESA-N
InChI:
InChI=1S/C12H14O4/c1-6-4-8-7(2)10(15-3)5-9(13)11(8)12(14)16-6/h5-6,13H,4H2,1-3H3/t6-/m0/s1
Calculated Properties
ALogP:
1.811 lipophilicity
TPSA:
55.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4167 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007763
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Coumarins
NPClassifier Class:
Isocoumarins
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 |
|---|---|---|---|---|
| Anti-inflammatory | — | NF-κB | All of the isolated compounds (1–14) were evaluated for their inhibitory activities against lipopolysaccharide (LPS)-induced nuclear factor kappa-B (NF-κB). | 10.1002/cbdv.202501797 Chemistry & Biodiversity |