SCS-C001957
(S)-6-hydroxy-8-methoxy-3-dimethylisochroman
Pathway: Polyketides
Superclass: Chromanes
Class: Azaphilones
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 41228
(Penicillium)
Original source name: Penicillium steckii SCSIO41228
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium steckii
Guangxi coast
DOI:
10.27806/d.cnki.gglyx.2025.000269
· CNKI Dissertation
Drug-likeness (Lipinski Ro5)
Molecular Weight
194.2 Da
Threshold ≤ 500
ALogP
1.86
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:
C11H14O3
Molecular Weight:
194.2300 Da
SMILES:
COc1cc(O)cc2c1CO[C@@H](C)C2
InChIKey:
PQSAZKPYHXPOFX-ZETCQYMHSA-N
InChI:
InChI=1S/C11H14O3/c1-7-3-8-4-9(12)5-11(13-2)10(8)6-14-7/h4-5,7,12H,3,6H2,1-2H3/t7-/m0/s1
Calculated Properties
ALogP:
1.862 lipophilicity
TPSA:
38.69 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4545 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001957
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
NPClassifier Class:
Azaphilones
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 |
|---|---|---|---|---|
| Antioxidant | IC50 | DPPH radical | 64.87 μg/mL | 10.27806/d.cnki.gglyx.2025.000269 CNKI Dissertation |