SCS-C006155
1,3-dihydro-5-methoxy-7-methyl isobenzofuran
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Phthalide 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
Mycosphaerella sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Mycosphaerellales
Family
Mycosphaerellaceae
Genus
Mycosphaerella
Species
Mycosphaerella sp.
South China Sea
DOI:
10.3390/md17080483
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
196.2 Da
Threshold ≤ 500
ALogP
1.45
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H12O4
Molecular Weight:
196.2020 Da
SMILES:
COc1c(O)c(C)c2c(c1O)COC2
InChIKey:
CCIMZPYSIJENDN-UHFFFAOYSA-N
InChI:
InChI=1S/C10H12O4/c1-5-6-3-14-4-7(6)9(12)10(13-2)8(5)11/h11-12H,3-4H2,1-2H3
Calculated Properties
ALogP:
1.445 lipophilicity
TPSA:
58.92 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
2
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.4000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006155
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Phthalide 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 |
|---|---|---|---|---|
| Antioxidant | EC50 | DPPH radical | 59.1 μM | 10.3390/md17080483 Marine Drugs |