SCS-C002336
7-hydroxy-5-methoxy-4,6-dimethylphthalide
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Phthalide derivatives
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Pestalotiopsis neglecta
(SCSIO41403)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Amphisphaeriales
Family
Sporocadaceae
Genus
Pestalotiopsis
Species
Pestalotiopsis neglecta
Yongxing Island
Journal of Tropical Oceanography, 2022, 41(3), 186-190.
Drug-likeness (Lipinski Ro5)
Molecular Weight
208.2 Da
Threshold ≤ 500
ALogP
1.69
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:
C11H12O4
Molecular Weight:
208.2100 Da
SMILES:
COc1c(C)c(O)c2c(c1C)COC2=O
InChIKey:
HQQSPRCPRIBBDI-UHFFFAOYSA-N
InChI:
InChI=1S/C11H12O4/c1-5-7-4-15-11(13)8(7)9(12)6(2)10(5)14-3/h12H,4H2,1-3H3
Calculated Properties
ALogP:
1.688 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:
0
Fsp³:
0.3636 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002336
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 |
|---|---|---|---|---|
| Antifungal | inhibition_zone | Candida albicans | 25.0 mm | — |
| Antifungal | IC50 | Candida albicans | 39.0 μM | — |