SCS-C002246
4-hydroxymethyl-7-methoxy-6-methyl-1(3H)-isobenzofuranone
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
Phomopsis sp.
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Diaporthales
Family
Diaporthaceae
Genus
Phomopsis
Species
NA
Zhuhai
CNKI: Chemical Research and Application,2011,Vol.23,No.12.
Drug-likeness (Lipinski Ro5)
Molecular Weight
208.1 Da
Threshold ≤ 500
ALogP
1.17
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:
208.0723 Da
SMILES:
COc1c(C)cc(CO)c2c1C(=O)OC2
InChIKey:
UDWHIWCQHVZCBO-UHFFFAOYSA-N
InChI:
InChI=1S/C11H12O4/c1-6-3-7(4-12)8-5-15-11(13)9(8)10(6)14-2/h3,12H,4-5H2,1-2H3
Calculated Properties
ALogP:
1.166 lipophilicity
TPSA:
55.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
2
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3636 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002246
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 |
|---|---|---|---|---|
| Antitumor | — | hepG2 cell line | 20.0 μg/mL | — |