SCS-C002501
3-acetyl-2,6-dihydroxy-5-methylbenzaldehyde
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Sorbicilinoids
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 commune 518
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium commune
South China Sea
The 9th National Symposium on Natural Organic Chemistry.
Drug-likeness (Lipinski Ro5)
Molecular Weight
194.2 Da
Threshold ≤ 500
ALogP
1.42
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:
C10H10O4
Molecular Weight:
194.1800 Da
SMILES:
CC(=O)c1cc(C)c(O)c(C=O)c1O
InChIKey:
GVGKCAGIIJNWCJ-UHFFFAOYSA-N
InChI:
InChI=1S/C10H10O4/c1-5-3-7(6(2)12)10(14)8(4-11)9(5)13/h3-4,13-14H,1-2H3
Calculated Properties
ALogP:
1.421 lipophilicity
TPSA:
74.60 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002501
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Sorbicilinoids
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 |
|---|---|---|---|---|
| Antibacterial | MIC | Escherichia coli, Enterobacter aerogenes | 6.4 μM | — |