SCS-C002348
1-(2,6-dihydroxyphenyl)-3-hydroxybutan-1-one
Pathway: Polyketides | Shikimates and Phenylpropanoids
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
Nodulisporium sp.
(BH 2-5)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Xylariaceae
Genus
Nodulisporium
Species
NA
Beibu Gulf
Chinese Journal of Marine Drugs, 2025, 44(3), 45-52.
Drug-likeness (Lipinski Ro5)
Molecular Weight
196.2 Da
Threshold ≤ 500
ALogP
1.05
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H12O4
Molecular Weight:
196.2000 Da
SMILES:
C[C@H](O)CC(=O)c1c(O)cccc1O
InChIKey:
SQNDTDKTNPRRBT-LURJTMIESA-N
InChI:
InChI=1S/C10H12O4/c1-6(11)5-9(14)10-7(12)3-2-4-8(10)13/h2-4,6,11-13H,5H2,1H3/t6-/m0/s1
Calculated Properties
ALogP:
1.051 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.3000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002348
NPClassifier Pathway:
Polyketides
Shikimates and Phenylpropanoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
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 |
|---|---|---|---|---|
| Antiviral | inhibition | Neuraminidase | inhibition | — |