SCS-C008148
2,4-dihydroxy-3-methylacetophenone
Pathway: Polyketides
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
Aspergillus sclerotiorum
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus sclerotiorum
South China Sea
DOI:
10.3390/md24040128
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
166.2 Da
Threshold ≤ 500
ALogP
1.61
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C9H10O3
Molecular Weight:
166.1760 Da
SMILES:
CC(=O)c1ccc(O)c(C)c1O
InChIKey:
KMTLZBUHQPQFAV-UHFFFAOYSA-N
InChI:
InChI=1S/C9H10O3/c1-5-8(11)4-3-7(6(2)10)9(5)12/h3-4,11-12H,1-2H3
Calculated Properties
ALogP:
1.609 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2222 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008148
NPClassifier Pathway:
Polyketides
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 |
|---|---|---|---|---|
| Neuroprotective / Neuromodulatory | inhibition of Aβ25-35-induced apoptosis | Aβ25-35-induced apoptosis | Compounds 1, 5, 6, 8, 15, and 16 weakly protected primary cortical neurons from Aβ25-35-induced apoptosis. | 10.3390/md24040128 Marine Drugs |