SCS-C006788
3,4-dimethoxyacetophenone
Pathway: Shikimates and Phenylpropanoids
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 sp.
(coral-associated fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Amphisphaeriales
Family
Sporocadaceae
Genus
Pestalotiopsis
Species
NA
South China Sea
DOI:
10.3390/md20110711
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
180.2 Da
Threshold ≤ 500
ALogP
1.91
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H12O3
Molecular Weight:
180.2030 Da
SMILES:
COc1ccc(C(C)=O)cc1OC
InChIKey:
IQZLUWLMQNGTIW-UHFFFAOYSA-N
InChI:
InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3
Calculated Properties
ALogP:
1.906 lipophilicity
TPSA:
35.53 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006788
NPClassifier Pathway:
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 |
|---|---|---|---|---|
| Antitumor | — | four human cancer cell lines | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/md20110711 Marine Drugs |
| Anti-inflammatory | NO production inhibition | LPS-stimulated RAW 264.7 cells | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/md20110711 Marine Drugs |