SCS-C001544
Methyl 2-(6-hydroxybenzothiazol-4-yl) acetate
Pathway: Alkaloids
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
Alternaria sp. SCSIO S02F49
(mangrove endophytic fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Alternaria
Species
NA
Xuwen
DOI:
10.3390/molecules23112844
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
223.2 Da
Threshold ≤ 500
ALogP
1.72
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H9NO3S
Molecular Weight:
223.2500 Da
SMILES:
COC(=O)Cc1cc(O)cc2scnc12
InChIKey:
WZPVZMYGWVUJFR-UHFFFAOYSA-N
InChI:
InChI=1S/C10H9NO3S/c1-14-9(13)3-6-2-7(12)4-8-10(6)11-5-15-8/h2,4-5,12H,3H2,1H3
Calculated Properties
ALogP:
1.717 lipophilicity
TPSA:
59.42 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.2000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001544
NPClassifier Pathway:
Alkaloids
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 |
|---|---|---|---|---|
| Antioxidant | — | DPPH free radical | > 1000.0 μM | 10.3390/molecules23112844 Molecules |
| Anti-inflammatory | — | COX-4 enzyme | > 30.0 μM | 10.3390/molecules23112844 Molecules |