SCS-C006787
ethyl p-hydroxy phenyl lactate
Pathway: 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
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
210.2 Da
Threshold ≤ 500
ALogP
0.86
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:
C11H14O4
Molecular Weight:
210.2290 Da
SMILES:
CCOC(=O)C(O)Cc1ccc(O)cc1
InChIKey:
MPPNCBJETJUYAO-UHFFFAOYSA-N
InChI:
InChI=1S/C11H14O4/c1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8/h3-6,10,12-13H,2,7H2,1H3
Calculated Properties
ALogP:
0.859 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.3636 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006787
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 |
|---|---|---|---|---|
| Anti-inflammatory | inhibition of NO production | LPS-stimulated RAW 264.7 cells | > 100.0 μM | 10.3390/md20110711 Marine Drugs |