SCS-C007701
ethyl (R)-2-hydroxy-3-(4-hydroxyphenyl) propanoate
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
Fusarium oxysporum F0888
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Nectriaceae
Genus
Fusarium
Species
Fusarium oxysporum
South China Sea
· 670 m
· 114.1896° E, 20.0859° N
DOI:
10.1002/cbdv.202400118
· Chemistry & Biodiversity
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@H](O)Cc1ccc(O)cc1
InChIKey:
MPPNCBJETJUYAO-SNVBAGLBSA-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/t10-/m1/s1
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-C007701
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 |
|---|---|---|---|---|
| Antibacterial | MIC | Staphylococcus aureus ATCC25923, Staphylococcus epidermidis ATCC12228, Escherichia coli ATCC25922, Pseudomonas aeruginosa ATCC27853, Vibrio harveyi ATCC BAA-1117, Vibrio alginolyticus ATCC33787, Vibrio parahaemolyticus ATCC17802, Candida albicans ATCC10231 | > 100.0 μg/mL | 10.1002/cbdv.202400118 Chemistry & Biodiversity |
| Anti-inflammatory | — | LPS-induced NO production | Anti–inflammatory activities of compounds 1–12 were tested. Unfortunately, all of isolated compounds were inactive. | 10.1002/cbdv.202400118 Chemistry & Biodiversity |