SCS-C002338
4-hydroxyphenethyl acetate
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenylethanoids (C6-C2)
Class: Phenylethanoids
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 neglecta
(SCSIO41403)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Amphisphaeriales
Family
Sporocadaceae
Genus
Pestalotiopsis
Species
Pestalotiopsis neglecta
Yongxing Island
Journal of Tropical Oceanography, 2022, 41(3), 186-190.
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
1.50
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H12O3
Molecular Weight:
180.2000 Da
SMILES:
CC(=O)OCCc1ccc(O)cc1
InChIKey:
LDLOCPJLLDCCGO-UHFFFAOYSA-N
InChI:
InChI=1S/C10H12O3/c1-8(11)13-7-6-9-2-4-10(12)5-3-9/h2-5,12H,6-7H2,1H3
Calculated Properties
ALogP:
1.498 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
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-C002338
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenylethanoids (C6-C2)
NPClassifier Class:
Phenylethanoids
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 | — | HeLa cells | cytotoxicity | — |
| Anti-inflammatory | inhibition of NO production | LPS-stimulated RAW 264.7 cells | > 100.0 μM | 10.3390/md20110711 Marine Drugs |