SCS-C001636
4-hydroxybenzaldehyde
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenolic acids (C6-C1)
Class: Shikimic acids and derivatives | Simple phenolic acids
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
Phomopsis sp.
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Diaporthales
Family
Diaporthaceae
Genus
Phomopsis
Species
NA
South China Sea
Vibrio neocaledonicus
(NA)
Kingdom
Pseudomonadati
Phylum
Pseudomonadota
Class
Gammaproteobacteria
Order
Vibrionales
Family
Vibrionaceae
Genus
Vibrio
Species
Vibrio neocaledonicus
South China Sea
DOI:
10.3390/md17070401
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
122.1 Da
Threshold ≤ 500
ALogP
1.20
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C7H6O2
Molecular Weight:
122.1200 Da
SMILES:
O=Cc1ccc(O)cc1
InChIKey:
RGHHSNMVTDWUBI-UHFFFAOYSA-N
InChI:
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
Calculated Properties
ALogP:
1.205 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001636
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenolic acids (C6-C1)
NPClassifier Class:
Shikimic acids and derivatives
Simple phenolic acids
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 |
|---|---|---|---|---|
| Enzyme inhibition | IC50 | acetylcholinesterase | 6892.25 ± 117.58 μM | 10.3390/md17070401 Marine Drugs |
| Enzyme inhibition | IC50 | xanthine oxidase | 506.23 ± 16.01 μM | 10.3390/md17070401 Marine Drugs |