SCS-C002512

4-hydroxy-3-methylbenzaldehyde

Pathway: Terpenoids

Chemical Structure

Structure of 4-hydroxy-3-methylbenzaldehyde

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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.

Download: SDF SMILES

Source Information

ZJG1 actinomycete (symbiotic actinomycete)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order NA Family NA Genus ZJG Species ZJG1 actinomycete

Xuwen Coral Reef

Master's thesis, Guangdong Pharmaceutical University, 2012.

Drug-likeness (Lipinski Ro5)

Molecular Weight

136.2 Da

Threshold ≤ 500

ALogP

1.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H8O2

Molecular Weight:

136.1500 Da

SMILES:

Cc1cc(C=O)ccc1O

InChIKey:

                        BAKYASSDAXQKKY-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H8O2/c1-6-4-7(5-9)2-3-8(6)10/h2-5,10H,1H3

Calculated Properties

ALogP:

1.513 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.1250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002512

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

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	IC50	DPPH free radical	2.06 μg/mL	—
Antioxidant	IC50	H2O2-induced hemolysis	6.37 μg/mL	—
Enzyme inhibition	IC50	acetylcholinesterase	74.37 %	—

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