SCS-C002516

methylbenzaldehyde

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.

Download: SDF SMILES

Source Information

ZJP1 fungus (symbiotic fungus)

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus ZJP Species NA

Xuwen Coral Reef

Master's thesis, Guangdong Pharmaceutical University, 2012.

Drug-likeness (Lipinski Ro5)

Molecular Weight

120.2 Da

Threshold ≤ 500

ALogP

1.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H8O

Molecular Weight:

120.1500 Da

SMILES:

Cc1ccccc1C=O

InChIKey:

                        BTFQKIATRPGRBS-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3

Calculated Properties

ALogP:

1.808 lipophilicity

TPSA:

17.07 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-C002516

NPClassifier Pathway:

Shikimates and Phenylpropanoids

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
Inactive / negative	—	—	no activity	—

Back to Compounds