SCS-C001969

(E)-p-coumaric acid

Pathway: Shikimates and Phenylpropanoids Superclass: Phenylpropanoids (C6-C3) Class: Cinnamic acids and derivatives

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.

Download: SDF SMILES

Source Information

Hortaea werneckii SCSIO 41233 (Hortaea)

Original source name: Hortaea werneckii SCSIO41233

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Mycosphaerellales Family Teratosphaeriaceae Genus Hortaea Species Hortaea werneckii

Guangxi coast

DOI: 10.27806/d.cnki.gglyx.2025.000269 · CNKI Dissertation

Drug-likeness (Lipinski Ro5)

Molecular Weight

164.2 Da

Threshold ≤ 500

ALogP

1.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H8O3

Molecular Weight:

164.1600 Da

SMILES:

O=C(O)/C=C/c1ccc(O)cc1

InChIKey:

                        NGSWKAQJJWESNS-ZZXKWVIFSA-N
                        
                    

InChI:

InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+

Calculated Properties

ALogP:

1.490 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001969

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenylpropanoids (C6-C3)

NPClassifier Class:

Cinnamic acids and derivatives

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
Enzyme inhibition	inhibition_percent	acetylcholinesterase (AChE)	24.34 ± 0.49 %	10.27806/d.cnki.gglyx.2025.000269 CNKI Dissertation

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