SCS-C002301

3-phenylpropanoic acid

Pathway: Shikimates and Phenylpropanoids

Chemical Structure

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Source Information

Gloesporium sp. (Endophytic fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order NA Family NA Genus Gloesporium Species NA

Zhanjiang · 0m

Journal of South China Agricultural University, 2008, 29(1): 122-124.

Drug-likeness (Lipinski Ro5)

Molecular Weight

150.2 Da

Threshold ≤ 500

ALogP

1.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H10O2

Molecular Weight:

150.1700 Da

SMILES:

O=C(O)CCc1ccccc1

InChIKey:

                        XMIIGOLPHOKFCH-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

Calculated Properties

ALogP:

1.704 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2222 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002301

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

No bioactivity data available for this compound.

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