SCS-C001563

(S)-3-hydroxy-4-phenylbutanoic acid

Pathway: Shikimates and Phenylpropanoids

Chemical Structure

Structure of (S)-3-hydroxy-4-phenylbutanoic acid

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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

Agrococcus sp. SCSIO 52902 (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Micrococcales Family Microbacteriaceae Genus Agrococcus Species NA

South China Sea · -2061m

DOI: 10.3390/md20070431 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

180.2 Da

Threshold ≤ 500

ALogP

1.06

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H12O3

Molecular Weight:

180.2000 Da

SMILES:

O=C(O)C[C@@H](O)Cc1ccccc1

InChIKey:

                        OLQHWMVTGZBGLG-VIFPVBQESA-N
                        
                    

InChI:

InChI=1S/C10H12O3/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)/t9-/m0/s1

Calculated Properties

ALogP:

1.065 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001563

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
Antitumor	—	A-549; HL-60; HCT-116 cells	— Structured numeric value is not available in this record; see the primary reference.	10.3390/md20070431 Marine Drugs
Antibacterial	—	B. subtilis; B. thuringiensis; S. aureus; E. coli	— Structured numeric value is not available in this record; see the primary reference.	10.3390/md20070431 Marine Drugs

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