SCS-C001562

(2R,3S)-1-phenyl-2,3-butanediol

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

Chemical Structure

Structure of (2R,3S)-1-phenyl-2,3-butanediol

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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

166.2 Da

Threshold ≤ 500

ALogP

0.97

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H14O2

Molecular Weight:

166.2200 Da

SMILES:

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

InChIKey:

                        WHYBHJWYBIXOPS-WCBMZHEXSA-N
                        
                    

InChI:

InChI=1S/C10H14O2/c1-8(11)10(12)7-9-5-3-2-4-6-9/h2-6,8,10-12H,7H2,1H3/t8-,10+/m0/s1

Calculated Properties

ALogP:

0.971 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001562

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
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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