SCS-C007694

4-(2,3-dihydroxy-3-methylbutoxy)benzyl acetate

Pathway: Terpenoids

Chemical Structure

Structure of 4-(2,3-dihydroxy-3-methylbutoxy)benzyl acetate

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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

Fusarium oxysporum F0888 (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Nectriaceae Genus Fusarium Species Fusarium oxysporum

South China Sea · 670 m · 114.1896° E, 20.0859° N

DOI: 10.1002/cbdv.202400118 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

268.3 Da

Threshold ≤ 500

ALogP

1.26

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H20O5

Molecular Weight:

268.3090 Da

SMILES:

CC(=O)OCc1ccc(OC[C@@H](O)C(C)(C)O)cc1

InChIKey:

                        PCESGGXADLFQOH-CYBMUJFWSA-N
                        
                    

InChI:

InChI=1S/C14H20O5/c1-10(15)18-8-11-4-6-12(7-5-11)19-9-13(16)14(2,3)17/h4-7,13,16-17H,8-9H2,1-3H3/t13-/m1/s1

Calculated Properties

ALogP:

1.260 lipophilicity

TPSA:

75.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007694

NPClassifier Pathway:

Terpenoids

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
Antibacterial	MIC	Staphylococcus aureus, Staphylococcus epidermidis, Escherichia coli, Pseudomonas aeruginosa, Vibrio harveyi, Vibrio alginolyticus, Vibrio parahaemolyticus, Candida albicans	> 100.0 μg/mL	10.1002/cbdv.202400118 Chemistry & Biodiversity
Anti-inflammatory	—	RAW 264.7 macrophage cells	Anti–inflammatory activities of compounds 1–12 were tested. Unfortunately, all of isolated compounds were inactive.	10.1002/cbdv.202400118 Chemistry & Biodiversity

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