SCS-C001551

2-(5-hexylfuran-2-yl)acetic acid

Pathway: Fatty acids | Polyketides Superclass: Fatty Acids and Conjugates Class: Heterocyclic fatty acids

Chemical Structure

Structure of 2-(5-hexylfuran-2-yl)acetic 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

210.3 Da

Threshold ≤ 500

ALogP

3.03

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H18O3

Molecular Weight:

210.2700 Da

SMILES:

CCCCCCc1ccc(CC(=O)O)o1

InChIKey:

                        BZCDTTWHWNUPDL-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H18O3/c1-2-3-4-5-6-10-7-8-11(15-10)9-12(13)14/h7-8H,2-6,9H2,1H3,(H,13,14)

Calculated Properties

ALogP:

3.030 lipophilicity

TPSA:

50.44 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5833 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001551

NPClassifier Pathway:

Fatty acids Polyketides

NPClassifier Superclass:

Fatty Acids and Conjugates

NPClassifier Class:

Heterocyclic fatty acids

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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