4-[14-(4-hydroxy-5-methyl-2-oxooxolan-3-yl)tetradecyl]-2-methyl-2H-furan-5-one

Details

• Internal ID: 3f2282ac-0b52-4905-8c98-a7eeb31264f5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: 4-[14-(4-hydroxy-5-methyl-2-oxooxolan-3-yl)tetradecyl]-2-methyl-2H-furan-5-one
• SMILES (Canonical): CC1C=C(C(=O)O1)CCCCCCCCCCCCCCC2C(C(OC2=O)C)O
• SMILES (Isomeric): CC1C=C(C(=O)O1)CCCCCCCCCCCCCCC2C(C(OC2=O)C)O
• InChI: InChI=1S/C24H40O5/c1-18-17-20(23(26)28-18)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-22(25)19(2)29-24(21)27/h17-19,21-22,25H,3-16H2,1-2H3
• InChI Key: VUIJDWDZUSJDNC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₀O₅
• Molecular Weight: 408.60 g/mol
• Exact Mass: 408.28757437 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 7.20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.62%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.36%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.64%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.75%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.96%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.69%	94.73%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 73836779
• LOTUS: LTS0141681
• wikiData: Q105032370