Squamostanal A

Details

• Internal ID: 14bab75f-6daa-4529-9cea-a1eee9dbb547
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: 13-(2-methyl-5-oxo-2H-furan-4-yl)tridecanal
• SMILES (Canonical): CC1C=C(C(=O)O1)CCCCCCCCCCCCC=O
• SMILES (Isomeric): CC1C=C(C(=O)O1)CCCCCCCCCCCCC=O
• InChI: InChI=1S/C18H30O3/c1-16-15-17(18(20)21-16)13-11-9-7-5-3-2-4-6-8-10-12-14-19/h14-16H,2-13H2,1H3
• InChI Key: CWCAGZXBGYHWNE-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₃
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.21949481 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 5.60

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	94.77%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.87%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.35%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.83%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.15%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.60%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.06%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.90%	99.17%

Plants that contains it

• Annona squamosa

Cross-Links

• PubChem: 85308895
• LOTUS: LTS0160337
• wikiData: Q104971154