Ancepsenolide

Details

• Internal ID: ff21fb13-3ef7-4c7e-b131-8c9e430acade
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: 2-methyl-4-[12-(2-methyl-5-oxo-2H-furan-4-yl)dodecyl]-2H-furan-5-one
• SMILES (Canonical): CC1C=C(C(=O)O1)CCCCCCCCCCCCC2=CC(OC2=O)C
• SMILES (Isomeric): CC1C=C(C(=O)O1)CCCCCCCCCCCCC2=CC(OC2=O)C
• InChI: InChI=1S/C22H34O4/c1-17-15-19(21(23)25-17)13-11-9-7-5-3-4-6-8-10-12-14-20-16-18(2)26-22(20)24/h15-18H,3-14H2,1-2H3
• InChI Key: NBNKOPMYYYWKOW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₄
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.24570956 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 7.00

Synonyms

• 2-methyl-4-[12-(2-methyl-5-oxo-2H-furan-4-yl)dodecyl]-2H-furan-5-one

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	88.31%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.19%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.17%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.60%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.53%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.47%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.66%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12306780
• LOTUS: LTS0082931
• wikiData: Q104403059