1-[4,6-Dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-phenylprop-2-en-1-one

Details

• Internal ID: 6c48a221-ad91-4c4c-97ee-91c4ad947ea7
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 3-prenylated chalcones
• IUPAC Name: 1-[4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-phenylprop-2-en-1-one
• InChI: InChI=1S/C25H28O5/c1-15(2)10-12-17-22(27)18-14-20(25(3,4)29)30-24(18)21(23(17)28)19(26)13-11-16-8-6-5-7-9-16/h5-11,13,20,27-29H,12,14H2,1-4H3
• InChI Key: XYUZWYRTIRDZMQ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₅
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.19367399 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 5.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.21%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.43%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	94.22%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.26%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.03%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.00%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.04%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.24%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.66%	97.09%
CHEMBL5028	O14672	ADAM10	83.91%	97.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.17%	96.09%

Plants that contains it

• Cedrelopsis grevei

Cross-Links

• PubChem: 20979925
• LOTUS: LTS0080541
• wikiData: Q105344687