1-[4-Hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)-5-(3-methylbut-2-enyl)phenyl]ethanone

Details

• Internal ID: 867b2fe6-e837-4360-b01d-c61166222b09
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)-5-(3-methylbut-2-enyl)phenyl]ethanone
• SMILES (Canonical): CC(=CCC1=C(C(=CC(=C1)C(=O)C)CC=C(C)CO)O)C
• SMILES (Isomeric): CC(=CCC1=C(C(=CC(=C1)C(=O)C)CC=C(C)CO)O)C
• InChI: InChI=1S/C18H24O3/c1-12(2)5-7-15-9-17(14(4)20)10-16(18(15)21)8-6-13(3)11-19/h5-6,9-10,19,21H,7-8,11H2,1-4H3
• InChI Key: RCCPQGOKROXSMK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₃
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.90

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	96.92%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.43%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	90.54%	91.49%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.50%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	89.54%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.31%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.94%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.54%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.00%	96.95%

Plants that contains it

• Artemisia campestris

Cross-Links

• PubChem: 129836071
• LOTUS: LTS0086201
• wikiData: Q105233532