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

Details

• Internal ID: 56e3cd5f-8c5a-44b5-ae85-3c74b4d003c7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[4-hydroxy-3,5-bis(4-hydroxy-3-methylbut-2-enyl)phenyl]ethanone
• SMILES (Canonical): CC(=CCC1=CC(=CC(=C1O)CC=C(C)CO)C(=O)C)CO
• SMILES (Isomeric): CC(=CCC1=CC(=CC(=C1O)CC=C(C)CO)C(=O)C)CO
• InChI: InChI=1S/C18H24O4/c1-12(10-19)4-6-15-8-17(14(3)21)9-16(18(15)22)7-5-13(2)11-20/h4-5,8-9,19-20,22H,6-7,10-11H2,1-3H3
• InChI Key: HDHOHRKSYLNELS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₄
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.16745924 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.65%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.83%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.76%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	88.42%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.08%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	87.04%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.73%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.19%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.03%	91.19%

Plants that contains it

• Artemisia campestris

Cross-Links

• PubChem: 608779
• LOTUS: LTS0192119
• wikiData: Q105026350