1-(2,4,6-Trihydroxyphenyl)hexadec-4-en-1-one

Details

• Internal ID: e98a1bbe-1096-41f5-a07c-ed6c0f3d9dd5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(2,4,6-trihydroxyphenyl)hexadec-4-en-1-one
• SMILES (Canonical): CCCCCCCCCCCC=CCCC(=O)C1=C(C=C(C=C1O)O)O
• SMILES (Isomeric): CCCCCCCCCCCC=CCCC(=O)C1=C(C=C(C=C1O)O)O
• InChI: InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)22-20(25)16-18(23)17-21(22)26/h12-13,16-17,23,25-26H,2-11,14-15H2,1H3
• InChI Key: MUFISAIGJOKEAT-UHFFFAOYSA-N
• Popularity: 0 references 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): 77.80 Ų
• XlogP: 7.70

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
CHEMBL3060	Q9Y345	Glycine transporter 2	97.98%	99.17%
CHEMBL2581	P07339	Cathepsin D	96.25%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.05%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.17%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	86.69%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	86.13%	94.73%
CHEMBL1781	P11387	DNA topoisomerase I	85.11%	97.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.05%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.74%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.20%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.89%	86.33%

Plants that contains it

• Virola elongata

Cross-Links

• PubChem: 162988099
• LOTUS: LTS0036943
• wikiData: Q105172285