1-[2,4,6-Trihydroxyphenyl]-1-tetradecanone

Details

• Internal ID: 08b4c0d0-b58b-42ac-acfd-edfbef0057b1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(2,4,6-trihydroxyphenyl)tetradecan-1-one
• SMILES (Canonical): CCCCCCCCCCCCCC(=O)C1=C(C=C(C=C1O)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCC(=O)C1=C(C=C(C=C1O)O)O
• InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)20-18(23)14-16(21)15-19(20)24/h14-15,21,23-24H,2-13H2,1H3
• InChI Key: XGVCCWVHYGLCNH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 7.30

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
CHEMBL2581	P07339	Cathepsin D	96.04%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.90%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.10%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.02%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	89.16%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	83.21%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.82%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.44%	86.33%
CHEMBL4208	P20618	Proteasome component C5	80.04%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.02%	95.56%

Plants that contains it

• Knema austrosiamensis

Cross-Links

• PubChem: 13411723
• LOTUS: LTS0230439
• wikiData: Q105327833