1,3,5-Tridecanoylbenzene

Details

• Internal ID: 989cf43e-3f1f-4539-a600-657e9490921a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[3,5-di(decanoyl)phenyl]decan-1-one
• SMILES (Canonical): CCCCCCCCCC(=O)C1=CC(=CC(=C1)C(=O)CCCCCCCCC)C(=O)CCCCCCCCC
• SMILES (Isomeric): CCCCCCCCCC(=O)C1=CC(=CC(=C1)C(=O)CCCCCCCCC)C(=O)CCCCCCCCC
• InChI: InChI=1S/C36H60O3/c1-4-7-10-13-16-19-22-25-34(37)31-28-32(35(38)26-23-20-17-14-11-8-5-2)30-33(29-31)36(39)27-24-21-18-15-12-9-6-3/h28-30H,4-27H2,1-3H3
• InChI Key: MFGKFQHFYRRCPX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₀O₃
• Molecular Weight: 540.90 g/mol
• Exact Mass: 540.45424577 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 13.20

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	96.24%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.13%	92.08%
CHEMBL2581	P07339	Cathepsin D	94.80%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	94.32%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.32%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.65%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.38%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	82.06%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.62%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	80.97%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.66%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.06%	96.95%

Plants that contains it

• Houttuynia cordata

Cross-Links

• PubChem: 86173717
• LOTUS: LTS0175832
• wikiData: Q105162648