[5-(Acetyloxymethyl)-6-benzoyloxyhexa-2,4-dienyl] benzoate

Details

• Internal ID: 080ab603-12db-4e81-930f-7439574e13d0
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [5-(acetyloxymethyl)-6-benzoyloxyhexa-2,4-dienyl] benzoate
• SMILES (Canonical): CC(=O)OCC(=CC=CCOC(=O)C1=CC=CC=C1)COC(=O)C2=CC=CC=C2
• SMILES (Isomeric): CC(=O)OCC(=CC=CCOC(=O)C1=CC=CC=C1)COC(=O)C2=CC=CC=C2
• InChI: InChI=1S/C23H22O6/c1-18(24)28-16-19(17-29-23(26)21-13-6-3-7-14-21)10-8-9-15-27-22(25)20-11-4-2-5-12-20/h2-14H,15-17H2,1H3
• InChI Key: IBWOIGRIZVKSIJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₂O₆
• Molecular Weight: 394.40 g/mol
• Exact Mass: 394.14163842 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 4.20

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.47%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.18%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.15%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.62%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	87.84%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.82%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.81%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.01%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	84.97%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.36%	95.50%
CHEMBL4208	P20618	Proteasome component C5	82.34%	90.00%

Plants that contains it

• Uvaria grandiflora

Cross-Links

• PubChem: 73062974
• LOTUS: LTS0085588
• wikiData: Q105110804