[(5R,6R)-6-acetyloxy-5-benzoyloxycyclohexa-1,3-dien-1-yl]methyl benzoate

Details

• Internal ID: 13e4dee5-e376-4ee8-a1d3-1ee06ef82ba8
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(5R,6R)-6-acetyloxy-5-benzoyloxycyclohexa-1,3-dien-1-yl]methyl benzoate
• SMILES (Canonical): CC(=O)OC1C(C=CC=C1COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3
• SMILES (Isomeric): CC(=O)O[C@H]1[C@@H](C=CC=C1COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3
• InChI: InChI=1S/C23H20O6/c1-16(24)28-21-19(15-27-22(25)17-9-4-2-5-10-17)13-8-14-20(21)29-23(26)18-11-6-3-7-12-18/h2-14,20-21H,15H2,1H3/t20-,21-/m1/s1
• InChI Key: ZBHLLVTXWGMEMT-NHCUHLMSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₀O₆
• Molecular Weight: 392.40 g/mol
• Exact Mass: 392.12598835 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 3.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.82%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.23%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.87%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.60%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.97%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.14%	95.56%
CHEMBL5028	O14672	ADAM10	80.01%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 137632240
• LOTUS: LTS0081702
• wikiData: Q105370597