[(1S,2S,5S,6R)-5,6-diacetyloxy-1,2-dihydroxycyclohex-3-en-1-yl]methyl benzoate

Details

• Internal ID: 47140247-241e-4c65-8ec5-22846dc57738
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(1S,2S,5S,6R)-5,6-diacetyloxy-1,2-dihydroxycyclohex-3-en-1-yl]methyl benzoate
• SMILES (Canonical): CC(=O)OC1C=CC(C(C1OC(=O)C)(COC(=O)C2=CC=CC=C2)O)O
• SMILES (Isomeric): CC(=O)O[C@H]1C=C[C@@H]([C@]([C@@H]1OC(=O)C)(COC(=O)C2=CC=CC=C2)O)O
• InChI: InChI=1S/C18H20O8/c1-11(19)25-14-8-9-15(21)18(23,16(14)26-12(2)20)10-24-17(22)13-6-4-3-5-7-13/h3-9,14-16,21,23H,10H2,1-2H3/t14-,15-,16+,18-/m0/s1
• InChI Key: MAIHNXWUKKJTIY-CUSZFKRNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₈
• Molecular Weight: 364.30 g/mol
• Exact Mass: 364.11581759 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 0.40

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
CHEMBL221	P23219	Cyclooxygenase-1	96.43%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.86%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.44%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.03%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.05%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.93%	94.62%
CHEMBL5028	O14672	ADAM10	84.89%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.09%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.64%	95.56%

Plants that contains it

• Monanthotaxis congoensis

Cross-Links

• PubChem: 56958932
• LOTUS: LTS0134853
• wikiData: Q105160350