[(3R,4S,5S,6S)-5-acetyloxy-6-benzoyloxy-3,4-dihydroxycyclohexen-1-yl]methyl benzoate

Details

• Internal ID: f646fc49-fb10-4727-8c5c-ab6f910e936a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(3R,4S,5S,6S)-5-acetyloxy-6-benzoyloxy-3,4-dihydroxycyclohexen-1-yl]methyl benzoate
• SMILES (Canonical): CC(=O)OC1C(C(C=C(C1OC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3)O)O
• SMILES (Isomeric): CC(=O)O[C@H]1[C@H]([C@@H](C=C([C@@H]1OC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3)O)O
• InChI: InChI=1S/C23H22O8/c1-14(24)30-21-19(26)18(25)12-17(13-29-22(27)15-8-4-2-5-9-15)20(21)31-23(28)16-10-6-3-7-11-16/h2-12,18-21,25-26H,13H2,1H3/t18-,19+,20+,21+/m1/s1
• InChI Key: WQXUFMNCQXXDLE-ANULTFPQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₂O₈
• Molecular Weight: 426.40 g/mol
• Exact Mass: 426.13146766 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 1.60

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	96.68%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.09%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	91.81%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.75%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.37%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.89%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.04%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.14%	94.08%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.89%	81.11%
CHEMBL5028	O14672	ADAM10	80.80%	97.50%

Plants that contains it

• Uvaria calamistrata

Cross-Links

• PubChem: 46894362
• LOTUS: LTS0069933
• wikiData: Q105311054