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

Details

• Internal ID: 1d0414d4-fd3c-4887-aa82-595bbffd3fbd
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(3R,4S,5S,6R)-5-benzoyloxy-3-ethoxy-4,6-dihydroxycyclohexen-1-yl]methyl benzoate
• SMILES (Canonical): CCOC1C=C(C(C(C1O)OC(=O)C2=CC=CC=C2)O)COC(=O)C3=CC=CC=C3
• SMILES (Isomeric): CCO[C@@H]1C=C([C@H]([C@@H]([C@H]1O)OC(=O)C2=CC=CC=C2)O)COC(=O)C3=CC=CC=C3
• InChI: InChI=1S/C23H24O7/c1-2-28-18-13-17(14-29-22(26)15-9-5-3-6-10-15)19(24)21(20(18)25)30-23(27)16-11-7-4-8-12-16/h3-13,18-21,24-25H,2,14H2,1H3/t18-,19-,20+,21+/m1/s1
• InChI Key: RYEOZIABHQCJNZ-CGXNFDGLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄O₇
• Molecular Weight: 412.40 g/mol
• Exact Mass: 412.15220310 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 2.00

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	96.49%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.14%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.16%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.09%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.90%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.08%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	80.87%	94.73%

Plants that contains it

• Uvaria calamistrata

Cross-Links

• PubChem: 162992386
• LOTUS: LTS0061357
• wikiData: Q105247520