[(2R,3R,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 7cdc04e2-7b2f-4173-ac1e-94dc08a5c3cf
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
• IUPAC Name: [(2R,3R,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC(=O)OC1C(C(OC(C1OC(=O)C=CC2=CC=C(C=C2)O)CO)OC3CCCCC3O)O
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OC(=O)C=CC2=CC=C(C=C2)O)CO)O[C@H]3CCCC[C@@H]3O)O
• InChI: InChI=1S/C23H30O10/c1-13(25)30-22-20(29)23(31-17-5-3-2-4-16(17)27)32-18(12-24)21(22)33-19(28)11-8-14-6-9-15(26)10-7-14/h6-11,16-18,20-24,26-27,29H,2-5,12H2,1H3/t16-,17-,18+,20+,21+,22+,23+/m0/s1
• InChI Key: QNQHICGWQNOHBT-MOBOTMLCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₁₀
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.18389715 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 0.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.01%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.74%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.49%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.27%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.71%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.96%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.80%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.77%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.73%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	86.91%	92.50%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	86.84%	89.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.69%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.45%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.27%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.27%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.85%	95.50%

Plants that contains it

• Idesia polycarpa

Cross-Links

• PubChem: 162960852
• LOTUS: LTS0047276
• wikiData: Q105224611