[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2R,4S,6R,10S)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 69a991d3-6e6c-4e5e-acbb-58a633adba9a
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2R,4S,6R,10S)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC12C(O1)CC3(C2C(OC=C3)OC4C(C(C(C(O4)CO)O)O)OC(=O)C=CC5=CC=C(C=C5)O)O
• SMILES (Isomeric): C[C@@]12[C@@H](O1)C[C@@]3([C@@H]2[C@@H](OC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)/C=C\C5=CC=C(C=C5)O)O
• InChI: InChI=1S/C24H28O11/c1-23-15(35-23)10-24(30)8-9-31-22(20(23)24)34-21-19(18(29)17(28)14(11-25)32-21)33-16(27)7-4-12-2-5-13(26)6-3-12/h2-9,14-15,17-22,25-26,28-30H,10-11H2,1H3/b7-4-/t14-,15+,17-,18+,19-,20-,21+,22+,23+,24+/m1/s1
• InChI Key: DUSNEDXMOOGSOE-CMSDINTISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₈O₁₁
• Molecular Weight: 492.50 g/mol
• Exact Mass: 492.16316171 g/mol
• Topological Polar Surface Area (TPSA): 168.00 Ų
• XlogP: 0.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.01%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.96%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.27%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.91%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.75%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.21%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.84%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.66%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	87.74%	95.93%
CHEMBL4208	P20618	Proteasome component C5	86.80%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	86.18%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	85.92%	97.79%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.87%	97.28%
CHEMBL206	P03372	Estrogen receptor alpha	85.29%	97.64%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.92%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.51%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.98%	99.17%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.87%	89.67%
CHEMBL221	P23219	Cyclooxygenase-1	83.29%	90.17%
CHEMBL1951	P21397	Monoamine oxidase A	82.64%	91.49%
CHEMBL5255	O00206	Toll-like receptor 4	81.56%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.51%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.33%	95.89%

Plants that contains it

• Ajuga decumbens

Cross-Links

• PubChem: 162982065
• LOTUS: LTS0130495
• wikiData: Q104989399