[(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

Details

• Internal ID: c8926303-7482-4416-8f5d-9e5a9096deae
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)OC(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC)CO)O)O)O
• SMILES (Isomeric): CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)/C=C/C3=CC(=C(C(=C3)OC)OC)OC)CO)O)O)O
• InChI: InChI=1S/C26H36O16/c1-12(29)38-10-17-19(31)21(33)22(34)25(39-17)42-26(11-28)24(20(32)16(9-27)41-26)40-18(30)6-5-13-7-14(35-2)23(37-4)15(8-13)36-3/h5-8,16-17,19-22,24-25,27-28,31-34H,9-11H2,1-4H3/b6-5+/t16-,17-,19-,20-,21+,22-,24+,25-,26+/m1/s1
• InChI Key: AQHOVWARMAUWCZ-HPYZQLMASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₁₆
• Molecular Weight: 604.60 g/mol
• Exact Mass: 604.20033506 g/mol
• Topological Polar Surface Area (TPSA): 229.00 Ų
• XlogP: -1.80

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.93%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.04%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.28%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.17%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.56%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.29%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.36%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.83%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.92%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	85.84%	83.82%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.65%	95.83%
CHEMBL340	P08684	Cytochrome P450 3A4	84.76%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.35%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.91%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.45%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.91%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.80%	94.80%
CHEMBL5255	O00206	Toll-like receptor 4	80.48%	92.50%

Plants that contains it

• Polygala karensium

Cross-Links

• PubChem: 11250430
• LOTUS: LTS0120909
• wikiData: Q104916848