[(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 61ae0803-773d-4372-a4d0-a6a6a22b1790
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
• IUPAC Name: [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)OC)O)OC(=O)C=CC4=CC=C(C=C4)O)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)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)/C=C/C4=CC=C(C=C4)O)CO)O)O)O
• InChI: InChI=1S/C33H38O17/c1-17(35)45-14-23-27(40)29(42)30(43)32(47-23)50-33(16-34)31(48-26(39)12-6-18-3-8-20(36)9-4-18)28(41)24(49-33)15-46-25(38)11-7-19-5-10-21(37)22(13-19)44-2/h3-13,23-24,27-32,34,36-37,40-43H,14-16H2,1-2H3/b11-7+,12-6+/t23-,24-,27-,28-,29+,30-,31+,32-,33+/m1/s1
• InChI Key: WORYROBPYQCALN-OLFHVEFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₈O₁₇
• Molecular Weight: 706.60 g/mol
• Exact Mass: 706.21089974 g/mol
• Topological Polar Surface Area (TPSA): 257.00 Ų
• XlogP: -0.40

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	99.68%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.06%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.76%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.07%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.21%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.00%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.35%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.89%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.35%	99.17%
CHEMBL3194	P02766	Transthyretin	91.34%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.66%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.02%	89.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.56%	95.50%
CHEMBL1951	P21397	Monoamine oxidase A	88.74%	91.49%
CHEMBL340	P08684	Cytochrome P450 3A4	84.49%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.46%	97.21%
CHEMBL2535	P11166	Glucose transporter	83.49%	98.75%
CHEMBL4208	P20618	Proteasome component C5	83.11%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.90%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.80%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.44%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.83%	96.95%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.04%	89.67%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.23%	97.36%

Plants that contains it

• Canna indica

Cross-Links

• PubChem: 21579252
• LOTUS: LTS0094296
• wikiData: Q105309658