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

Details

• Internal ID: 82eff7d3-ebab-438c-af28-ccda019b1d45
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-4-acetyloxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC(=O)OC1C(OC(C1OC(=O)C=CC2=CC(=C(C=C2)O)OC)(CO)OC3C(C(C(C(O3)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)O)CO
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@H](O[C@@]([C@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)OC)(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O)O)CO
• InChI: InChI=1S/C34H40O18/c1-17(37)48-31-24(14-35)51-34(16-36,32(31)50-27(41)11-7-19-5-9-21(39)23(13-19)46-3)52-33-30(44)29(43)28(42)25(49-33)15-47-26(40)10-6-18-4-8-20(38)22(12-18)45-2/h4-13,24-25,28-33,35-36,38-39,42-44H,14-16H2,1-3H3/b10-6+,11-7+/t24-,25+,28-,29+,30-,31-,32+,33-,34+/m1/s1
• InChI Key: WVBWCBBIQISCMC-MMUZTPQKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₀O₁₈
• Molecular Weight: 736.70 g/mol
• Exact Mass: 736.22146442 g/mol
• Topological Polar Surface Area (TPSA): 267.00 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	99.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.83%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.68%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.91%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.33%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	95.35%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.01%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.53%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	92.09%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.02%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.22%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.06%	99.17%
CHEMBL4208	P20618	Proteasome component C5	86.34%	90.00%
CHEMBL3194	P02766	Transthyretin	86.03%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.07%	97.36%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.96%	92.62%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.67%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.65%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.47%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	80.79%	92.50%

Plants that contains it

• Lilium speciosum

Cross-Links

• PubChem: 163193575
• LOTUS: LTS0070163
• wikiData: Q105313443