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

Details

• Internal ID: d056cb09-d47c-431c-b8f3-30fd9d4eee19
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(2R,3S,4R,5S)-5-[(2S,3R,4S,5S,6S)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)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)OC)CO)O)O)OC(=O)C
• 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)OC)CO)O)O)OC(=O)C
• InChI: InChI=1S/C36H42O19/c1-18(38)49-16-27-33(51-19(2)39)31(45)32(46)35(52-27)55-36(17-37)34(53-29(43)12-8-21-6-10-23(41)25(14-21)48-4)30(44)26(54-36)15-50-28(42)11-7-20-5-9-22(40)24(13-20)47-3/h5-14,26-27,30-35,37,40-41,44-46H,15-17H2,1-4H3/b11-7+,12-8+/t26-,27+,30+,31+,32-,33-,34-,35+,36+/m1/s1
• InChI Key: ZRDGSDOGCXGCQI-HAZXQPFQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₂O₁₉
• Molecular Weight: 778.70 g/mol
• Exact Mass: 778.23202911 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: 0.20

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	99.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.07%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.30%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	95.84%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.91%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.39%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.29%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	92.79%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.66%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.75%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.63%	95.50%
CHEMBL3194	P02766	Transthyretin	88.43%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.46%	99.17%
CHEMBL4208	P20618	Proteasome component C5	86.45%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.35%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.03%	92.62%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.91%	89.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.27%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.00%	91.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.05%	96.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.68%	96.90%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.63%	86.92%

Plants that contains it

• Smilax china

Cross-Links

• PubChem: 162888852
• LOTUS: LTS0076478
• wikiData: Q105381892