[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: e5de3883-b1f9-42d3-9e01-975a3295bb64
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC(=O)OC1C(C(C(OC1OC2(C(C(C(O2)COC(=O)C=CC3=CC=C(C=C3)O)O)OC(=O)C=CC4=CC=C(C=C4)O)COC(=O)C=CC5=CC=C(C=C5)O)COC(=O)C=CC6=CC(=C(C=C6)O)OC)O)O
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=C(C=C3)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)COC(=O)/C=C/C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)O
• InChI: InChI=1S/C51H50O21/c1-29(52)68-48-47(63)45(61)39(26-65-42(58)23-13-33-9-20-37(56)38(25-33)64-2)69-50(48)72-51(28-67-43(59)22-11-31-5-16-35(54)17-6-31)49(70-44(60)24-12-32-7-18-36(55)19-8-32)46(62)40(71-51)27-66-41(57)21-10-30-3-14-34(53)15-4-30/h3-25,39-40,45-50,53-56,61-63H,26-28H2,1-2H3/b21-10+,22-11+,23-13+,24-12+/t39-,40-,45-,46-,47+,48-,49+,50-,51+/m1/s1
• InChI Key: RNXDQKHOEWIRNH-MNQPQWAHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₅₀O₂₁
• Molecular Weight: 998.90 g/mol
• Exact Mass: 998.28445860 g/mol
• Topological Polar Surface Area (TPSA): 310.00 Ų
• XlogP: 4.20

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	99.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.63%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.23%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.34%	96.00%
CHEMBL3194	P02766	Transthyretin	94.55%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.85%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.03%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.78%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.57%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	90.97%	94.73%
CHEMBL4208	P20618	Proteasome component C5	89.29%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.52%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.12%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.50%	89.62%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	87.21%	97.03%
CHEMBL340	P08684	Cytochrome P450 3A4	85.70%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.74%	95.89%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.72%	85.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.69%	97.36%
CHEMBL5255	O00206	Toll-like receptor 4	83.03%	92.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.73%	97.21%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	81.27%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.23%	82.50%
CHEMBL2581	P07339	Cathepsin D	80.89%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	80.55%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.40%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.23%	99.15%

Plants that contains it

• Persicaria pensylvanica
• Reynoutria sachalinensis

Cross-Links

• PubChem: 10351009
• LOTUS: LTS0211490
• wikiData: Q105241890