[(2R,3S,4S,5S,6S)-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl (E)-3-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

Details

• Internal ID: 6a8728c0-e6b4-4740-a900-76277b209a01
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid 3-O-p-coumaroyl glycosides
• IUPAC Name: [(2R,3S,4S,5S,6S)-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl (E)-3-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(COC2OC3C(C(C(OC3OC4=C([O+]=C5C=C(C=C(C5=C4)OC6C(C(C(C(O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)C=CC8=CC=C(C=C8)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)C=CC(=O)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C([O+]=C5C=C(C=C(C5=C4)O[C@H]6[C@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)/C=C/C8=CC=C(C=C8)O[C@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37-,38-,39-,42+,44-,45-,46-,47+,48-,49+,50+,51+,53-,54+,55-,56-,57+,58-/m1/s1
• InChI Key: QPUCGPFRKWVURQ-SLWMWEMUSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₆₅O₃₁+
• Molecular Weight: 1258.10 g/mol
• Exact Mass: 1257.35098027 g/mol
• Topological Polar Surface Area (TPSA): 470.00 Ų
• XlogP: 0.00

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	99.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.54%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	98.08%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	98.07%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.05%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.42%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.60%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.31%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	93.05%	95.93%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.46%	99.15%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.81%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.65%	99.17%
CHEMBL4208	P20618	Proteasome component C5	89.77%	90.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.55%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.51%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.44%	94.00%
CHEMBL3194	P02766	Transthyretin	88.39%	90.71%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.79%	80.78%
CHEMBL2581	P07339	Cathepsin D	87.72%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.66%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.57%	94.45%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	87.16%	92.68%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.09%	94.33%
CHEMBL221	P23219	Cyclooxygenase-1	86.95%	90.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.94%	89.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.70%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	86.42%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	84.99%	94.73%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.93%	95.83%
CHEMBL5255	O00206	Toll-like receptor 4	84.77%	92.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.71%	97.28%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.12%	95.50%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.04%	85.31%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.16%	97.53%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 163195463
• LOTUS: LTS0148496
• wikiData: Q23462550