[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

Details

• Internal ID: 38cff668-c224-497e-a0c8-5b9d77c3cb02
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)OC)O)O)OC5C(C(CO5)(CO)O)O)O)O
• SMILES (Isomeric): CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)OC)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O
• InChI: InChI=1S/C29H32O16/c1-12(31)40-9-21-23(35)24(36)25(45-28-26(37)29(38,10-30)11-41-28)27(44-21)42-14-6-16(33)22-17(34)8-19(43-20(22)7-14)13-3-4-18(39-2)15(32)5-13/h3-8,21,23-28,30,32-33,35-38H,9-11H2,1-2H3/t21-,23-,24+,25-,26+,27-,28+,29-/m1/s1
• InChI Key: FGALOZIRMNCSRZ-MIKDDSNXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₂O₁₆
• Molecular Weight: 636.60 g/mol
• Exact Mass: 636.16903493 g/mol
• Topological Polar Surface Area (TPSA): 240.00 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	99.37%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	98.15%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.84%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.71%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	95.46%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.01%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.55%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.54%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.13%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.55%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.22%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.33%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.59%	97.28%
CHEMBL340	P08684	Cytochrome P450 3A4	87.62%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.05%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.69%	99.23%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.23%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.86%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.66%	95.78%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.45%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	84.30%	94.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.04%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.91%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.90%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.71%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.05%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.86%	97.21%
CHEMBL226	P30542	Adenosine A1 receptor	80.74%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	80.55%	92.50%

Plants that contains it

• Paullinia pinnata

Cross-Links

• PubChem: 10627850
• LOTUS: LTS0028133
• wikiData: Q104994776