[(2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

Details

• Internal ID: 949a4767-6a1c-490e-80a3-70d624807c0d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
• SMILES (Canonical): CC(=O)OC1C(C(C(OC1OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)CO)O)O
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)CO)O)O
• InChI: InChI=1S/C29H32O18/c1-9(31)43-27-23(40)19(36)16(7-30)45-29(27)42-8-17-20(37)22(39)24(41)28(46-17)47-26-21(38)18-14(35)5-11(32)6-15(18)44-25(26)10-2-3-12(33)13(34)4-10/h2-6,16-17,19-20,22-24,27-30,32-37,39-41H,7-8H2,1H3/t16-,17-,19-,20+,22+,23+,24-,27-,28+,29-/m1/s1
• InChI Key: VNVDVLIGXKINBU-VCIQGIGISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₂O₁₈
• Molecular Weight: 668.60 g/mol
• Exact Mass: 668.15886417 g/mol
• Topological Polar Surface Area (TPSA): 292.00 Ų
• XlogP: -1.20

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	99.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.69%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.61%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.69%	96.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	94.21%	95.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.86%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	93.53%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	93.38%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.63%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.69%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.70%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.29%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.22%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.83%	95.56%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.01%	95.78%
CHEMBL3194	P02766	Transthyretin	82.85%	90.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.75%	94.80%
CHEMBL4208	P20618	Proteasome component C5	81.50%	90.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.72%	80.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.46%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.34%	85.14%

Plants that contains it

• Paronychia argentea

Cross-Links

• PubChem: 162910178
• LOTUS: LTS0210748
• wikiData: Q105289959