[(2R,3S,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S)-5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate

Details

• Internal ID: f9e32c4b-2162-440a-826d-66e51c337ac5
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2R,3S,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S)-5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C40H46O20/c1-17-33(52-18(2)41)35(54-20(4)43)37(56-22(6)45)39(51-17)50-16-31-34(53-19(3)42)36(55-21(5)44)38(57-23(7)46)40(60-31)58-26-13-27(47)32-28(48)15-29(59-30(32)14-26)24-9-11-25(49-8)12-10-24/h9-14,17,29,31,33-40,47H,15-16H2,1-8H3/t17-,29+,31-,33+,34+,35-,36-,37+,38+,39-,40-/m1/s1
• InChI Key: CSAROSKQFRHMSZ-ZSSMKHLUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₆O₂₀
• Molecular Weight: 846.80 g/mol
• Exact Mass: 846.25824385 g/mol
• Topological Polar Surface Area (TPSA): 251.00 Ų
• XlogP: 2.70

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	99.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.29%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.95%	85.14%
CHEMBL4208	P20618	Proteasome component C5	95.80%	90.00%
CHEMBL2581	P07339	Cathepsin D	94.94%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.86%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.55%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.50%	94.80%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.48%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.89%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.75%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.74%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.22%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.61%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.76%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	86.63%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	86.40%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.50%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.26%	86.92%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.08%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.12%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	82.80%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.78%	92.62%

Plants that contains it

• Mentha spicata

Cross-Links

• PubChem: 162843507
• LOTUS: LTS0101298
• wikiData: Q104415350