[(2R,3S,4S,5R,6S)-6-[4-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Details

• Internal ID: 44f0565c-6c1b-4bb1-b348-0585752833a8
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[4-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O
• InChI: InChI=1S/C38H40O20/c1-51-21-9-15(10-22(52-2)27(21)43)3-8-25(42)53-14-24-29(45)32(48)33(49)37(57-24)54-18-6-4-16(5-7-18)35-36(30(46)26-19(41)11-17(40)12-20(26)55-35)58-38-34(50)31(47)28(44)23(13-39)56-38/h3-12,23-24,28-29,31-34,37-41,43-45,47-50H,13-14H2,1-2H3/b8-3+/t23-,24-,28-,29-,31+,32+,33-,34-,37-,38+/m1/s1
• InChI Key: JJCBHWCCKRCSAM-MEAXGTOMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₀O₂₀
• Molecular Weight: 816.70 g/mol
• Exact Mass: 816.21129366 g/mol
• Topological Polar Surface Area (TPSA): 310.00 Ų
• XlogP: 0.60

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	99.65%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.72%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.77%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.63%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.46%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.48%	99.17%
CHEMBL3194	P02766	Transthyretin	93.94%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.73%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.43%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.20%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.53%	97.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.82%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	90.74%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.83%	86.92%
CHEMBL220	P22303	Acetylcholinesterase	85.99%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.99%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.02%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.08%	94.45%
CHEMBL4208	P20618	Proteasome component C5	83.57%	90.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.48%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.08%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.75%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.04%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.32%	99.23%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.26%	95.78%

Plants that contains it

• Brassica napus

Cross-Links

• PubChem: 163188206
• LOTUS: LTS0224086
• wikiData: Q105129540