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

Details

• Internal ID: 3ff1e3e7-0f2d-447c-8318-6360c85bf88f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2R,3R,4R,5R,6R)-6-[(2S,3R,4S,5S,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)OC6C(C(C(C(O6)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O[C@@H]6[C@@H]([C@@H]([C@H]([C@H](O6)COC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O)O
• InChI: InChI=1S/C42H46O22/c1-16-28(48)38(63-41-35(55)33(53)30(50)25(62-41)15-57-26(47)11-4-17-2-7-19(44)8-3-17)36(56)42(58-16)59-21-12-22(46)27-23(13-21)60-37(18-5-9-20(45)10-6-18)39(31(27)51)64-40-34(54)32(52)29(49)24(14-43)61-40/h2-13,16,24-25,28-30,32-36,38,40-46,48-50,52-56H,14-15H2,1H3/b11-4+/t16-,24+,25+,28-,29+,30-,32+,33+,34+,35+,36+,38-,40-,41+,42-/m0/s1
• InChI Key: CYMIHPZMEGGNPY-MHKGBKOBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₆O₂₂
• Molecular Weight: 902.80 g/mol
• Exact Mass: 902.24807309 g/mol
• Topological Polar Surface Area (TPSA): 351.00 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	99.57%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.53%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.92%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.85%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.65%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	94.35%	95.64%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.70%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.44%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.99%	94.73%
CHEMBL3194	P02766	Transthyretin	90.94%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.86%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.76%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.32%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.12%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.24%	94.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.37%	95.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.14%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.19%	99.15%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.45%	94.80%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.26%	95.89%
CHEMBL242	Q92731	Estrogen receptor beta	81.82%	98.35%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.45%	91.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.33%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.10%	90.71%
CHEMBL4208	P20618	Proteasome component C5	80.80%	90.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.31%	95.83%

Plants that contains it

• Aconitum napellus

Cross-Links

• PubChem: 163185028
• LOTUS: LTS0083723
• wikiData: Q104972413