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

Details

• Internal ID: 2d7d0770-d416-4a3f-a8b7-bbd6677c7a8d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid 3p-O-p-coumaroyl glycosides
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[5-[5,7-dihydroxy-4-oxo-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-2-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-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=C(C=CC(=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)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=C(C=CC(=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[C@@H]7[C@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)O
• InChI: InChI=1S/C44H50O26/c1-61-22-7-15(8-23(62-2)29(22)50)3-6-27(49)63-14-26-32(53)36(57)38(59)43(69-26)66-20-9-16(4-5-19(20)65-42-37(58)34(55)30(51)24(12-45)67-42)40-41(33(54)28-18(48)10-17(47)11-21(28)64-40)70-44-39(60)35(56)31(52)25(13-46)68-44/h3-11,24-26,30-32,34-39,42-48,50-53,55-60H,12-14H2,1-2H3/b6-3+/t24-,25-,26-,30+,31-,32+,34+,35-,36+,37+,38-,39+,42+,43-,44+/m1/s1
• InChI Key: HYKYULCYPDZJEV-VZIAKPPLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₀O₂₆
• Molecular Weight: 994.80 g/mol
• Exact Mass: 994.25903170 g/mol
• Topological Polar Surface Area (TPSA): 410.00 Ų
• XlogP: -1.60

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	98.77%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.76%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.84%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.19%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.66%	96.00%
CHEMBL3194	P02766	Transthyretin	95.25%	90.71%
CHEMBL2581	P07339	Cathepsin D	94.12%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.49%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.77%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.32%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.73%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	91.30%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.11%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	90.87%	91.49%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.85%	95.64%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	88.29%	98.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.69%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	84.55%	94.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.86%	94.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.30%	95.78%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.45%	97.33%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.25%	95.53%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.06%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163190962
• LOTUS: LTS0210330
• wikiData: Q105035366