[(2S,3R,4S,5S,6R)-2-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Details

• Internal ID: f741be85-475d-47d1-83a6-7b535ab9dec6
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-2-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=C(C4=O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C7=CC=C(C=C7)O)O)CO)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=C(C4=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C7=CC=C(C=C7)O)O)CO)O)O
• InChI: InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)62-19-11-20(49)28-21(12-19)63-38(17-4-6-18(48)7-5-17)39(33(28)55)68-44-41(36(58)32(54)26(15-47)66-44)69-42-37(59)34(56)30(52)24(13-45)64-42/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,40-,41-,42+,43-,44+/m1/s1
• InChI Key: HIEQDTNVQYDQKV-NLNDJUBDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₀O₂₅
• Molecular Weight: 978.90 g/mol
• Exact Mass: 978.26411708 g/mol
• Topological Polar Surface Area (TPSA): 389.00 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	99.68%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.65%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.31%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.18%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.03%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.26%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.75%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.21%	98.95%
CHEMBL3194	P02766	Transthyretin	93.05%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.04%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	93.04%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	91.86%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.41%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.21%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.81%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.72%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	86.67%	91.49%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.76%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.82%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.47%	99.15%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.04%	97.28%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.58%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.68%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.96%	97.36%

Plants that contains it

• Brassica napus

Cross-Links

• PubChem: 163188977
• LOTUS: LTS0268424
• wikiData: Q105028808