[2-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[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] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 2338e6a9-a90e-4060-87bc-51ad49110651
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[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] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)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)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)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)O
• InChI: InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)60-19-11-21(49)28-23(12-19)61-37(17-4-6-18(47)7-5-17)38(32(28)54)66-43-40(35(57)31(53)26(15-46)64-43)67-41-36(58)33(55)29(51)24(13-44)62-41/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3
• InChI Key: BERMBHHIFVPPBN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₄₈O₂₄
• Molecular Weight: 948.80 g/mol
• Exact Mass: 948.25355239 g/mol
• Topological Polar Surface Area (TPSA): 380.00 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	99.76%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.51%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.43%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.27%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.37%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	94.24%	91.49%
CHEMBL3194	P02766	Transthyretin	94.23%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.20%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.52%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.21%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.87%	94.45%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.11%	95.64%
CHEMBL2581	P07339	Cathepsin D	89.94%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.73%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.70%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.88%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	88.73%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.32%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.80%	97.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.01%	95.78%
CHEMBL4208	P20618	Proteasome component C5	84.60%	90.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.37%	94.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.14%	97.28%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.05%	96.21%
CHEMBL242	Q92731	Estrogen receptor beta	83.00%	98.35%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.05%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.43%	97.36%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.09%	80.78%

Plants that contains it

• Allium tuberosum

Cross-Links

• PubChem: 73813180
• LOTUS: LTS0032761
• wikiData: Q104933418