[2-[[6-[5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 7a56bed1-c46f-4ca8-9a41-a479fbda486e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [2-[[6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-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(OC2OCC3C(C(C(C(O3)OC4=C(OC5=C(C4=O)C(=C(C(=C5)O)OC)O)C6=CC(=C(C=C6)O)OC)OC7C(C(CO7)(CO)O)O)O)O)CO)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2OCC3C(C(C(C(O3)OC4=C(OC5=C(C4=O)C(=C(C(=C5)O)OC)O)C6=CC(=C(C=C6)O)OC)OC7C(C(CO7)(CO)O)O)O)O)CO)O)O)O
• InChI: InChI=1S/C44H50O25/c1-59-22-10-17(4-7-19(22)47)5-9-27(50)67-38-33(55)29(51)25(13-45)65-41(38)62-14-26-30(52)34(56)39(69-43-40(57)44(58,15-46)16-63-43)42(66-26)68-37-32(54)28-24(12-21(49)36(61-3)31(28)53)64-35(37)18-6-8-20(48)23(11-18)60-2/h4-12,25-26,29-30,33-34,38-43,45-49,51-53,55-58H,13-16H2,1-3H3
• InChI Key: OWEXXLIDPNHERV-UHFFFAOYSA-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): 378.00 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	99.91%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.25%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.96%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.90%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.20%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.86%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.30%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.73%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.14%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.64%	94.33%
CHEMBL4302	P08183	P-glycoprotein 1	89.72%	92.98%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.29%	86.92%
CHEMBL2581	P07339	Cathepsin D	88.19%	98.95%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.71%	80.78%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.98%	99.15%
CHEMBL3194	P02766	Transthyretin	85.86%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.80%	99.17%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.80%	97.28%
CHEMBL4208	P20618	Proteasome component C5	84.45%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.35%	92.94%
CHEMBL226	P30542	Adenosine A1 receptor	84.30%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.76%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.36%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.71%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.67%	95.83%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.95%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	80.49%	94.73%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.43%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	80.03%	91.19%

Plants that contains it

• Spinacia oleracea

Cross-Links

• PubChem: 162907592
• LOTUS: LTS0074130
• wikiData: Q105201965