[(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 61083845-4645-419c-b682-b910932be696
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-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)O)O)O)CO)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=C(OC5=C(C4=O)C(=C(C(=C5)O)OC)O)C6=CC(=C(C=C6)O)OC)O)O)O)CO)O)O)O
• InChI: InChI=1S/C39H42O21/c1-52-20-10-15(4-7-17(20)41)5-9-25(44)59-37-32(50)27(45)23(13-40)57-39(37)55-14-24-28(46)31(49)33(51)38(58-24)60-36-30(48)26-22(12-19(43)35(54-3)29(26)47)56-34(36)16-6-8-18(42)21(11-16)53-2/h4-12,23-24,27-28,31-33,37-43,45-47,49-51H,13-14H2,1-3H3/b9-5+/t23-,24-,27-,28-,31+,32+,33-,37-,38+,39-/m1/s1
• InChI Key: JPWBILVSQWPLAW-CRHVGVCVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₂O₂₁
• Molecular Weight: 846.70 g/mol
• Exact Mass: 846.22185834 g/mol
• Topological Polar Surface Area (TPSA): 320.00 Ų
• XlogP: 0.80

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	99.77%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.64%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.72%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.55%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.72%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.84%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.65%	94.45%
CHEMBL3194	P02766	Transthyretin	93.42%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.10%	99.17%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	90.75%	80.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.66%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.27%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.07%	95.64%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.64%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.28%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.24%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.96%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	87.05%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.14%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.56%	94.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.29%	92.62%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.01%	89.34%
CHEMBL4208	P20618	Proteasome component C5	80.75%	90.00%

Plants that contains it

• Spinacia oleracea

Cross-Links

• PubChem: 101714009
• LOTUS: LTS0087805
• wikiData: Q105133347