[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: eb3d5b1f-f1c4-46c7-99b5-46044e9e762f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)C=CC5=CC=C(C=C5)O)O)OC(=O)C=CC6=CC(=C(C=C6)O)OC
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)/C=C/C5=CC=C(C=C5)O)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC
• InChI: InChI=1S/C40H34O15/c1-20-36(53-31(46)16-7-22-5-14-27(44)29(17-22)50-2)35(49)39(54-32(47)15-6-21-3-10-24(41)11-4-21)40(51-20)55-38-34(48)33-28(45)18-26(43)19-30(33)52-37(38)23-8-12-25(42)13-9-23/h3-20,35-36,39-45,49H,1-2H3/b15-6+,16-7+/t20-,35+,36-,39+,40-/m0/s1
• InChI Key: HNMXYEVOIGDHSY-HPRZMYPSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₃₄O₁₅
• Molecular Weight: 754.70 g/mol
• Exact Mass: 754.18977037 g/mol
• Topological Polar Surface Area (TPSA): 228.00 Ų
• XlogP: 5.80

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	99.53%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.14%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.32%	86.33%
CHEMBL3194	P02766	Transthyretin	97.52%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	96.94%	95.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.69%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	93.57%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.06%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.28%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.93%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.02%	98.95%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	89.34%	80.78%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.97%	95.50%
CHEMBL242	Q92731	Estrogen receptor beta	87.19%	98.35%
CHEMBL4208	P20618	Proteasome component C5	86.64%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.01%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.58%	95.78%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.51%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.78%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.50%	95.89%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	84.37%	97.03%
CHEMBL3401	O75469	Pregnane X receptor	84.27%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.24%	94.45%
CHEMBL4530	P00488	Coagulation factor XIII	83.02%	96.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.77%	93.99%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	81.54%	97.31%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.36%	97.36%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.87%	92.94%

Plants that contains it

• Eriobotrya japonica

Cross-Links

• PubChem: 163188980
• LOTUS: LTS0235245
• wikiData: Q105030953