[2-[3,5-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-6-methyloxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 4401132d-e91e-4121-b6a0-950a32b1de94
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-6-methyloxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)OC(=O)C=CC5=CC=C(C=C5)O)OC(=O)C=CC6=CC=C(C=C6)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)OC(=O)C=CC5=CC=C(C=C5)O)OC(=O)C=CC6=CC=C(C=C6)O)O
• InChI: InChI=1S/C39H32O14/c1-20-33(46)37(52-30(44)16-6-21-2-10-24(40)11-3-21)38(53-31(45)17-7-22-4-12-25(41)13-5-22)39(49-20)50-27-18-28(43)32-29(19-27)51-36(35(48)34(32)47)23-8-14-26(42)15-9-23/h2-20,33,37-43,46,48H,1H3
• InChI Key: MCRKSHUHZRIUDW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₃₂O₁₄
• Molecular Weight: 724.70 g/mol
• Exact Mass: 724.17920569 g/mol
• Topological Polar Surface Area (TPSA): 219.00 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
CHEMBL1951	P21397	Monoamine oxidase A	99.81%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.61%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.02%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.49%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.02%	98.95%
CHEMBL3194	P02766	Transthyretin	95.30%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	95.28%	95.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.35%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.93%	94.73%
CHEMBL242	Q92731	Estrogen receptor beta	90.66%	98.35%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.47%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.67%	95.78%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.03%	91.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.99%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.96%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.79%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.49%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.81%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.74%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.32%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.82%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.08%	94.80%
CHEMBL4208	P20618	Proteasome component C5	82.81%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.77%	99.23%
CHEMBL3959	P16083	Quinone reductase 2	81.67%	89.49%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.59%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.00%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.61%	95.89%

Plants that contains it

• Tetrapanax papyrifer

Cross-Links

• PubChem: 73027643
• LOTUS: LTS0151634
• wikiData: Q105161391