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

Details

• Internal ID: 7aa65e7f-2d77-4012-a2a1-09c3dd7e48f5
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid 3-O-p-coumaroyl glycosides
• IUPAC Name: [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC(=O)C=CC6=CC=C(C=C6)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC(=O)C=CC6=CC=C(C=C6)O)O)O)O
• InChI: InChI=1S/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-33(47)35(49)38(53-31(46)16-6-21-3-11-24(41)12-4-21)39(52-29)54-37-34(48)32-27(44)17-26(43)18-28(32)51-36(37)22-7-13-25(42)14-8-22/h1-18,29,33,35,38-44,47,49H,19H2
• InChI Key: YXXQUJGFZPLXJV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₃₂O₁₅
• Molecular Weight: 740.70 g/mol
• Exact Mass: 740.17412031 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 4.80

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3729	P22748	Carbonic anhydrase IV	344.2 nM	Ki	via Super-PRED
CHEMBL2326	P43166	Carbonic anhydrase VII	4.7 nM	Ki	via Super-PRED
CHEMBL3242	O43570	Carbonic anhydrase XII	408.9 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.36%	91.11%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	98.79%	95.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.47%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	97.70%	91.49%
CHEMBL3194	P02766	Transthyretin	96.88%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.92%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.69%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.17%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.01%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.58%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.61%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.32%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.06%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.27%	97.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.25%	96.12%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.84%	95.78%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	84.75%	97.03%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.00%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.83%	99.15%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.82%	80.78%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.84%	86.92%
CHEMBL4208	P20618	Proteasome component C5	81.71%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.63%	94.00%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	80.42%	88.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.41%	95.89%
CHEMBL242	Q92731	Estrogen receptor beta	80.02%	98.35%

Plants that contains it

• Melastoma malabathricum
• Quercus dentata
• Quercus ilex
• Quercus laurifolia
• Quercus robur
• Quercus suber

Cross-Links

• PubChem: 74978032
• LOTUS: LTS0053908
• wikiData: Q105368283