[5-[4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: b3327159-6362-49de-9f30-3919f98614c0
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [5-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OCC2(COC(C2O)OC3C(C(C(OC3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C=CC(=O)OCC2(COC(C2O)OC3C(C(C(OC3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O
• InChI: InChI=1S/C36H36O17/c1-47-25-10-17(2-8-21(25)39)3-9-28(42)48-15-36(46)16-49-35(33(36)45)53-32-31(44)30(43)27(14-37)52-34(32)50-20-11-22(40)29-23(41)13-24(51-26(29)12-20)18-4-6-19(38)7-5-18/h2-13,27,30-35,37-40,43-46H,14-16H2,1H3
• InChI Key: CNNDXKQLSAQYHQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₆O₁₇
• Molecular Weight: 740.70 g/mol
• Exact Mass: 740.19524968 g/mol
• Topological Polar Surface Area (TPSA): 261.00 Ų
• XlogP: 1.40

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	99.88%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.73%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.13%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.63%	94.45%
CHEMBL3194	P02766	Transthyretin	95.08%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.05%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.79%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.96%	96.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	93.41%	97.28%
CHEMBL1951	P21397	Monoamine oxidase A	93.40%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.68%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.31%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.05%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.36%	98.95%
CHEMBL242	Q92731	Estrogen receptor beta	88.09%	98.35%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.26%	99.15%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.55%	94.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.37%	95.78%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.20%	92.94%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.79%	86.92%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	84.60%	97.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.35%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.34%	97.36%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.06%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.48%	99.17%
CHEMBL4208	P20618	Proteasome component C5	82.36%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.34%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.93%	96.21%
CHEMBL340	P08684	Cytochrome P450 3A4	80.86%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	80.29%	92.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.23%	91.71%

Plants that contains it

• Apium graveolens

Cross-Links

• PubChem: 75033340
• LOTUS: LTS0220752
• wikiData: Q104966018