[3,4,5-Trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate

Details

• Internal ID: ed2aca14-83f9-4553-949e-3c900bdb6ded
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=CC=C(C=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C(=C5)OC)O)OC)O)O)O)O
• SMILES (Isomeric): COC1=CC=C(C=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C(=C5)OC)O)OC)O)O)O)O
• InChI: InChI=1S/C33H32O14/c1-41-18-7-4-16(5-8-18)6-9-27(36)44-15-26-30(38)31(39)32(40)33(47-26)45-19-12-20(34)28-21(35)14-22(46-23(28)13-19)17-10-24(42-2)29(37)25(11-17)43-3/h4-14,26,30-34,37-40H,15H2,1-3H3
• InChI Key: VTNUTOODDKOWQP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₂O₁₄
• Molecular Weight: 652.60 g/mol
• Exact Mass: 652.17920569 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: 2.90

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	99.65%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.41%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.39%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.07%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	97.05%	91.49%
CHEMBL3194	P02766	Transthyretin	95.64%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.32%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.23%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.65%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.80%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.71%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.57%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.49%	99.15%
CHEMBL2581	P07339	Cathepsin D	89.42%	98.95%
CHEMBL4208	P20618	Proteasome component C5	88.56%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	86.58%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.46%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.14%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.76%	86.92%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.65%	92.62%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.65%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.95%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.33%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.04%	85.31%

Plants that contains it

• Saccharum officinarum

Cross-Links

• PubChem: 73299661
• LOTUS: LTS0067595
• wikiData: Q105292893