[5-[4,5-Dihydroxy-2-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate

Details

• Internal ID: 63995660-ffec-4b6c-a316-2fcb8bd887db
• 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-oxo-2,3-dihydrochromen-7-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate
• SMILES (Canonical): C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(COC(=O)C=CC5=CC=CC=C5)O)O)C6=CC=C(C=C6)O
• SMILES (Isomeric): C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(COC(=O)C=CC5=CC=CC=C5)O)O)C6=CC=C(C=C6)O
• InChI: InChI=1S/C35H36O15/c36-15-26-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-27(40)11-6-18-4-2-1-3-5-18)33(49-26)47-21-12-22(38)28-23(39)14-24(48-25(28)13-21)19-7-9-20(37)10-8-19/h1-13,24,26,29-34,36-38,41-44H,14-17H2
• InChI Key: GLMRNUWOZODTRQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₆O₁₅
• Molecular Weight: 696.60 g/mol
• Exact Mass: 696.20542044 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: 1.50

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%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.56%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.76%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.40%	89.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	96.12%	94.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.54%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.93%	94.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.73%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.72%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.86%	96.00%
CHEMBL2581	P07339	Cathepsin D	90.59%	98.95%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	88.59%	89.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.99%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	87.49%	95.93%
CHEMBL4208	P20618	Proteasome component C5	87.12%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.79%	91.07%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	85.05%	89.44%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.60%	94.08%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.52%	91.71%
CHEMBL3194	P02766	Transthyretin	82.22%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.86%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.48%	95.89%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.03%	97.53%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.94%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	80.32%	94.73%

Plants that contains it

• Viscum articulatum

Cross-Links

• PubChem: 75183123
• LOTUS: LTS0072464
• wikiData: Q105011079