7-[3-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one

Details

• Internal ID: 938374c9-c06f-4459-bec7-fd723e704720
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 7-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one
• SMILES (Canonical): C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)(CO)O
• SMILES (Isomeric): C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)(CO)O
• InChI: InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(41-25-23(35)26(36,8-28)9-37-25)24(40-18)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2
• InChI Key: YSXNEFJASLJGTK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₈O₁₅
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.14282018 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: -0.70

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	99.85%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.17%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.97%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.10%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.78%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.33%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.68%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	94.51%	95.93%
CHEMBL2581	P07339	Cathepsin D	93.55%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.50%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.17%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.22%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.05%	97.28%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.79%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.73%	83.57%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	85.68%	96.69%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.23%	97.36%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	85.04%	80.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.85%	95.83%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.28%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.00%	90.71%
CHEMBL3194	P02766	Transthyretin	83.04%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	82.43%	94.73%
CHEMBL4530	P00488	Coagulation factor XIII	81.68%	96.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.20%	92.88%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.03%	95.78%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.88%	95.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.08%	92.94%

Plants that contains it

• Capsicum annuum
• Centaurea cyanus

Cross-Links

• PubChem: 14281859
• LOTUS: LTS0073464
• wikiData: Q105361154