7-[3-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one

Details

• Internal ID: 20e6ad15-58bf-44ed-9fa2-fd7dcd9bcbf2
• 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-dihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one
• SMILES (Canonical): C1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)OC5C(C(CO5)(CO)O)O)O)O
• SMILES (Isomeric): C1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)OC5C(C(CO5)(CO)O)O)O)O
• InChI: InChI=1S/C25H26O15/c26-7-25(35)8-37-24(22(25)34)40-21-17(31)14(30)6-36-23(21)38-10-4-13(29)16-15(5-10)39-20(19(33)18(16)32)9-1-2-11(27)12(28)3-9/h1-5,14,17,21-24,26-31,33-35H,6-8H2
• InChI Key: SSLZRFIZCSWJBF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₁₅
• Molecular Weight: 566.50 g/mol
• Exact Mass: 566.12717012 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: -0.80

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:

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%
CHEMBL1951	P21397	Monoamine oxidase A	99.31%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.40%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.32%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.55%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.62%	97.09%
CHEMBL2581	P07339	Cathepsin D	94.56%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.46%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.65%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.10%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.50%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.21%	97.28%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.18%	92.88%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.15%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.63%	90.71%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	87.33%	95.53%
CHEMBL226	P30542	Adenosine A1 receptor	87.15%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.12%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.60%	92.94%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.15%	94.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.95%	95.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.51%	95.78%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.04%	100.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.94%	94.42%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.20%	80.33%

Plants that contains it

• Hyssopus officinalis

Cross-Links

• PubChem: 75303119
• LOTUS: LTS0230699
• wikiData: Q105259760