[6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Details

• Internal ID: 77462085-283f-424e-bf94-4c17ced86a18
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O
• InChI: InChI=1S/C28H24O15/c29-12-3-1-10(2-4-12)25-26(22(36)19-14(31)7-13(30)8-17(19)41-25)43-28-24(38)23(37)21(35)18(42-28)9-40-27(39)11-5-15(32)20(34)16(33)6-11/h1-8,18,21,23-24,28-35,37-38H,9H2
• InChI Key: STMNAPXMGWBZSF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₄O₁₅
• Molecular Weight: 600.50 g/mol
• Exact Mass: 600.11152005 g/mol
• Topological Polar Surface Area (TPSA): 253.00 Ų
• XlogP: 1.30

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
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	99.52%	95.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.40%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.58%	89.00%
CHEMBL3194	P02766	Transthyretin	95.62%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.07%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.87%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	92.63%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.44%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.36%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.97%	95.17%
CHEMBL3401	O75469	Pregnane X receptor	90.83%	94.73%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.64%	95.78%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.02%	83.00%
CHEMBL220	P22303	Acetylcholinesterase	87.32%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.91%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.25%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.74%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.95%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.12%	97.09%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.60%	94.42%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.58%	80.33%
CHEMBL5255	O00206	Toll-like receptor 4	81.08%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.04%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.73%	99.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.25%	94.33%

Plants that contains it

• Eugenia hyemalis
• Pemphis acidula
• Persicaria hydropiper
• Quercus ilex
• Quercus laurifolia
• Sclerocarya birrea
• Tellima grandiflora

Cross-Links

• PubChem: 14055725
• LOTUS: LTS0103033
• wikiData: Q105260406