Rustoside

Details

• Internal ID: cb86ed25-3916-4161-b7b0-cd04bfdb5705
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• SMILES (Canonical): C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O
• SMILES (Isomeric): C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O
• InChI: InChI=1S/C26H28O15/c27-7-15-18(33)20(35)24(41-25-21(36)17(32)13(31)8-37-25)26(39-15)40-23-19(34)16-12(30)5-11(29)6-14(16)38-22(23)9-1-3-10(28)4-2-9/h1-6,13,15,17-18,20-21,24-33,35-36H,7-8H2
• InChI Key: RXAXTTGJEMODPY-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: -0.80

Synonyms

• CHEBI:176240
• FT-0775582
• 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

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	99.67%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.06%	89.00%
CHEMBL2581	P07339	Cathepsin D	96.46%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	95.62%	95.64%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.21%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	93.65%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.65%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.90%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.11%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.79%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.67%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.01%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.25%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.24%	95.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.14%	95.56%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.58%	95.83%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.19%	99.17%
CHEMBL1937	Q92769	Histone deacetylase 2	84.58%	94.75%
CHEMBL3194	P02766	Transthyretin	84.26%	90.71%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.70%	80.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.22%	90.71%
CHEMBL4208	P20618	Proteasome component C5	81.11%	90.00%

Plants that contains it

• Actinidia arguta
• Aesculus chinensis
• Aesculus hippocastanum
• Alangium chinense
• Alangium kurzii
• Melaleuca ericifolia
• Phaseolus vulgaris
• Pteridium esculentum
• Rhodiola rosea
• Spiranthes australis

Cross-Links

• PubChem: 74977996
• LOTUS: LTS0202860
• wikiData: Q105246893