[4,5-Diacetyloxy-6-[[4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate

Details

• Internal ID: 727d61a9-b094-47ec-877c-10c6c732c9fc
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [4,5-diacetyloxy-6-[[4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)OC(=O)C)O)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)OC(=O)C)O)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C35H38O20/c1-12-28(49-13(2)36)32(51-15(4)38)33(52-16(5)39)35(48-12)47-11-23-25(44)30(50-14(3)37)27(46)34(54-23)55-31-26(45)24-21(43)9-18(40)10-22(24)53-29(31)17-6-7-19(41)20(42)8-17/h6-10,12,23,25,27-28,30,32-35,40-44,46H,11H2,1-5H3
• InChI Key: YYJHXDJUYFZIJA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₈O₂₀
• Molecular Weight: 778.70 g/mol
• Exact Mass: 778.19564360 g/mol
• Topological Polar Surface Area (TPSA): 290.00 Ų
• XlogP: 1.00

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	99.69%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.32%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.26%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	97.35%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.17%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.06%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	93.69%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	93.18%	95.64%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.62%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.58%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.05%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.22%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.32%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.13%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.59%	94.80%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.25%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.15%	99.23%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.25%	95.78%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.64%	81.11%
CHEMBL3194	P02766	Transthyretin	81.37%	90.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.90%	93.65%
CHEMBL4208	P20618	Proteasome component C5	80.12%	90.00%

Plants that contains it

• Schenkia spicata

Cross-Links

• PubChem: 162986209
• LOTUS: LTS0263884
• wikiData: Q105368669