[(2R,3S,4S,5R,6S)-4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl acetate

Details

• Internal ID: 36e14837-8af6-48e6-9ed7-48906b3390df
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)OC(=O)C)O
• SMILES (Isomeric): CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)OC(=O)C)O
• InChI: InChI=1S/C25H24O14/c1-9(26)35-8-17-19(32)23(36-10(2)27)21(34)25(38-17)39-24-20(33)18-15(31)6-12(28)7-16(18)37-22(24)11-3-4-13(29)14(30)5-11/h3-7,17,19,21,23,25,28-32,34H,8H2,1-2H3/t17-,19+,21-,23+,25+/m1/s1
• InChI Key: BLCDUEDQDVPFKV-WWQYCSPSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₄O₁₄
• Molecular Weight: 548.40 g/mol
• Exact Mass: 548.11660544 g/mol
• Topological Polar Surface Area (TPSA): 219.00 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	99.42%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.38%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.63%	89.00%
CHEMBL2581	P07339	Cathepsin D	97.42%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	94.82%	95.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.59%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	93.66%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.31%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.99%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.45%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.42%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.30%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.32%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.52%	95.56%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.08%	95.78%
CHEMBL3194	P02766	Transthyretin	82.75%	90.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.72%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.59%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.04%	93.65%

Plants that contains it

• Tagetes elliptica

Cross-Links

• PubChem: 100927067
• LOTUS: LTS0227754
• wikiData: Q104937884