[(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2R,3R,4R,5S,6S)-3,5-diacetyloxy-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate

Details

• Internal ID: 26a2f5e8-5b43-425b-8f4a-abbeace4a4bd
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2R,3R,4R,5S,6S)-3,5-diacetyloxy-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCC3C(C(C(C(O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O)O)C)OC(=O)C)O)OC(=O)C)OC(=O)C
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2OC(=O)C)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O)O)C)OC(=O)C)O)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C41H48O23/c1-14-32(57-16(3)42)36(59-18(5)44)31(53)40(55-14)64-37-33(58-17(4)43)15(2)56-41(38(37)60-19(6)45)54-13-25-27(49)29(51)30(52)39(62-25)63-35-28(50)26-23(48)11-22(47)12-24(26)61-34(35)20-7-9-21(46)10-8-20/h7-12,14-15,25,27,29-33,36-41,46-49,51-53H,13H2,1-6H3/t14-,15-,25+,27+,29-,30+,31+,32-,33-,36-,37+,38+,39-,40-,41+/m0/s1
• InChI Key: NQHCDXJGFHUQMQ-WCBBADAASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₈O₂₃
• Molecular Weight: 908.80 g/mol
• Exact Mass: 908.25863777 g/mol
• Topological Polar Surface Area (TPSA): 329.00 Ų
• XlogP: 0.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.47%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.38%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.33%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	96.51%	95.64%
CHEMBL1951	P21397	Monoamine oxidase A	95.36%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.11%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	94.01%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.98%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.56%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.84%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.70%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.80%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.22%	94.80%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.04%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.19%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.97%	95.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.10%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.05%	95.56%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.95%	94.42%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.91%	81.11%

Plants that contains it

• Camellia reticulata
• Camellia semiserrata

Cross-Links

• PubChem: 102476665
• LOTUS: LTS0074809
• wikiData: Q105183868