[(2S,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate

Details

• Internal ID: ae710510-842f-49a9-9b79-5012be836724
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2S,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)OC(=O)C)OC(=O)C)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)OC(=O)C)OC(=O)C)O
• InChI: InChI=1S/C31H34O16/c1-12-24(37)28(43-13(2)32)29(44-14(3)33)31(42-12)41-11-22-25(38)26(39)27(40)30(47-22)45-17-8-18(35)23-19(36)10-20(46-21(23)9-17)15-4-6-16(34)7-5-15/h4-10,12,22,24-31,34-35,37-40H,11H2,1-3H3/t12-,22-,24-,25+,26-,27-,28-,29+,30+,31+/m0/s1
• InChI Key: YSOYXQCUOHSLOS-DMKZBJSGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₄O₁₆
• Molecular Weight: 662.60 g/mol
• Exact Mass: 662.18468499 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: 0.40

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	99.51%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.30%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	97.88%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.36%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.93%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.83%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.09%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.14%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	92.51%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.03%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.93%	96.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.94%	95.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.75%	94.45%
CHEMBL3194	P02766	Transthyretin	84.88%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.93%	86.92%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.44%	81.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.42%	99.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.33%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.93%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	81.43%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.00%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.80%	97.36%

Plants that contains it

• Scoparia dulcis

Cross-Links

• PubChem: 162859508
• LOTUS: LTS0153729
• wikiData: Q105360379