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

Details

• Internal ID: c2b635ad-78d2-4790-a78e-1e873c00dcb7
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxyoxan-2-yl]methoxy]-4-hydroxy-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)OC(=O)C)OC(=O)C)O)OC(=O)C
• 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=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)OC(=O)C)OC(=O)C)OC(=O)C)O)OC(=O)C
• InChI: InChI=1S/C35H38O20/c1-12-28(49-13(2)36)26(45)33(52-16(5)39)35(48-12)47-11-23-30(50-14(3)37)32(51-15(4)38)27(46)34(54-23)55-31-25(44)24-21(43)9-18(40)10-22(24)53-29(31)17-6-7-19(41)20(42)8-17/h6-10,12,23,26-28,30,32-35,40-43,45-46H,11H2,1-5H3/t12-,23+,26+,27+,28-,30-,32+,33+,34-,35-/m0/s1
• InChI Key: FSJGQFHHFGJQNB-VGVGNWBGSA-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	99.52%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.28%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.23%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	96.53%	95.64%
CHEMBL1951	P21397	Monoamine oxidase A	96.34%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.74%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.15%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	93.23%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.85%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.67%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.70%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.59%	99.15%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.00%	94.42%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.85%	80.78%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.83%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.46%	99.23%
CHEMBL4208	P20618	Proteasome component C5	84.26%	90.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.21%	95.78%
CHEMBL3194	P02766	Transthyretin	83.25%	90.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.53%	94.80%

Plants that contains it

• Schenkia spicata

Cross-Links

• PubChem: 162965053
• LOTUS: LTS0191465
• wikiData: Q105000665