[(2S,3S,4R,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 9fca8928-3e86-48b7-aa76-dbdb8da68ff9
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2S,3S,4R,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O
• SMILES (Isomeric): C[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)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O
• InChI: InChI=1S/C35H28O20/c1-10-24(44)30(53-33(49)12-4-18(40)26(46)19(41)5-12)32(54-34(50)13-6-20(42)27(47)21(43)7-13)35(51-10)55-31-28(48)23-15(37)8-14(36)9-22(23)52-29(31)11-2-16(38)25(45)17(39)3-11/h2-10,24,30,32,35-47H,1H3/t10-,24+,30-,32+,35+/m1/s1
• InChI Key: LVXYMZGTAWDELZ-DRAWQSCOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₂₈O₂₀
• Molecular Weight: 768.60 g/mol
• Exact Mass: 768.11739328 g/mol
• Topological Polar Surface Area (TPSA): 340.00 Ų
• XlogP: 2.80

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
CHEMBL1951	P21397	Monoamine oxidase A	99.38%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.37%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.45%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	98.22%	95.64%
CHEMBL2581	P07339	Cathepsin D	96.35%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.80%	86.33%
CHEMBL3194	P02766	Transthyretin	94.38%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.12%	94.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	93.03%	94.42%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.34%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.51%	83.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.47%	81.11%
CHEMBL3401	O75469	Pregnane X receptor	89.25%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.64%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.47%	99.23%
CHEMBL4208	P20618	Proteasome component C5	86.89%	90.00%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	84.11%	97.53%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.39%	95.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.47%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.31%	95.56%
CHEMBL4530	P00488	Coagulation factor XIII	80.62%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.37%	99.15%

Plants that contains it

• Acacia confusa

Cross-Links

• PubChem: 162894630
• LOTUS: LTS0070226
• wikiData: Q105158126