[(2S,3R,4S,5S,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 4027faf0-b6d8-48d9-a956-5272ba822f84
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2S,3R,4S,5S,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
• InChI: InChI=1S/C28H24O17/c29-7-17-21(38)23(40)26(44-27(41)9-3-14(34)20(37)15(35)4-9)28(43-17)45-25-22(39)18-11(31)5-10(30)6-16(18)42-24(25)8-1-12(32)19(36)13(33)2-8/h1-6,17,21,23,26,28-38,40H,7H2/t17-,21+,23-,26+,28-/m0/s1
• InChI Key: QYLKPOARSREGIU-HGEPPAKXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₄O₁₇
• Molecular Weight: 632.50 g/mol
• Exact Mass: 632.10134929 g/mol
• Topological Polar Surface Area (TPSA): 294.00 Ų
• XlogP: 1.20

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	99.57%	91.11%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	99.05%	95.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.24%	89.00%
CHEMBL3194	P02766	Transthyretin	95.97%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	95.71%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.54%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.08%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.68%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.68%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.66%	94.73%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	86.46%	97.53%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.65%	94.42%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.45%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.32%	96.21%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.66%	83.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.33%	95.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.23%	96.09%
CHEMBL4208	P20618	Proteasome component C5	83.18%	90.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.14%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.97%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.61%	96.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.52%	86.92%
CHEMBL2424	Q04760	Glyoxalase I	80.08%	91.67%

Plants that contains it

• Geranium pratense

Cross-Links

• PubChem: 162947414
• LOTUS: LTS0163874
• wikiData: Q105230240