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

Details

• Internal ID: ba35714d-a09b-4390-9e00-3e31e5b75872
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C2=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)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
• InChI: InChI=1S/C28H24O16/c29-8-18-21(37)25(43-27(40)10-4-15(34)20(36)16(35)5-10)23(39)28(42-18)44-26-22(38)19-14(33)6-11(30)7-17(19)41-24(26)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,25,28-37,39H,8H2/t18-,21-,23-,25+,28+/m1/s1
• InChI Key: VWQYDWPYNAPREU-WFYBCIADSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₄O₁₆
• Molecular Weight: 616.50 g/mol
• Exact Mass: 616.10643467 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: 1.50

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	99.77%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.75%	91.49%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	97.85%	95.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.53%	89.00%
CHEMBL3194	P02766	Transthyretin	96.31%	90.71%
CHEMBL2581	P07339	Cathepsin D	95.50%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.46%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.12%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.46%	86.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	90.00%	95.78%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.94%	99.15%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.79%	83.00%
CHEMBL3401	O75469	Pregnane X receptor	87.25%	94.73%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.67%	94.42%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.94%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.44%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.15%	96.09%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	84.02%	97.53%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.07%	99.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.96%	96.21%
CHEMBL4208	P20618	Proteasome component C5	80.53%	90.00%
CHEMBL4530	P00488	Coagulation factor XIII	80.37%	96.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.36%	80.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.30%	95.56%

Plants that contains it

• Geranium tuberosum

Cross-Links

• PubChem: 102287521
• LOTUS: LTS0076609
• wikiData: Q105298230