2-(3,4-Dihydroxyphenyl)-8-beta-D-glucopyranosyl-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one

Details

• Internal ID: 8ee7ca12-a842-458c-bc16-095699a9ccd1
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• SMILES (Canonical): COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O
• InChI: InChI=1S/C22H22O11/c1-31-14-6-12(27)16-11(26)5-13(8-2-3-9(24)10(25)4-8)32-21(16)17(14)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-25,27-30H,7H2,1H3
• InChI Key: BRYZTZMVXZZLPD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₂O₁₁
• Molecular Weight: 462.40 g/mol
• Exact Mass: 462.11621151 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 0.20

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	99.37%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.67%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.61%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.26%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.64%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.38%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.94%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.73%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.08%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.52%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.36%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.03%	85.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.82%	96.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.21%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.77%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.64%	97.09%

Plants that contains it

• Asphodelus ramosus
• Deschampsia antarctica
• Gnetum gnemon
• Iris florentina
• Passiflora sexflora
• Phragmites australis
• Trollius chinensis
• Trollius ledebourii
• Zantedeschia aethiopica

Cross-Links

• PubChem: 73829966
• LOTUS: LTS0072607
• wikiData: Q104390746