5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(1R)-1-(4-hydroxyphenyl)ethyl]-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Details

• Internal ID: b36082af-31d1-488b-b59e-8cab5203445e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides
• IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(1R)-1-(4-hydroxyphenyl)ethyl]-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• SMILES (Canonical): CC(C1=CC=C(C=C1)O)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O
• SMILES (Isomeric): C[C@H](C1=CC=C(C=C1)O)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O
• InChI: InChI=1S/C29H28O11/c1-12(13-2-6-15(31)7-3-13)20-24(35)22(29-27(38)26(37)23(34)19(11-30)40-29)25(36)21-17(33)10-18(39-28(20)21)14-4-8-16(32)9-5-14/h2-10,12,19,23,26-27,29-32,34-38H,11H2,1H3/t12-,19-,23+,26+,27-,29+/m1/s1
• InChI Key: AEQPLRPDNSGKQU-BEMMLYFJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₂₈O₁₁
• Molecular Weight: 552.50 g/mol
• Exact Mass: 552.16316171 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 2.10

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	99.45%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.21%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.48%	89.00%
CHEMBL242	Q92731	Estrogen receptor beta	92.97%	98.35%
CHEMBL3401	O75469	Pregnane X receptor	92.93%	94.73%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	92.02%	89.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.61%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.23%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.05%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.82%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.42%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.37%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.16%	96.21%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	87.81%	85.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.01%	85.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.92%	86.92%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.35%	83.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.95%	99.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.07%	91.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.29%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.97%	96.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.87%	95.89%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.38%	91.38%

Plants that contains it

• Cucumis sativus

Cross-Links

• PubChem: 163086979
• LOTUS: LTS0129502
• wikiData: Q104910441