[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 9d7f1380-8320-497f-b8c8-3deedb5b6c5b
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O
• InChI: InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-27(37)28(38)29(39)30(43-24)41-17-10-20(34)26-21(35)12-22(42-23(26)11-17)15-4-7-18(32)19(33)9-15/h1-12,24,27-34,37-39H,13H2/b8-3+/t24-,27-,28+,29-,30-/m1/s1
• InChI Key: WSBRSNYQSKBARE-FKGBAZHISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₆O₁₃
• Molecular Weight: 594.50 g/mol
• Exact Mass: 594.13734088 g/mol
• Topological Polar Surface Area (TPSA): 213.00 Ų
• XlogP: 2.30

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	99.71%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.30%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.78%	89.00%
CHEMBL3194	P02766	Transthyretin	97.29%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.13%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.55%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.96%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.00%	98.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.80%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	88.66%	94.73%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.62%	95.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.74%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.70%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.45%	95.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.44%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.93%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.92%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.75%	95.56%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.33%	80.78%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.01%	85.31%
CHEMBL242	Q92731	Estrogen receptor beta	81.79%	98.35%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.70%	97.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.63%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.09%	94.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.86%	83.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.79%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.15%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.11%	96.09%

Plants that contains it

• Euphorbia humifusa
• Phlomis floccosa
• Salix gilgiana

Cross-Links

• PubChem: 21721979
• LOTUS: LTS0213416
• wikiData: Q105311772