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

Details

• Internal ID: e8e2bdbf-5cc4-4921-883c-1dd029df5fdf
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid 3-O-p-coumaroyl glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)C=CC5=CC=C(C=C5)O)O)O)O)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)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)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)OC
• InChI: InChI=1S/C32H30O14/c1-41-20-9-6-16(11-21(20)42-2)30-31(27(38)25-19(35)12-18(34)13-22(25)44-30)46-32-29(40)28(39)26(37)23(45-32)14-43-24(36)10-5-15-3-7-17(33)8-4-15/h3-13,23,26,28-29,32-35,37,39-40H,14H2,1-2H3/b10-5+/t23-,26-,28+,29-,32+/m1/s1
• InChI Key: NIGHTWHFGRAECY-VOLQWMFUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₀O₁₄
• Molecular Weight: 638.60 g/mol
• Exact Mass: 638.16355563 g/mol
• Topological Polar Surface Area (TPSA): 211.00 Ų
• XlogP: 2.80

Synonyms

• BDBM50046959

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
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.46%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.33%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.71%	96.09%
CHEMBL3194	P02766	Transthyretin	94.58%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.40%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.20%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.71%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.66%	95.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.47%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.98%	85.14%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.62%	95.78%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.96%	94.00%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	86.51%	98.21%
CHEMBL3401	O75469	Pregnane X receptor	85.98%	94.73%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	85.69%	97.03%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.46%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.90%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.48%	89.62%
CHEMBL4208	P20618	Proteasome component C5	83.41%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.29%	90.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.41%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.79%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.64%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.51%	86.92%
CHEMBL1937	Q92769	Histone deacetylase 2	80.45%	94.75%

Plants that contains it

• Scoparia dulcis

Cross-Links

• PubChem: 118707633
• LOTUS: LTS0102283
• wikiData: Q105179798