4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-, (2S)-

Details

• Internal ID: 5a003d93-18e9-4501-8f73-fcc7ddc6d5ca
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O)C5=CC=C(C=C5)O
• SMILES (Isomeric): C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)C5=CC=C(C=C5)O
• InChI: InChI=1S/C30H28O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-11-20(33)26-21(34)13-22(41-23(26)12-19)16-4-8-18(32)9-5-16/h1-12,22,24,27-33,36-38H,13-14H2/b10-3+/t22-,24+,27+,28-,29+,30+/m0/s1
• InChI Key: PLORCKNHUZJPKH-AVNPKAOGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₈O₁₂
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.15807632 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 2.30

Synonyms

• 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-, (2S)-
• DTXSID801100512
• (2S)-2,3-Dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-4H-1-benzopyran-4-one

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	99.55%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.27%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.86%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.90%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.43%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.84%	94.45%
CHEMBL3194	P02766	Transthyretin	91.56%	90.71%
CHEMBL4208	P20618	Proteasome component C5	89.93%	90.00%
CHEMBL2581	P07339	Cathepsin D	88.60%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.24%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.57%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.47%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.33%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.14%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	84.22%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	83.94%	92.50%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.87%	95.64%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.84%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.25%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.48%	86.92%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.39%	99.23%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.31%	95.78%
CHEMBL226	P30542	Adenosine A1 receptor	81.63%	95.93%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.07%	89.67%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.95%	91.71%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.63%	85.00%

Plants that contains it

• Mabea fistulifera
• Phlomis aurea
• Phyllanthus emblica
• Ricinus communis

Cross-Links

• PubChem: 21630092
• LOTUS: LTS0168467
• wikiData: Q105211094