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

Details

• Internal ID: e32134b2-7f09-4d44-bb36-e169e27301d0
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-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)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)O
• InChI: InChI=1S/C30H28O13/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/h1-11,22,24,27-34,37-39H,12-13H2/b8-3+/t22-,24+,27+,28-,29+,30+/m0/s1
• InChI Key: OGVBUVNWHBXNFL-KRYLVGRBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₈O₁₃
• Molecular Weight: 596.50 g/mol
• Exact Mass: 596.15299094 g/mol
• Topological Polar Surface Area (TPSA): 213.00 Ų
• XlogP: 2.00

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	99.77%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.24%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.93%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.33%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.90%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.72%	94.45%
CHEMBL3194	P02766	Transthyretin	92.71%	90.71%
CHEMBL4208	P20618	Proteasome component C5	90.60%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	90.32%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.33%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.25%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.85%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.55%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.51%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.60%	96.00%
CHEMBL2581	P07339	Cathepsin D	86.24%	98.95%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.08%	92.68%
CHEMBL3401	O75469	Pregnane X receptor	84.75%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	84.42%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	84.37%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.30%	99.23%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.13%	91.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.84%	90.71%
CHEMBL4040	P28482	MAP kinase ERK2	83.37%	83.82%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.48%	86.92%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.31%	95.78%

Plants that contains it

• Phyllanthus emblica

Cross-Links

• PubChem: 10995564
• LOTUS: LTS0165585
• wikiData: Q105191881