[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 7a5b7cfa-8304-4170-a06a-a47e42207b70
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)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)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)C5=CC=C(C=C5)O
• InChI: InChI=1S/C30H28O12/c31-14-24-27(37)28(38)29(42-25(36)10-3-15-1-6-17(32)7-2-15)30(41-24)39-19-11-20(34)26-21(35)13-22(40-23(26)12-19)16-4-8-18(33)9-5-16/h1-12,22,24,27-34,37-38H,13-14H2/b10-3+/t22-,24+,27+,28-,29+,30+/m0/s1
• InChI Key: GWQICLAGXZQERP-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: 2.90

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	99.70%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.66%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.98%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.77%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.61%	96.09%
CHEMBL3194	P02766	Transthyretin	92.57%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.02%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.61%	86.92%
CHEMBL4208	P20618	Proteasome component C5	91.15%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.03%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.66%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.37%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.28%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.69%	96.21%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.13%	94.80%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.17%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.11%	95.89%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.00%	89.67%
CHEMBL5255	O00206	Toll-like receptor 4	82.84%	92.50%
CHEMBL226	P30542	Adenosine A1 receptor	82.78%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	82.78%	94.73%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.70%	91.71%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.64%	85.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.77%	91.07%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.82%	80.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.61%	95.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.06%	99.23%

Plants that contains it

• Ricinus communis

Cross-Links

• PubChem: 21630091
• LOTUS: LTS0258202
• wikiData: Q105022667