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

Details

• Internal ID: 7a900631-7920-43dc-97b5-fc848a7335ff
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid 3-O-p-coumaroyl glycosides
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-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=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)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=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@H]([C@H]([C@H]([C@@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O
• InChI: InChI=1S/C36H36O19/c37-12-22-26(43)29(46)31(48)35(53-22)51-17-10-20(41)25-21(11-17)52-33(15-4-7-18(39)19(40)9-15)34(28(25)45)55-36-32(49)30(47)27(44)23(54-36)13-50-24(42)8-3-14-1-5-16(38)6-2-14/h1-11,22-23,26-27,29-32,35-41,43-44,46-49H,12-13H2/b8-3+/t22-,23+,26-,27-,29-,30-,31-,32+,35+,36-/m0/s1
• InChI Key: VASHBWYFPVZWGX-WQGMNOHESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₆O₁₉
• Molecular Weight: 772.70 g/mol
• Exact Mass: 772.18507891 g/mol
• Topological Polar Surface Area (TPSA): 312.00 Ų
• XlogP: 0.30

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	99.72%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.63%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.26%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.75%	86.33%
CHEMBL3194	P02766	Transthyretin	95.11%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.15%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.83%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.57%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.33%	95.64%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.17%	96.00%
CHEMBL2581	P07339	Cathepsin D	91.02%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.25%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.89%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	88.72%	94.73%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.51%	95.78%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	86.79%	80.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.57%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.91%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.41%	91.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.93%	85.14%
CHEMBL242	Q92731	Estrogen receptor beta	80.57%	98.35%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.08%	95.83%

Plants that contains it

• Lotus polyphyllos

Cross-Links

• PubChem: 162984736
• LOTUS: LTS0099271
• wikiData: Q105282950