[(2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxy-5-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: b292cc92-e974-4512-a254-57c92f4f0f09
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides
• IUPAC Name: [(2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxy-5-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)C3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)OC6C(C(C(CO6)O)O)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@H]2[C@H]([C@H]([C@@H]([C@@H](O2)C3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O[C@@H]6[C@@H]([C@@H]([C@@H](CO6)O)O)O)O)O)O
• InChI: InChI=1S/C36H36O18/c1-49-24-8-14(2-5-17(24)38)3-7-26(44)50-13-25-30(46)31(47)35(54-36-32(48)29(45)22(43)12-51-36)34(53-25)28-20(41)10-19(40)27-21(42)11-23(52-33(27)28)15-4-6-16(37)18(39)9-15/h2-11,22,25,29-32,34-41,43,45-48H,12-13H2,1H3/b7-3+/t22-,25+,29-,30-,31-,32-,34+,35+,36-/m1/s1
• InChI Key: UUPRXDTUNKUSFL-JRGHOCALSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₆O₁₈
• Molecular Weight: 756.70 g/mol
• Exact Mass: 756.19016430 g/mol
• Topological Polar Surface Area (TPSA): 292.00 Ų
• XlogP: 0.00

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	99.85%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.08%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.16%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.00%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.12%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.62%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.35%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.28%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.40%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.40%	85.14%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.35%	95.17%
CHEMBL3194	P02766	Transthyretin	88.27%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.90%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.77%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.79%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.50%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	84.29%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.93%	94.45%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.94%	97.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.50%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.78%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.36%	86.92%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.26%	97.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.12%	95.83%

Plants that contains it

• Setaria italica

Cross-Links

• PubChem: 163059778
• LOTUS: LTS0128837
• wikiData: Q105279525