[6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: 278b0ce4-0665-44d5-b056-99dc4c811bba
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid 3-O-p-coumaroyl glycosides
• IUPAC Name: [6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O
• InChI: InChI=1S/C30H26O15/c31-14-9-19(36)23-20(10-14)43-28(13-3-5-16(33)18(35)8-13)29(25(23)39)45-30-27(41)26(40)24(38)21(44-30)11-42-22(37)6-2-12-1-4-15(32)17(34)7-12/h1-10,21,24,26-27,30-36,38,40-41H,11H2
• InChI Key: IHBVMUCQCZEAPW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₆O₁₅
• Molecular Weight: 626.50 g/mol
• Exact Mass: 626.12717012 g/mol
• Topological Polar Surface Area (TPSA): 253.00 Ų
• XlogP: 1.80

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1900	P15121	Aldose reductase	13.4 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.71%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.36%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.69%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.33%	86.33%
CHEMBL3194	P02766	Transthyretin	96.13%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	95.28%	95.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.33%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.15%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.50%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	89.83%	94.73%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	89.56%	80.78%
CHEMBL1929	P47989	Xanthine dehydrogenase	89.39%	96.12%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.60%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.70%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.68%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.38%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.09%	96.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.82%	95.78%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.47%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.75%	90.71%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.54%	85.31%

Plants that contains it

• Hydrocotyle sibthorpioides
• Laennecia filaginoides
• Monochaetum multiflorum
• Spiraea cantoniensis

Cross-Links

• PubChem: 74347585
• LOTUS: LTS0128755
• wikiData: Q104665451