[6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: a39caf84-d089-4ef3-a5df-cb170d2fb0ec
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid 3-O-p-coumaroyl glycosides
• IUPAC Name: [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=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
• SMILES (Isomeric): COC1=C(C=CC(=C1)C=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
• InChI: InChI=1S/C31H28O14/c1-41-20-10-14(2-8-18(20)34)3-9-23(36)42-13-22-25(37)27(39)28(40)31(44-22)45-30-26(38)24-19(35)11-17(33)12-21(24)43-29(30)15-4-6-16(32)7-5-15/h2-12,22,25,27-28,31-35,37,39-40H,13H2,1H3
• InChI Key: RKHQLCNACMCZQU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₂₈O₁₄
• Molecular Weight: 624.50 g/mol
• Exact Mass: 624.14790556 g/mol
• Topological Polar Surface Area (TPSA): 222.00 Ų
• XlogP: 2.40

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	99.57%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.68%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.25%	86.33%
CHEMBL3194	P02766	Transthyretin	96.14%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	96.11%	95.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.35%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.40%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.09%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	93.27%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.93%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.42%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.69%	94.73%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	88.08%	97.03%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.72%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.64%	85.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.39%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.16%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.79%	94.00%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	85.66%	98.21%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.28%	95.78%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.80%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.39%	90.71%
CHEMBL4208	P20618	Proteasome component C5	82.37%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.17%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.83%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.45%	94.33%

Plants that contains it

• Polylepis incana
• Pteridium aquilinum

Cross-Links

• PubChem: 74038837
• LOTUS: LTS0063300
• wikiData: Q105238435