[2-[3,5-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 3133cdf1-33a9-48f2-a011-67bc06fbdd3d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)OC(=O)C=CC5=CC=C(C=C5)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)OC(=O)C=CC5=CC=C(C=C5)O)O)O
• InChI: InChI=1S/C30H26O12/c1-14-24(35)26(37)29(42-22(34)11-4-15-2-7-17(31)8-3-15)30(39-14)40-19-12-20(33)23-21(13-19)41-28(27(38)25(23)36)16-5-9-18(32)10-6-16/h2-14,24,26,29-33,35,37-38H,1H3
• InChI Key: XUUODWXANHZAFB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₆O₁₂
• Molecular Weight: 578.50 g/mol
• Exact Mass: 578.14242626 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 3.50

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
CHEMBL1951	P21397	Monoamine oxidase A	99.85%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.58%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.00%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	97.54%	95.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.48%	86.33%
CHEMBL3194	P02766	Transthyretin	96.19%	90.71%
CHEMBL2581	P07339	Cathepsin D	95.39%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.78%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.35%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.74%	97.36%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.67%	95.78%
CHEMBL242	Q92731	Estrogen receptor beta	87.97%	98.35%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.85%	91.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.18%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.65%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.12%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.12%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.10%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.74%	97.09%
CHEMBL3959	P16083	Quinone reductase 2	85.63%	89.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.56%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.35%	90.71%
CHEMBL4208	P20618	Proteasome component C5	83.84%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.69%	99.23%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.47%	85.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.74%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.49%	95.89%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.39%	80.78%

Plants that contains it

• Tetrapanax papyrifer

Cross-Links

• PubChem: 73059213
• LOTUS: LTS0099541
• wikiData: Q105342600