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

Details

• Internal ID: 8389611f-1c25-4e8f-a688-29e5c6343210
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)C=CC5=CC=C(C=C5)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)C=CC5=CC=C(C=C5)O)O)O
• InChI: InChI=1S/C30H26O12/c1-14-24(36)26(38)29(41-22(35)11-4-15-2-7-17(31)8-3-15)30(39-14)42-28-25(37)23-20(34)12-19(33)13-21(23)40-27(28)16-5-9-18(32)10-6-16/h2-14,24,26,29-34,36,38H,1H3
• InChI Key: XTSAKAIOOOOJPS-UHFFFAOYSA-N
• Popularity: 2 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.29%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.09%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	98.95%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.40%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	97.27%	95.64%
CHEMBL3194	P02766	Transthyretin	96.29%	90.71%
CHEMBL2581	P07339	Cathepsin D	95.50%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.38%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.84%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.12%	99.17%
CHEMBL242	Q92731	Estrogen receptor beta	88.09%	98.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.57%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.68%	96.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.66%	95.78%
CHEMBL4208	P20618	Proteasome component C5	85.23%	90.00%
CHEMBL3959	P16083	Quinone reductase 2	84.33%	89.49%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.60%	80.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.45%	94.45%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	82.05%	97.53%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.64%	96.12%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.49%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.48%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.72%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.65%	99.15%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.64%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.05%	91.71%

Plants that contains it

• Laurus nobilis

Cross-Links

• PubChem: 74978080
• LOTUS: LTS0128209
• wikiData: Q105341842