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

Details

• Internal ID: d6de2877-6ddc-4941-b6e9-321b7ce0c21a
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-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)O)OC(=O)C=CC5=CC=C(C=C5)O)OC(=O)C=CC6=CC=C(C=C6)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)OC(=O)C=CC5=CC=C(C=C5)O)OC(=O)C=CC6=CC=C(C=C6)O
• InChI: InChI=1S/C39H32O14/c1-20-35(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)34(48)39(49-20)53-37-33(47)32-28(44)18-27(43)19-29(32)50-36(37)23-8-14-26(42)15-9-23/h2-20,34-35,38-44,48H,1H3
• InChI Key: RMHWAEFAOBGGBH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₃₂O₁₄
• Molecular Weight: 724.70 g/mol
• Exact Mass: 724.17920569 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 5.80

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:

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	99.25%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.05%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	97.36%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.06%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.39%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	95.72%	95.64%
CHEMBL3194	P02766	Transthyretin	95.53%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.38%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.37%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.16%	99.17%
CHEMBL242	Q92731	Estrogen receptor beta	88.98%	98.35%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.08%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.92%	96.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.66%	95.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.26%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.72%	93.99%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.22%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.00%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.99%	99.15%
CHEMBL4208	P20618	Proteasome component C5	81.96%	90.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.62%	96.12%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.51%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.94%	90.71%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	80.78%	88.00%

Plants that contains it

• Epimedium sagittatum
• Eriobotrya japonica
• Hornstedtia reticulata
• Laurus nobilis

Cross-Links

• PubChem: 156602915
• LOTUS: LTS0047059
• wikiData: Q105240786