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

Details

• Internal ID: 295d84e1-b218-49b9-ae5c-c40042fd7513
• 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-4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)OC(=O)C=CC6=CC=C(C=C6)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)OC(=O)C=CC6=CC=C(C=C6)O)O)O)O
• InChI: InChI=1S/C36H36O17/c1-15-26(42)28(44)30(46)35(49-15)48-14-23-33(52-24(41)11-4-16-2-7-18(37)8-3-16)29(45)31(47)36(51-23)53-34-27(43)25-21(40)12-20(39)13-22(25)50-32(34)17-5-9-19(38)10-6-17/h2-13,15,23,26,28-31,33,35-40,42,44-47H,14H2,1H3
• InChI Key: ZTNSLUBWMOQPPH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₆O₁₇
• Molecular Weight: 740.70 g/mol
• Exact Mass: 740.19524968 g/mol
• Topological Polar Surface Area (TPSA): 272.00 Ų
• XlogP: 1.40

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	99.53%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.05%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	98.30%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.08%	86.33%
CHEMBL2581	P07339	Cathepsin D	97.23%	98.95%
CHEMBL3194	P02766	Transthyretin	94.98%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	93.71%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	93.71%	95.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.06%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.80%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.92%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.56%	96.00%
CHEMBL242	Q92731	Estrogen receptor beta	87.38%	98.35%
CHEMBL4208	P20618	Proteasome component C5	85.96%	90.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.84%	94.80%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.91%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.27%	95.78%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.87%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.85%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.59%	91.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.98%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.87%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.54%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.07%	99.15%

Plants that contains it

• Strychnos variabilis

Cross-Links

• PubChem: 6797538
• LOTUS: LTS0141607
• wikiData: Q105383049