[(2S,3R,4R,5S,6R)-6-[(2R,3S,4R,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: f5b37d8d-5907-4219-88dd-633d43d393bc
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2S,3R,4R,5S,6R)-6-[(2R,3S,4R,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-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)O)OC5C(C(C(C(O5)COC(=O)C=CC6=CC=C(C=C6)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O
• InChI: InChI=1S/C36H36O17/c1-15-32(52-36-30(46)28(44)26(42)23(51-36)14-48-24(41)11-4-16-2-7-18(37)8-3-16)29(45)31(47)35(49-15)53-34-27(43)25-21(40)12-20(39)13-22(25)50-33(34)17-5-9-19(38)10-6-17/h2-13,15,23,26,28-32,35-40,42,44-47H,14H2,1H3/b11-4+/t15-,23+,26+,28-,29-,30+,31+,32-,35+,36-/m1/s1
• InChI Key: VZCQGYCHGJQNAD-UAULEEBQSA-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	99.41%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.02%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	98.57%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.53%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	97.39%	95.64%
CHEMBL2581	P07339	Cathepsin D	96.45%	98.95%
CHEMBL3194	P02766	Transthyretin	94.62%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	92.19%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.13%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.52%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.78%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.51%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.29%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.07%	95.78%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.93%	94.00%
CHEMBL4208	P20618	Proteasome component C5	82.40%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.48%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.12%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	80.70%	94.75%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.55%	80.78%

Plants that contains it

• Ginkgo biloba

Cross-Links

• PubChem: 163194612
• LOTUS: LTS0149601
• wikiData: Q105299663