[(2S,3R,4R,5S,6S)-2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 2-methoxybenzoate

Details

• Internal ID: 2f8261e6-70da-4fe9-bab1-d66371f15d09
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2S,3R,4R,5S,6S)-2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 2-methoxybenzoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)OC(=O)C5=CC=CC=C5OC)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)OC(=O)C5=CC=CC=C5OC)O
• InChI: InChI=1S/C29H26O12/c1-13-22(32)27(41-28(36)17-5-3-4-6-19(17)37-2)25(35)29(38-13)39-16-11-18(31)21-20(12-16)40-26(24(34)23(21)33)14-7-9-15(30)10-8-14/h3-13,22,25,27,29-32,34-35H,1-2H3/t13-,22-,25+,27+,29-/m0/s1
• InChI Key: NEPVCTKYHYAHAZ-CLDZSJCVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₂₆O₁₂
• Molecular Weight: 566.50 g/mol
• Exact Mass: 566.14242626 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: 3.40

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	99.58%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.27%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	97.86%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.11%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.59%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.45%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	96.03%	95.64%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.92%	97.36%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.02%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.32%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.02%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.66%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.13%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.19%	97.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.54%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.29%	95.78%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.82%	83.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.79%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.23%	94.73%
CHEMBL3194	P02766	Transthyretin	84.12%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.55%	95.89%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.74%	81.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.00%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.61%	90.71%

Plants that contains it

• Canavalia gladiata

Cross-Links

• PubChem: 10816811
• LOTUS: LTS0070316
• wikiData: Q105178102