[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate

Details

• Internal ID: 3d39a21d-2bec-43f5-b652-8a3e84b265b9
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate
• 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)OC)OC(=O)C)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)OC(=O)C)O)O)O)O)O
• InChI: InChI=1S/C30H34O17/c1-10-20(35)23(38)25(40)29(43-10)42-9-18-21(36)24(39)28(44-11(2)31)30(46-18)47-27-22(37)19-15(34)7-13(32)8-17(19)45-26(27)12-4-5-14(33)16(6-12)41-3/h4-8,10,18,20-21,23-25,28-30,32-36,38-40H,9H2,1-3H3/t10-,18-,20+,21-,23-,24+,25+,28-,29-,30+/m1/s1
• InChI Key: HVTVSIKZCOWXGV-NFIBHMIBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₄O₁₇
• Molecular Weight: 666.60 g/mol
• Exact Mass: 666.17959961 g/mol
• Topological Polar Surface Area (TPSA): 261.00 Ų
• XlogP: -0.40

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	99.44%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.04%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.16%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.94%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.89%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.31%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.35%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.50%	95.64%
CHEMBL1951	P21397	Monoamine oxidase A	91.17%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	89.57%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.35%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.51%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.22%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.05%	94.45%
CHEMBL3194	P02766	Transthyretin	86.78%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.49%	95.78%
CHEMBL4208	P20618	Proteasome component C5	84.32%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.63%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.22%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.17%	97.36%

Plants that contains it

• Prunus mume

Cross-Links

• PubChem: 162887065
• LOTUS: LTS0178914
• wikiData: Q105034438