3-[(2S,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

Details

• Internal ID: 12760171-3185-46ba-9366-e91a079d3754
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[(2S,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OCC3C(C(C(C(O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)OC)O)O)O)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@H]([C@H](O[C@H]2OC[C@@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)OC)O)O)O)CO[C@H]7[C@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C40H52O26/c1-11-22(45)27(50)32(55)38(60-11)66-36-30(53)25(48)20(9-58-37-31(54)28(51)23(46)18(8-41)62-37)64-40(36)59-10-19-24(47)29(52)33(56)39(63-19)65-35-26(49)21-15(44)6-13(42)7-17(21)61-34(35)12-3-4-14(43)16(5-12)57-2/h3-7,11,18-20,22-25,27-33,36-48,50-56H,8-10H2,1-2H3/t11-,18+,19+,20+,22-,23-,24-,25-,27-,28-,29-,30-,31-,32-,33-,36-,37+,38-,39-,40+/m0/s1
• InChI Key: RLTSFAYAZSBQAN-CASRKARSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₂O₂₆
• Molecular Weight: 948.80 g/mol
• Exact Mass: 948.27468176 g/mol
• Topological Polar Surface Area (TPSA): 413.00 Ų
• XlogP: -4.70

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	99.46%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.78%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.73%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.16%	94.00%
CHEMBL2581	P07339	Cathepsin D	95.62%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.43%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.62%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	90.16%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	90.10%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.98%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.15%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.01%	99.15%
CHEMBL3194	P02766	Transthyretin	87.59%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.13%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.50%	96.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.89%	95.78%
CHEMBL4208	P20618	Proteasome component C5	81.28%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.33%	94.45%

Plants that contains it

• Allium neapolitanum

Cross-Links

• PubChem: 163105835
• LOTUS: LTS0166062
• wikiData: Q105240515