3-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-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: 195fe96f-512a-4114-9332-ec99b1b27a46
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-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)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)OC6C(C(C(CO6)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)O)O)O)O)O)O[C@H]6[C@H]([C@@H]([C@@H](CO6)O)O)O
• InChI: InChI=1S/C33H40O20/c1-10-28(52-32-25(43)20(38)15(37)8-47-32)24(42)27(45)31(49-10)48-9-18-21(39)23(41)26(44)33(51-18)53-30-22(40)19-14(36)6-12(34)7-17(19)50-29(30)11-3-4-13(35)16(5-11)46-2/h3-7,10,15,18,20-21,23-28,31-39,41-45H,8-9H2,1-2H3/t10-,15-,18+,20-,21+,23-,24-,25+,26+,27-,28+,31-,32+,33+/m1/s1
• InChI Key: ILXMQEHIRWMDII-QUOITLFZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₂₀
• Molecular Weight: 756.70 g/mol
• Exact Mass: 756.21129366 g/mol
• Topological Polar Surface Area (TPSA): 313.00 Ų
• XlogP: -2.50

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	99.66%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.79%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.90%	94.00%
CHEMBL2581	P07339	Cathepsin D	96.83%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.59%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.23%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	92.41%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.20%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.72%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.68%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.44%	95.64%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.41%	99.15%
CHEMBL4208	P20618	Proteasome component C5	87.45%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	86.39%	94.73%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	84.39%	95.53%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.27%	90.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.23%	92.94%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.10%	95.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.06%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.81%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.71%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.27%	99.23%
CHEMBL3194	P02766	Transthyretin	81.47%	90.71%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.08%	94.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.63%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.10%	86.92%

Plants that contains it

• Nitraria retusa

Cross-Links

• PubChem: 163104446
• LOTUS: LTS0042999
• wikiData: Q105115526