[(2S,3R,4R,5S,6S)-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 2-methylpropanoate

Details

• Internal ID: c137141d-e3a4-4d8e-97b2-a46a862352b2
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2S,3R,4R,5S,6S)-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 2-methylpropanoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)OC(=O)C(C)C)OC6C(C(C(C(O6)CO)O)O)O)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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)OC(=O)C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
• InChI: InChI=1S/C37H46O21/c1-12(2)34(50)56-33-31(57-35-28(48)26(46)23(43)19(10-38)54-35)22(42)13(3)51-37(33)52-16-8-17(41)21-18(9-16)53-30(14-4-6-15(40)7-5-14)32(25(21)45)58-36-29(49)27(47)24(44)20(11-39)55-36/h4-9,12-13,19-20,22-24,26-29,31,33,35-44,46-49H,10-11H2,1-3H3/t13-,19+,20+,22-,23+,24+,26-,27-,28+,29+,31+,33+,35-,36-,37-/m0/s1
• InChI Key: CSYBRHUSDBRWOI-YXMIOGPTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₆O₂₁
• Molecular Weight: 826.70 g/mol
• Exact Mass: 826.25315847 g/mol
• Topological Polar Surface Area (TPSA): 331.00 Ų
• XlogP: -0.60

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	99.60%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.52%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.94%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	96.64%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.54%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.24%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	93.34%	95.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.14%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.88%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.99%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.88%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.32%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.82%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.09%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.65%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.29%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.68%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.12%	97.36%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.10%	94.80%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.12%	96.21%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.96%	95.78%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.96%	93.10%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.79%	96.00%

Plants that contains it

• Sinocrassula indica

Cross-Links

• PubChem: 102406383
• LOTUS: LTS0084249
• wikiData: Q104969635