3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Details

• Internal ID: 8fe459bf-acbf-49ea-b6ce-8319ee4b02a5
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC5C(C(CO5)(CO)O)O)C6=CC=C(C=C6)O)O)O)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=CC(=C4C(=C3)OC(=C(C4=O)O[C@@H]5[C@H]([C@@](CO5)(CO)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C32H38O19/c1-11-19(36)22(39)24(41)29(47-11)45-8-17-20(37)23(40)25(42)30(50-17)48-14-6-15(35)18-16(7-14)49-26(12-2-4-13(34)5-3-12)27(21(18)38)51-31-28(43)32(44,9-33)10-46-31/h2-7,11,17,19-20,22-25,28-31,33-37,39-44H,8-10H2,1H3/t11-,17-,19-,20+,22+,23+,24+,25-,28+,29+,30+,31+,32-/m0/s1
• InChI Key: XKDYFRZJOFUFSX-SSHBRRBFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₈O₁₉
• Molecular Weight: 726.60 g/mol
• Exact Mass: 726.20072898 g/mol
• Topological Polar Surface Area (TPSA): 304.00 Ų
• XlogP: -2.40

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	99.76%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.07%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.46%	94.00%
CHEMBL2581	P07339	Cathepsin D	97.44%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.05%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.40%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.04%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.04%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.38%	99.15%
CHEMBL226	P30542	Adenosine A1 receptor	91.42%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	90.51%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.72%	97.36%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	88.69%	96.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.57%	94.45%
CHEMBL242	Q92731	Estrogen receptor beta	87.54%	98.35%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.16%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.27%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.26%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.15%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.84%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.86%	95.89%
CHEMBL4208	P20618	Proteasome component C5	83.22%	90.00%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.63%	95.53%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.35%	90.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.19%	92.94%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.91%	95.78%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.81%	100.00%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.77%	80.33%

Plants that contains it

• Silphium perfoliatum

Cross-Links

• PubChem: 162844765
• LOTUS: LTS0201033
• wikiData: Q105329427