(2S)-1-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-2-methylbutan-1-one

Details

• Internal ID: d2b26cea-e414-4e21-a341-f906a0b6ab67
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2S)-1-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-2-methylbutan-1-one
• SMILES (Canonical): CCC(C)C(=O)C1=C(C=C(C=C1OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O)O
• SMILES (Isomeric): CC[C@H](C)C(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C22H32O13/c1-3-9(2)15(26)14-11(25)4-10(24)5-12(14)34-20-18(29)17(28)16(27)13(35-20)6-32-21-19(30)22(31,7-23)8-33-21/h4-5,9,13,16-21,23-25,27-31H,3,6-8H2,1-2H3/t9-,13+,16+,17-,18+,19-,20+,21+,22+/m0/s1
• InChI Key: MXXCYHQPSVRPOP-MUUUQUSLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₁₃
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.18429107 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: -1.10

Synonyms

• 467437-62-3
• 1-Butanone, 1-[2-[(6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-4,6-dihydroxyphenyl]-2-methyl-, (2S)-

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	98.98%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.20%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.19%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.96%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.25%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.71%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.43%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.47%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.26%	97.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.53%	97.09%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	87.30%	82.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.58%	94.00%
CHEMBL4208	P20618	Proteasome component C5	85.73%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	85.41%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.08%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.33%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.49%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.38%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.32%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.80%	96.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.03%	96.38%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.72%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.25%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.29%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.09%	95.89%

Plants that contains it

• Phyllanthus emblica

Cross-Links

• PubChem: 11730844
• LOTUS: LTS0072416
• wikiData: Q105174649