Ellagic acid acetyl-xyloside

Details

• Internal ID: 3654df7e-4d35-46d5-b06c-d8378868d754
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(3R,4R,5R,6S)-4,5-dihydroxy-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] acetate
• SMILES (Canonical): CC(=O)OC1COC(C(C1O)O)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O
• SMILES (Isomeric): CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O
• InChI: InChI=1S/C21H16O13/c1-5(22)31-10-4-30-21(16(27)14(10)25)32-9-3-7-12-11-6(19(28)34-18(12)15(9)26)2-8(23)13(24)17(11)33-20(7)29/h2-3,10,14,16,21,23-27H,4H2,1H3/t10-,14+,16-,21+/m1/s1
• InChI Key: HRUPKKAITRRGMV-ZMMKYTMGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₆O₁₃
• Molecular Weight: 476.30 g/mol
• Exact Mass: 476.05909056 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: -0.10

Synonyms

• DTXSID901341727

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	99.83%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.04%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.45%	94.00%
CHEMBL2581	P07339	Cathepsin D	92.59%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.14%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.73%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.71%	92.94%
CHEMBL1951	P21397	Monoamine oxidase A	89.05%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.72%	99.23%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.20%	83.57%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.04%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.07%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.00%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.47%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	82.07%	83.82%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.41%	94.80%

Plants that contains it

• Rubus idaeus

Cross-Links

• PubChem: 101757027
• LOTUS: LTS0264455
• wikiData: Q105032854