CID 14132346

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

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Details

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Internal ID	30ed0eed-6640-4af0-846b-17ff397f997a
Taxonomy	Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-3,5-dimethoxybenzoate
SMILES (Canonical)	COC1=CC(=CC(=C1O)OC)C(=O)OC2C(C(C(C(O2)CO)O)O)O
SMILES (Isomeric)	COC1=CC(=CC(=C1O)OC)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI	InChI=1S/C15H20O10/c1-22-7-3-6(4-8(23-2)10(7)17)14(21)25-15-13(20)12(19)11(18)9(5-16)24-15/h3-4,9,11-13,15-20H,5H2,1-2H3/t9-,11-,12+,13-,15+/m1/s1
InChI Key	CIYLTHWUJCCASO-APACUCGBSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₀O₁₀
Molecular Weight	360.31 g/mol
Exact Mass	360.10564683 g/mol
Topological Polar Surface Area (TPSA)	155.00 Å²
XlogP	-0.80

Synonyms

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112667-09-1

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-3,5-dimethoxybenzoate

AKOS032962401

FS-10154

syringic acid O-beta-d-glucopyranosyl ester

(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl 4-hydroxy-3,5-dimethoxybenzoate

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	97.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.27%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.27%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.83%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.62%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.03%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.89%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	84.37%	94.73%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.88%	96.21%
CHEMBL3194	P02766	Transthyretin	80.17%	90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.