Ternstroside C

Details

• Internal ID: cef9565e-a2f1-44c4-8c07-d6b639683fb2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(3,4-dihydroxyphenyl)acetate
• SMILES (Canonical): C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)O)OC(=O)CC3=CC(=C(C=C3)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)CC3=CC(=C(C=C3)O)O)O)O)O
• InChI: InChI=1S/C22H26O11/c23-10-17-19(29)21(33-18(28)9-12-2-4-14(25)16(27)8-12)20(30)22(32-17)31-6-5-11-1-3-13(24)15(26)7-11/h1-4,7-8,17,19-27,29-30H,5-6,9-10H2/t17-,19-,20-,21+,22-/m1/s1
• InChI Key: FLSBWXVHDVCNEZ-OHLDOZIISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₁₁
• Molecular Weight: 466.40 g/mol
• Exact Mass: 466.14751164 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 0.70

Synonyms

• CHEBI:66205
• CHEMBL446760
• DTXSID201131377
• NSC741749
• NSC-741749
• Q27134741
• 2-(3,4-dihydroxyphenyl)ethyl 3-O-(3,4-dihydroxyphenylethanoyl)-beta-D-glucopyranoside
• 2-(3,4-dihydroxyphenyl)ethyl 3-O-[(3,4-dihydroxyphenyl)acetyl]-beta-D-glucopyranoside
• beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl, 3-(3,4-dihydroxybenzeneacetate)
• [(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(3,4-dihydroxyphenyl)acetate
• 914649-21-1

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	99.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.07%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	94.71%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.70%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.48%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.19%	98.95%
CHEMBL3194	P02766	Transthyretin	89.05%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	88.17%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.99%	96.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.68%	94.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.20%	99.15%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	84.15%	96.37%
CHEMBL1951	P21397	Monoamine oxidase A	82.77%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.26%	89.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.02%	94.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.81%	94.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.62%	89.67%

Plants that contains it

• Ternstroemia gymnanthera

Cross-Links

• PubChem: 16091521
• LOTUS: LTS0112946
• wikiData: Q27134741