Siebolside A

Details

• Internal ID: def40b1f-8c58-4e27-aa39-0f8a9eab4404
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]methyl benzoate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2=C(C=CC(=C2)COC(=O)C3=CC=CC=C3)O)O)O)O
• SMILES (Isomeric): CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=CC(=C2)COC(=O)C3=CC=CC=C3)O)O)O)O
• InChI: InChI=1S/C22H24O10/c1-12(23)29-11-17-18(25)19(26)20(27)22(32-17)31-16-9-13(7-8-15(16)24)10-30-21(28)14-5-3-2-4-6-14/h2-9,17-20,22,24-27H,10-11H2,1H3/t17-,18-,19+,20-,22-/m1/s1
• InChI Key: FUCUESRRBJSDMA-OUUKCGNVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₁₀
• Molecular Weight: 448.40 g/mol
• Exact Mass: 448.13694696 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 0.80

Synonyms

• CHEMBL523737
• [3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]methyl benzoate

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	97.03%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.84%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.85%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.84%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	94.45%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.78%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.17%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.93%	95.50%
CHEMBL2535	P11166	Glucose transporter	84.36%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.06%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	83.37%	95.93%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	82.32%	89.44%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.74%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.57%	95.89%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.49%	83.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.04%	89.67%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.33%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16083168
• LOTUS: LTS0126749
• wikiData: Q105001569