2-[4,5-Dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 1adb70f9-f07b-48e2-8df7-2ac6bbf8ae7c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC=CC=C3)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC=CC=C3)CO)O)O)O)O)O
• InChI: InChI=1S/C20H30O10/c1-10-13(22)15(24)17(26)19(28-10)30-18-16(25)14(23)12(9-21)29-20(18)27-8-7-11-5-3-2-4-6-11/h2-6,10,12-26H,7-9H2,1H3
• InChI Key: XLSLFJWJCUWQLT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₁₀
• Molecular Weight: 430.40 g/mol
• Exact Mass: 430.18389715 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -1.20

Synonyms

There are no found synonyms.

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
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	96.49%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.19%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.03%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.06%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.07%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	81.72%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.68%	97.36%

Plants that contains it

• Sedum sarmentosum

Cross-Links

• PubChem: 74432259
• LOTUS: LTS0072279
• wikiData: Q105330320