CID 13964509

Details

• Internal ID: 99961142-e325-4d20-b4eb-287a67331196
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-[2-(4-ethenylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C=C)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C=C)CO)O)O)O)O)O
• InChI: InChI=1S/C20H28O10/c1-3-10-4-6-11(7-5-10)28-20-18(16(25)14(23)12(8-21)29-20)30-19-17(26)15(24)13(22)9(2)27-19/h3-7,9,12-26H,1,8H2,2H3
• InChI Key: DIBOBJSTTKLQQV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₁₀
• Molecular Weight: 428.40 g/mol
• Exact Mass: 428.16824709 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -0.20

Synonyms

• CHEBI:168356
• AKOS032948784
• 2-[2-(4-ethenylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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	98.40%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.69%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.15%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.30%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	91.07%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	90.60%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.30%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.04%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.15%	99.17%
CHEMBL4208	P20618	Proteasome component C5	87.71%	90.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.30%	83.57%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.14%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.14%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.04%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.04%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.83%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.08%	95.89%

Plants that contains it

• Pteridium aquilinum

Cross-Links

• PubChem: 13964509
• LOTUS: LTS0174758
• wikiData: Q104981102