methyl (2S,3S,4S)-3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate

Details

• Internal ID: e53da1de-6552-4fe9-871d-801ae77ac71f
• Taxonomy: Benzenoids > Phenols > Tyrosols and derivatives
• IUPAC Name: methyl (2S,3S,4S)-3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate
• SMILES (Canonical): CC1C(C(C(=CO1)C(=O)OC)CC(=O)OCCC2=CC=C(C=C2)O)C=O
• SMILES (Isomeric): C[C@H]1[C@H]([C@@H](C(=CO1)C(=O)OC)CC(=O)OCCC2=CC=C(C=C2)O)C=O
• InChI: InChI=1S/C19H22O7/c1-12-16(10-20)15(17(11-26-12)19(23)24-2)9-18(22)25-8-7-13-3-5-14(21)6-4-13/h3-6,10-12,15-16,21H,7-9H2,1-2H3/t12-,15-,16+/m0/s1
• InChI Key: HBYWSTUEWLEPMS-VBNZEHGJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₇
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.13655304 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 1.50

Synonyms

• BDBM50185480

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.60%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.88%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.66%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.02%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	88.27%	91.49%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.56%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.44%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.86%	86.92%

Plants that contains it

• Fraxinus angustifolia

Cross-Links

• PubChem: 101393982
• LOTUS: LTS0073259
• wikiData: Q105025551