Taraxafolin

Details

• Internal ID: 3cb893f6-fa36-415e-bb4c-f49aca59f677
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: methyl (3S)-3-(3,4-dihydroxyphenyl)-3-methoxypropanoate
• SMILES (Canonical): COC(CC(=O)OC)C1=CC(=C(C=C1)O)O
• SMILES (Isomeric): CO[C@@H](CC(=O)OC)C1=CC(=C(C=C1)O)O
• InChI: InChI=1S/C11H14O5/c1-15-10(6-11(14)16-2)7-3-4-8(12)9(13)5-7/h3-5,10,12-13H,6H2,1-2H3/t10-/m0/s1
• InChI Key: MQBHUFWQURHVOQ-JTQLQIEISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₅
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.70

Synonyms

• methyl (3S)-3-(3,4-dihydroxyphenyl)-3-methoxypropanoate

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	98.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.31%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.60%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.66%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.46%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.08%	99.15%
CHEMBL4040	P28482	MAP kinase ERK2	87.60%	83.82%
CHEMBL4208	P20618	Proteasome component C5	87.57%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	85.96%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.10%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.08%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.92%	96.00%

Plants that contains it

• Taraxacum mongolicum

Cross-Links

• PubChem: 10987942
• LOTUS: LTS0221996
• wikiData: Q105169867