Threo-2,3-bis-(4-hydroxy-3-methoxyphenyl)-3-methoxypropanol

Details

• Internal ID: 7932bace-4d84-42e5-affa-eae0423b1c57
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 4-[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]-2-methoxyphenol
• SMILES (Canonical): COC1=C(C=CC(=C1)C(CO)C(C2=CC(=C(C=C2)O)OC)OC)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C(CO)C(C2=CC(=C(C=C2)O)OC)OC)O
• InChI: InChI=1S/C18H22O6/c1-22-16-8-11(4-6-14(16)20)13(10-19)18(24-3)12-5-7-15(21)17(9-12)23-2/h4-9,13,18-21H,10H2,1-3H3
• InChI Key: WMARSCBYNGLIIG-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₆
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.14163842 g/mol
• Topological Polar Surface Area (TPSA): 88.40 Ų
• XlogP: 1.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.40%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.09%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.05%	94.45%
CHEMBL4208	P20618	Proteasome component C5	88.53%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.21%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.77%	99.15%
CHEMBL1255126	O15151	Protein Mdm4	87.39%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.87%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.43%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.76%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.77%	96.00%
CHEMBL2535	P11166	Glucose transporter	80.31%	98.75%

Plants that contains it

• Aralia bipinnata

Cross-Links

• PubChem: 101998965
• LOTUS: LTS0085590
• wikiData: Q105308418