(2S)-3-(3,4,5-Trimethoxyphenyl)propane-1,2-diol

Details

• Internal ID: 87972b6f-d623-44aa-9b53-c86fd31ef786
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: (2S)-3-(3,4,5-trimethoxyphenyl)propane-1,2-diol
• SMILES (Canonical): COC1=CC(=CC(=C1OC)OC)CC(CO)O
• SMILES (Isomeric): COC1=CC(=CC(=C1OC)OC)C[C@@H](CO)O
• InChI: InChI=1S/C12H18O5/c1-15-10-5-8(4-9(14)7-13)6-11(16-2)12(10)17-3/h5-6,9,13-14H,4,7H2,1-3H3/t9-/m0/s1
• InChI Key: SNDFRVPKIVPGED-VIFPVBQESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₅
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.11542367 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 0.40

Synonyms

• (2S)-3-(3,4,5-Trimethoxyphenyl)propane-1,2-diol
• DTXSID30803243

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	97.53%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.65%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.10%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	90.17%	90.20%
CHEMBL2581	P07339	Cathepsin D	88.97%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.39%	94.45%
CHEMBL2535	P11166	Glucose transporter	84.43%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.02%	91.11%
CHEMBL4208	P20618	Proteasome component C5	82.96%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.82%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.70%	95.89%

Plants that contains it

• Todaroa aurea

Cross-Links

• PubChem: 71380746
• LOTUS: LTS0215341
• wikiData: Q82777302