Junipediol A

Details

• Internal ID: 9e542d16-aa77-472d-a9e6-0464c42813c4
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 2-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
• SMILES (Canonical): COC1=C(C=CC(=C1)C(CO)CO)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C(CO)CO)O
• InChI: InChI=1S/C10H14O4/c1-14-10-4-7(2-3-9(10)13)8(5-11)6-12/h2-4,8,11-13H,5-6H2,1H3
• InChI Key: UIDMTMWJXFPCFC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.08920892 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: -0.40

Synonyms

• 86548-91-6
• JunipediolA
• 2-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
• HY-N3441
• AKOS032949092
• CS-0024237
• 2-(4-hydroxy-3-methoxyphenyl) propan-1,3-diol

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	96.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.42%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.52%	89.62%
CHEMBL4208	P20618	Proteasome component C5	88.98%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.85%	99.15%
CHEMBL1255126	O15151	Protein Mdm4	88.70%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.32%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.33%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.20%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.43%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.30%	86.33%
CHEMBL2535	P11166	Glucose transporter	83.92%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.23%	96.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.50%	90.24%

Plants that contains it

• Juniperus phoenicea
• Peucedanum japonicum
• Saussurea medusa

Cross-Links

• PubChem: 86072622
• LOTUS: LTS0100184
• wikiData: Q105273282