1-(4-Hydroxyphenyl)propane-1,2,3-triol

Details

• Internal ID: b842e8e2-b5c2-4cbf-90f7-2af5cd04ede1
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 1-(4-hydroxyphenyl)propane-1,2,3-triol
• SMILES (Canonical): C1=CC(=CC=C1C(C(CO)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C(C(CO)O)O)O
• InChI: InChI=1S/C9H12O4/c10-5-8(12)9(13)6-1-3-7(11)4-2-6/h1-4,8-13H,5H2
• InChI Key: DGMSJCVOBYTYTE-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₄
• Molecular Weight: 184.19 g/mol
• Exact Mass: 184.07355886 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: -0.60

Synonyms

• threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol
• p-hydroxyphenylglycerol
• SCHEMBL7740121
• CHEMBL1836129
• CHEBI:173248
• 1-(4-Hydroxyphenyl)-1,2,3-propanetriol, 9CI
• (+/-)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol

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
CHEMBL242	Q92731	Estrogen receptor beta	93.16%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.56%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.75%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.42%	98.95%
CHEMBL301	P24941	Cyclin-dependent kinase 2	86.75%	91.23%
CHEMBL4208	P20618	Proteasome component C5	85.23%	90.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.65%	97.23%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.56%	93.10%

Plants that contains it

• Broussonetia papyrifera
• Pinus massoniana
• Pinus sylvestris

Cross-Links

• PubChem: 11095273
• LOTUS: LTS0032343
• wikiData: Q104978914