2-(2-Hydroxy-4-methylphenyl)-3-(2-methylpropoxy)propane-1,2-diol

Details

• Internal ID: b7190e97-2ff8-4cff-b961-6ac626a4ce78
• Taxonomy: Benzenoids > Phenols > Cresols > Meta cresols
• IUPAC Name: 2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropoxy)propane-1,2-diol
• SMILES (Canonical): CC1=CC(=C(C=C1)C(CO)(COCC(C)C)O)O
• SMILES (Isomeric): CC1=CC(=C(C=C1)C(CO)(COCC(C)C)O)O
• InChI: InChI=1S/C14H22O4/c1-10(2)7-18-9-14(17,8-15)12-5-4-11(3)6-13(12)16/h4-6,10,15-17H,7-9H2,1-3H3
• InChI Key: MRGASLBLNLGTFT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₄
• Molecular Weight: 254.32 g/mol
• Exact Mass: 254.15180918 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 2.00

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
CHEMBL2581	P07339	Cathepsin D	93.97%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.72%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.06%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	91.98%	97.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.21%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.10%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.37%	89.62%
CHEMBL4040	P28482	MAP kinase ERK2	88.04%	83.82%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.95%	90.93%
CHEMBL1977	P11473	Vitamin D receptor	84.27%	99.43%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.62%	96.95%
CHEMBL4581	P52732	Kinesin-like protein 1	80.78%	93.18%

Plants that contains it

• Calea sickii

Cross-Links

• PubChem: 21630997
• LOTUS: LTS0234117
• wikiData: Q105170540