2-[(2S)-1-hydroxypropan-2-yl]-5-methylphenol

Details

• Internal ID: 592adca1-a9cf-44e7-bb08-47152f4a991a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 2-[(2S)-1-hydroxypropan-2-yl]-5-methylphenol
• SMILES (Canonical): CC1=CC(=C(C=C1)C(C)CO)O
• SMILES (Isomeric): CC1=CC(=C(C=C1)[C@H](C)CO)O
• InChI: InChI=1S/C10H14O2/c1-7-3-4-9(8(2)6-11)10(12)5-7/h3-5,8,11-12H,6H2,1-2H3/t8-/m1/s1
• InChI Key: CLJPRXFHCRIUKW-MRVPVSSYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.10

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	93.75%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.29%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.51%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.26%	94.73%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.42%	97.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.32%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.65%	99.15%
CHEMBL4581	P52732	Kinesin-like protein 1	83.36%	93.18%

Plants that contains it

• Arnica sachalinensis
• Centipeda minima
• Eupatorium fortunei
• Inula salsoloides
• Kaunia arbuscularis
• Picradeniopsis schaffneri

Cross-Links

• PubChem: 124355565
• LOTUS: LTS0163898
• wikiData: Q104963513