3-Hydroxy-4-isopropylbenzoic acid

Details

• Internal ID: 5e7badf6-0842-4142-a84d-9837d8c74db6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 3-hydroxy-4-propan-2-ylbenzoic acid
• SMILES (Canonical): CC(C)C1=C(C=C(C=C1)C(=O)O)O
• SMILES (Isomeric): CC(C)C1=C(C=C(C=C1)C(=O)O)O
• InChI: InChI=1S/C10H12O3/c1-6(2)8-4-3-7(10(12)13)5-9(8)11/h3-6,11H,1-2H3,(H,12,13)
• InChI Key: GBNCQQKBWZJIGX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.20

Synonyms

• 19420-59-8
• 3-hydroxy-4-(propan-2-yl)benzoic acid
• Benzoic acid, 3-hydroxy-4-isopropyl-
• SCHEMBL5366250
• 3-Hydroxy-4-isopropylbenzoicacid
• DTXSID10941137
• MB22489
• CS-0449503

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	92.51%	98.95%
CHEMBL3194	P02766	Transthyretin	90.88%	90.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.26%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.20%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.05%	91.11%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	86.41%	89.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.24%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.21%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.98%	93.56%
CHEMBL4208	P20618	Proteasome component C5	83.73%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.43%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	80.39%	94.73%

Plants that contains it

• Libocedrus yateensis

Cross-Links

• PubChem: 177068
• LOTUS: LTS0090721
• wikiData: Q82917921