3-Hydroxy-4-isopropyl-2-methoxybenzoic acid

Details

• Internal ID: e08bafd4-8a88-41a0-910d-baa7f58018fe
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives
• IUPAC Name: 3-hydroxy-2-methoxy-4-propan-2-ylbenzoic acid
• SMILES (Canonical): CC(C)C1=C(C(=C(C=C1)C(=O)O)OC)O
• SMILES (Isomeric): CC(C)C1=C(C(=C(C=C1)C(=O)O)OC)O
• InChI: InChI=1S/C11H14O4/c1-6(2)7-4-5-8(11(13)14)10(15-3)9(7)12/h4-6,12H,1-3H3,(H,13,14)
• InChI Key: YQWKSVVJVNMBGG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.20

Synonyms

• 72023-40-6
• 3-hydroxy-2-methoxy-4-propan-2-ylbenzoic acid
• 3-Hydroxy-4-isopropyl-2-methoxybenzoicacid

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.20%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.40%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.02%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.72%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.51%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.90%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.69%	94.45%
CHEMBL2535	P11166	Glucose transporter	84.40%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.61%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.06%	95.50%

Plants that contains it

• Relhania acerosa

Cross-Links

• PubChem: 84819507
• LOTUS: LTS0191226
• wikiData: Q105352620