4-[(3S)-4-hydroxy-3-methylbutoxy]benzoic acid

Details

• Internal ID: b4c09ed9-c529-4aaf-a8b2-6d0c98372a7a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids
• IUPAC Name: 4-[(3S)-4-hydroxy-3-methylbutoxy]benzoic acid
• SMILES (Canonical): CC(CCOC1=CC=C(C=C1)C(=O)O)CO
• SMILES (Isomeric): C[C@@H](CCOC1=CC=C(C=C1)C(=O)O)CO
• InChI: InChI=1S/C12H16O4/c1-9(8-13)6-7-16-11-4-2-10(3-5-11)12(14)15/h2-5,9,13H,6-8H2,1H3,(H,14,15)/t9-/m0/s1
• InChI Key: CJYWRXWBFZXCDS-VIFPVBQESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.10485899 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.70

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
CHEMBL3060	Q9Y345	Glycine transporter 2	94.42%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.69%	94.62%
CHEMBL4208	P20618	Proteasome component C5	92.22%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.08%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.80%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.04%	86.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.87%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.57%	96.00%
CHEMBL2581	P07339	Cathepsin D	85.52%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	84.66%	93.31%
CHEMBL3401	O75469	Pregnane X receptor	83.46%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.38%	95.56%

Plants that contains it

• Turraeanthus africanus

Cross-Links

• PubChem: 163013653
• LOTUS: LTS0072346
• wikiData: Q104961960