2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid

Details

• Internal ID: cef2ef72-2962-4807-af44-464e59068542
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylic acids
• IUPAC Name: 2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid
• SMILES (Canonical): CC(CC1=C(C(=CC=C1)O)C(=O)O)O
• SMILES (Isomeric): C[C@@H](CC1=C(C(=CC=C1)O)C(=O)O)O
• InChI: InChI=1S/C10H12O4/c1-6(11)5-7-3-2-4-8(12)9(7)10(13)14/h2-4,6,11-12H,5H2,1H3,(H,13,14)/t6-/m0/s1
• InChI Key: OPRRKXOAGMZJPR-LURJTMIESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.20 g/mol
• Exact Mass: 196.07355886 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.70

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
CHEMBL2581	P07339	Cathepsin D	97.61%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.18%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.66%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.46%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.57%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.73%	99.15%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.72%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.49%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.13%	95.50%
CHEMBL1255126	O15151	Protein Mdm4	81.04%	90.20%

Plants that contains it

• Clerodendrum formicarum
• Flemingia paniculata

Cross-Links

• PubChem: 162921751
• LOTUS: LTS0127677
• wikiData: Q105196528