2-(2-Acetyl-3,5-dihydroxyphenyl)acetic acid

Details

• Internal ID: fe533690-fa94-4d07-8b28-0af2114384bc
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 2-(2-acetyl-3,5-dihydroxyphenyl)acetic acid
• SMILES (Canonical): CC(=O)C1=C(C=C(C=C1O)O)CC(=O)O
• SMILES (Isomeric): CC(=O)C1=C(C=C(C=C1O)O)CC(=O)O
• InChI: InChI=1S/C10H10O5/c1-5(11)10-6(3-9(14)15)2-7(12)4-8(10)13/h2,4,12-13H,3H2,1H3,(H,14,15)
• InChI Key: JAHPPWGWEUVLMS-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₅
• Molecular Weight: 210.18 g/mol
• Exact Mass: 210.05282342 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 0.90

Synonyms

• 2-(2-acetyl-3,5-dihydroxyphenyl)acetic acid
• 19053-94-2
• MLS000876985
• 2-Acetyl-3,5-dihydroxyphenylacetic acid
• SMR000440630
• MEGxm0_000053
• CHEMBL1609014
• ACon1_002337
• BDBM52758
• CHEBI:183480
• cid_16196973
• HMS2271A04
• HY-N10260
• AKOS040758559
• Curvulinic acid, >=95% (LC/MS-UV)
• NCGC00169941-01
• 2-acetyl-3,5-dihydroxyphenyl acetic acid
• CS-0182590
• 2-(2-acetyl-3,5-dihydroxy-phenyl)acetic acid
• 2-[2-ethanoyl-3,5-bis(oxidanyl)phenyl]ethanoic acid
• BRD-K29161102-001-01-7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2392	P06746	DNA polymerase beta	39810.7 nM	Potency	via CMAUP
CHEMBL1293299	Q03164	Histone-lysine N-methyltransferase MLL	35481.3 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.52%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.53%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.67%	99.17%
CHEMBL4208	P20618	Proteasome component C5	83.69%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	83.54%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.54%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.12%	99.15%

Plants that contains it

• Actaea dahurica

Cross-Links

• PubChem: 16196973
• NPASS: NPC41263
• ChEMBL: CHEMBL1609014
• LOTUS: LTS0016082
• wikiData: Q105123770