Methyl 2,4-dihydroxybenzoate

Details

• Internal ID: 7742f6a6-5a49-4b66-adb9-ae37f582730e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters
• IUPAC Name: methyl 2,4-dihydroxybenzoate
• SMILES (Canonical): COC(=O)C1=C(C=C(C=C1)O)O
• SMILES (Isomeric): COC(=O)C1=C(C=C(C=C1)O)O
• InChI: InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3
• InChI Key: IIFCLXHRIYTHPV-UHFFFAOYSA-N
• Popularity: 32 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₈O₄
• Molecular Weight: 168.15 g/mol
• Exact Mass: 168.04225873 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.00

Synonyms

• 2150-47-2
• 2,4-Dihydroxybenzoic acid methyl ester
• Benzoic acid, 2,4-dihydroxy-, methyl ester
• .beta.-Resorcylic acid, methyl ester
• MFCD00002276
• Methyl-2,4-dihydroxybenzoate
• Methyl .beta.-resorcylate
• XE68BU3OYJ
• CHEMBL486026
• methyl 2,4-bis(oxidanyl)benzoate
• EINECS 218-428-3
• 2,4-Dihydroxy-benzoic acid methyl ester
• AI3-31503
• Methyl beta-resorcylate
• beta-Resorcylic Acid Methyl Ester
• Methyl benzoate, 2,4-dihydroxy-
• ORISTAR MDHB24
• UNII-XE68BU3OYJ
• Methyl 4-hydroxysalicylate
• methyl 2,4 dihydroxybenzoate
• SCHEMBL382883
• methyl 2,4-dihydroxy-benzoate
• DTXSID2022177
• BBL036382
• BDBM50428378
• CK2219
• Methyl 2,4-dihydroxybenzoate, 97%
• STL194098
• AKOS000271195
• AC-8707
• CS-W010792
• HY-W010076
• AC-11617
• DS-15488
• SY015923
• LS-184917
• AM20050173
• FT-0634072
• M1796
• METHYL 2,4-DIHYDROXYBENZOATE [INCI]
• EN300-109864
• A815431
• W-107547
• Q27293803
• Z25218921
• F1982-0001
• InChI=1/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H
• HF9

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
CHEMBL261	P00915	Carbonic anhydrase I	830 nM; 830 nM	Ki; Ki	PMID: 22668600; via Super-PRED
CHEMBL205	P00918	Carbonic anhydrase II	760 nM; 760 nM	Ki; Ki	PMID: 22668600; via Super-PRED
CHEMBL3594	Q16790	Carbonic anhydrase IX	890 nM; 890 nM	Ki; Ki	PMID: 22668600; via Super-PRED
CHEMBL2326	P43166	Carbonic anhydrase VII	850 nM; 850 nM	Ki; Ki	PMID: 22668600; via Super-PRED
CHEMBL3242	O43570	Carbonic anhydrase XII	950 nM; 950 nM	Ki; Ki	PMID: 22668600; via Super-PRED
CHEMBL3510	Q9ULX7	Carbonic anhydrase XIV	860 nM; 860 nM	Ki; Ki	via Super-PRED; PMID: 22668600

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.08%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.19%	98.95%
CHEMBL4208	P20618	Proteasome component C5	90.91%	90.00%
CHEMBL2535	P11166	Glucose transporter	87.70%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.28%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.66%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	83.43%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.32%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.69%	94.42%

Plants that contains it

• Ophioglossum vulgatum
• Perovskia atriplicifolia
• Pueraria montana var. lobata
• Robinia pseudoacacia

Cross-Links

• PubChem: 16523
• NPASS: NPC95309
• ChEMBL: CHEMBL486026
• LOTUS: LTS0255706
• wikiData: Q27293803