Methyl 2,4-dihydroxy-6-methylbenzoate

Details

• Internal ID: 3b3e966d-8419-410e-a716-497aef31f0b0
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters
• IUPAC Name: methyl 2,4-dihydroxy-6-methylbenzoate
• SMILES (Canonical): CC1=CC(=CC(=C1C(=O)OC)O)O
• SMILES (Isomeric): CC1=CC(=CC(=C1C(=O)OC)O)O
• InChI: InChI=1S/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3
• InChI Key: NCCWCZLEACWJIN-UHFFFAOYSA-N
• Popularity: 71 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₄
• Molecular Weight: 182.17 g/mol
• Exact Mass: 182.05790880 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.00

Synonyms

• Methyl 2,4-dihydroxy-6-methylbenzoate
• 3187-58-4
• methylorsellinate
• Benzoic acid, 2,4-dihydroxy-6-methyl-, methyl ester
• orsellinic acid methyl ester
• Methyl 2,4-dihydroxy-6-methyl benzoate
• CHEMBL454431
• Orsellinic acid monomethyl ester
• CHEBI:67898
• 2,4-Dihydroxy-6-methylbenzoic acid methyl ester
• .beta.-Resorcylic acid, 6-methyl-, methyl ester
• Methyl 4,6-dihydroxy-2-methylbenzoate
• Methyl o-orsellinate
• Orsellinic acid methyl
• Spectrum2_001751
• SPECTRUM210925
• MLS000728678
• SCHEMBL370816
• Benzoic acid,2,4-dihydroxy-6-methyl-, methyl ester
• SPBio_001882
• Methyl 6-methyl-ss-resorcylate
• DTXSID2062901
• HMS2267N11
• HY-N3270
• BDBM50294528
• CCG-39451
• AKOS000349113
• methyl 2,4-dihydroxy-6-methyl-benzoate
• NCGC00095797-01
• BS-25248
• SMR000470886
• BB 0218022
• CS-0023752
• SR-01000761473
• SR-01000761473-2
• BRD-K12202814-001-05-8
• Q27136372

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
CHEMBL340	P08684	Cytochrome P450 3A4	12589.3 nM; 12589.3 nM	Potency; Potency	via CMAUP; via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.66%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.87%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.30%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.36%	99.17%
CHEMBL4208	P20618	Proteasome component C5	82.69%	90.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.89%	93.65%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	81.84%	95.70%
CHEMBL2581	P07339	Cathepsin D	81.23%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.55%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.23%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.21%	91.07%
CHEMBL3194	P02766	Transthyretin	80.17%	90.71%

Plants that contains it

• Astragalus pectinatus
• Blasia pusilla
• Buddleja cordata
• Coffea pseudozanguebariae
• Fleischmannia hymenophylla
• Flourensia cernua
• Helleborus niger
• Pilosella officinarum
• Rhodiola crenulata
• Rhododendron ferrugineum
• Roystonea regia
• Solanum tomentosum
• Xylosma longifolia

Cross-Links

• PubChem: 76658
• NPASS: NPC189823
• ChEMBL: CHEMBL454431
• LOTUS: LTS0234011
• wikiData: Q27136372