2-Naphthalenecarboxylic acid, 6-hydroxy-4,5-dimethoxy-, methyl ester

Details

• Internal ID: 16a088d6-a097-419b-a8ab-b7bc38fa5dc5
• Taxonomy: Benzenoids > Naphthalenes > Naphthalenecarboxylic acids and derivatives > Naphthalenecarboxylic acids
• IUPAC Name: methyl 6-hydroxy-4,5-dimethoxynaphthalene-2-carboxylate
• SMILES (Canonical): COC1=C2C(=CC(=C1)C(=O)OC)C=CC(=C2OC)O
• SMILES (Isomeric): COC1=C2C(=CC(=C1)C(=O)OC)C=CC(=C2OC)O
• InChI: InChI=1S/C14H14O5/c1-17-11-7-9(14(16)19-3)6-8-4-5-10(15)13(18-2)12(8)11/h4-7,15H,1-3H3
• InChI Key: BVTQILUXDZGLAO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₅
• Molecular Weight: 262.26 g/mol
• Exact Mass: 262.08412354 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 2.60

Synonyms

• 2-Naphthalenecarboxylic acid, 6-hydroxy-4,5-dimethoxy-, methyl ester
• 2-Naphthalenecarboxylic acid,6-hydroxy-4,5-dimethoxy-,methyl ester

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.93%	91.11%
CHEMBL4208	P20618	Proteasome component C5	91.45%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.08%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.35%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.13%	94.00%
CHEMBL2535	P11166	Glucose transporter	88.02%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.85%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	86.12%	90.20%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.01%	94.42%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.88%	96.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.06%	80.78%

Plants that contains it

• Diospyros ebenum

Cross-Links

• PubChem: 73013859
• LOTUS: LTS0147514
• wikiData: Q104946847