(1,8-Dihydroxy-3-methylnaphthalen-2-yl) acetate

Details

• Internal ID: cfb5ff30-ea15-459e-aea9-9c36fe89990b
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: (1,8-dihydroxy-3-methylnaphthalen-2-yl) acetate
• SMILES (Canonical): CC1=CC2=C(C(=CC=C2)O)C(=C1OC(=O)C)O
• SMILES (Isomeric): CC1=CC2=C(C(=CC=C2)O)C(=C1OC(=O)C)O
• InChI: InChI=1S/C13H12O4/c1-7-6-9-4-3-5-10(15)11(9)12(16)13(7)17-8(2)14/h3-6,15-16H,1-2H3
• InChI Key: ZQMAYKOBQVTYTR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₄
• Molecular Weight: 232.23 g/mol
• Exact Mass: 232.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.44%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.80%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.82%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.15%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.78%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.18%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.10%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.24%	96.95%
CHEMBL3959	P16083	Quinone reductase 2	82.64%	89.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.10%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.93%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.25%	93.56%
CHEMBL2056	P21728	Dopamine D1 receptor	80.91%	91.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.57%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.50%	89.00%

Plants that contains it

• Dianella revoluta

Cross-Links

• PubChem: 163027951
• LOTUS: LTS0218862
• wikiData: Q105381541