(1-Hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl) acetate

Details

• Internal ID: f24b27a0-483b-4c60-95e3-f78da9438731
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: (1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl) acetate
• SMILES (Canonical): CC1=CC2=C(C(=O)C=CC2=O)C(=C1OC(=O)C)O
• SMILES (Isomeric): CC1=CC2=C(C(=O)C=CC2=O)C(=C1OC(=O)C)O
• InChI: InChI=1S/C13H10O5/c1-6-5-8-9(15)3-4-10(16)11(8)12(17)13(6)18-7(2)14/h3-5,17H,1-2H3
• InChI Key: DPJWCBWHDYAVDR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₅
• Molecular Weight: 246.21 g/mol
• Exact Mass: 246.05282342 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 1.80

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	95.55%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.65%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.28%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.93%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.17%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.82%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.79%	97.21%
CHEMBL4208	P20618	Proteasome component C5	85.61%	90.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.00%	95.64%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.39%	96.95%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.78%	96.67%
CHEMBL3401	O75469	Pregnane X receptor	82.28%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.39%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.47%	94.00%

Plants that contains it

• Dianella revoluta

Cross-Links

• PubChem: 162875115
• LOTUS: LTS0082306
• wikiData: Q104986542