2-Acetyl-3-methyl-1,6,8-trihydroxynaphthalene

Details

• Internal ID: 2a59803b-9b73-4033-bd73-6ffc229aa236
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 1-(1,6,8-trihydroxy-3-methylnaphthalen-2-yl)ethanone
• SMILES (Canonical): CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O)O
• SMILES (Isomeric): CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O)O
• InChI: InChI=1S/C13H12O4/c1-6-3-8-4-9(15)5-10(16)12(8)13(17)11(6)7(2)14/h3-5,15-17H,1-2H3
• InChI Key: MUWYBCVOKHQYED-UHFFFAOYSA-N
• Popularity: 2 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): 77.80 Ų
• XlogP: 2.70

Synonyms

• 2-acetyl-3-methyl-1,6,8-trihydroxynaphthalene

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	95.74%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.45%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.48%	93.65%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.25%	96.12%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.73%	99.15%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.78%	93.10%
CHEMBL4208	P20618	Proteasome component C5	84.31%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.85%	94.00%
CHEMBL2581	P07339	Cathepsin D	82.25%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.08%	89.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.92%	94.42%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.85%	92.68%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.24%	95.56%

Plants that contains it

• Senna tora

Cross-Links

• PubChem: 23643241
• LOTUS: LTS0158914
• wikiData: Q105172794