1,4-Naphthalenedione, 2,3-dihydro-5-hydroxy-2-methyl-, (S)-

Details

• Internal ID: 25fb6c62-8d7f-477f-8155-dc63e4e017a9
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: (2S)-5-hydroxy-2-methyl-2,3-dihydronaphthalene-1,4-dione
• SMILES (Canonical): CC1CC(=O)C2=C(C1=O)C=CC=C2O
• SMILES (Isomeric): C[C@H]1CC(=O)C2=C(C1=O)C=CC=C2O
• InChI: InChI=1S/C11H10O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,12H,5H2,1H3/t6-/m0/s1
• InChI Key: ALPCEXCHMFUSAN-LURJTMIESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₃
• Molecular Weight: 190.19 g/mol
• Exact Mass: 190.062994177 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.90

Synonyms

• DTXSID501190348
• 76372-21-9

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
CHEMBL2581	P07339	Cathepsin D	98.25%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.86%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	94.42%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.27%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.70%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.62%	93.03%
CHEMBL2535	P11166	Glucose transporter	84.09%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.38%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.63%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.48%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.08%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.11%	99.15%

Plants that contains it

• Juglans regia

Cross-Links

• PubChem: 92449696
• LOTUS: LTS0197701
• wikiData: Q104914254