Aculeatusquinone B

Details

• Internal ID: c13371b2-1cc2-4282-96b8-faaddca59086
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Xylenes > Xylenols > p-Xylenols
• IUPAC Name: (5S,6S)-3-hydroxy-6-(3-hydroxy-2,5-dimethylphenoxy)-5-methoxy-2,5-dimethylcyclohex-2-ene-1,4-dione
• InChI: InChI=1S/C17H20O6/c1-8-6-11(18)9(2)12(7-8)23-16-14(20)10(3)13(19)15(21)17(16,4)22-5/h6-7,16,18-19H,1-5H3/t16-,17-/m1/s1
• InChI Key: NRPVNOLWZYAELE-IAGOWNOFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₆
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.12598835 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.30

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
CHEMBL1951	P21397	Monoamine oxidase A	97.28%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.64%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.68%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.39%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.22%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.00%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.50%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.08%	86.33%
CHEMBL4208	P20618	Proteasome component C5	82.37%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.12%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.61%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.44%	99.15%
CHEMBL4040	P28482	MAP kinase ERK2	80.33%	83.82%
CHEMBL1871	P10275	Androgen Receptor	80.25%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71606915
• LOTUS: LTS0120724
• wikiData: Q77560508