8-hydroxy-3-(hydroxymethyl)-3-methyl-2H-naphthalene-1,4-dione

Details

• Internal ID: 6edb2514-5297-41ff-ab98-f4c8c06cc21d
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 8-hydroxy-3-(hydroxymethyl)-3-methyl-2H-naphthalene-1,4-dione
• InChI: InChI=1S/C12H12O4/c1-12(6-13)5-9(15)10-7(11(12)16)3-2-4-8(10)14/h2-4,13-14H,5-6H2,1H3
• InChI Key: NZGUHHPFWBHXCA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₄
• Molecular Weight: 220.22 g/mol
• Exact Mass: 220.07355886 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.60

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
CHEMBL2581	P07339	Cathepsin D	97.58%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.06%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.75%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.44%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.52%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	87.43%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.96%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.50%	99.23%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.95%	90.24%
CHEMBL1951	P21397	Monoamine oxidase A	81.82%	91.49%
CHEMBL4208	P20618	Proteasome component C5	81.18%	90.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.26%	97.79%

Plants that contains it

• Dionaea muscipula
• Diospyros wallichii

Cross-Links

• PubChem: 129233230
• LOTUS: LTS0124837
• wikiData: Q105187911