2-Hydroxy-3-methyl-8-(methylamino)naphthalene-5,6-dione

Details

• Internal ID: e0f0b334-4a27-4997-b6bf-aacbde26e694
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 6-hydroxy-7-methyl-4-(methylamino)naphthalene-1,2-dione
• SMILES (Canonical): CC1=CC2=C(C=C1O)C(=CC(=O)C2=O)NC
• SMILES (Isomeric): CC1=CC2=C(C=C1O)C(=CC(=O)C2=O)NC
• InChI: InChI=1S/C12H11NO3/c1-6-3-8-7(4-10(6)14)9(13-2)5-11(15)12(8)16/h3-5,13-14H,1-2H3
• InChI Key: AHPLMUVNCKCTFF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₁NO₃
• Molecular Weight: 217.22 g/mol
• Exact Mass: 217.07389321 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 1.20

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	94.88%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.77%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.28%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.52%	93.03%
CHEMBL1951	P21397	Monoamine oxidase A	85.68%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.14%	99.15%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	84.94%	96.67%
CHEMBL3401	O75469	Pregnane X receptor	84.60%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.50%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.06%	90.71%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	82.63%	95.52%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589408
• LOTUS: LTS0080293
• wikiData: Q104085275