Oxy-methyl-anthrachinone

Details

• Internal ID: 9de01fe0-28aa-4ab9-8170-52f2fab0fa7d
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 2-hydroxy-1-methylanthracene-9,10-dione
• SMILES (Canonical): CC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)O
• SMILES (Isomeric): CC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)O
• InChI: InChI=1S/C15H10O3/c1-8-12(16)7-6-11-13(8)15(18)10-5-3-2-4-9(10)14(11)17/h2-7,16H,1H3
• InChI Key: GKYPACIJAKRPRI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₃
• Molecular Weight: 238.24 g/mol
• Exact Mass: 238.062994177 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.90

Synonyms

• SCHEMBL3265542
• 2-Hydroxy-1-methyl-anthraquinone

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	98.26%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	97.88%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.95%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.26%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.72%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.90%	99.15%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	87.79%	96.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.94%	89.00%
CHEMBL2535	P11166	Glucose transporter	83.37%	98.75%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.31%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	83.27%	94.73%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.37%	93.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.36%	82.69%

Plants that contains it

• Rubia tinctorum
• Rubia yunnanensis

Cross-Links

• PubChem: 11107397
• LOTUS: LTS0247797
• wikiData: Q105010521