1,5-Dihydroxy-2-methoxy-6-methylanthraquinone

Details

• Internal ID: 5fdecc8d-d3b6-4f9d-b2cf-87274f6a01b6
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 1,5-dihydroxy-2-methoxy-6-methylanthracene-9,10-dione
• SMILES (Canonical): CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)OC)O
• SMILES (Isomeric): CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)OC)O
• InChI: InChI=1S/C16H12O5/c1-7-3-4-8-11(13(7)17)14(18)9-5-6-10(21-2)16(20)12(9)15(8)19/h3-6,17,20H,1-2H3
• InChI Key: JJTIQZJKQCQNJK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₅
• Molecular Weight: 284.26 g/mol
• Exact Mass: 284.06847348 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 3.60

Synonyms

• CHEBI:174711
• DTXSID401213876
• 1,5-Dihydroxy-2-methoxy-6-methyl-9,10-anthracenedione
• 1,5-DIHYDROXY-2-METHOXY-6-METHYLANTHRACENE-9,10-DIONE
• 63965-45-7

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.13%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.91%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.04%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.44%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.24%	91.11%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.84%	96.67%
CHEMBL1951	P21397	Monoamine oxidase A	84.67%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.66%	89.00%
CHEMBL1255126	O15151	Protein Mdm4	84.24%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.22%	86.33%
CHEMBL2535	P11166	Glucose transporter	81.40%	98.75%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.45%	96.21%

Plants that contains it

• Morinda citrifolia

Cross-Links

• PubChem: 13412795
• LOTUS: LTS0133474
• wikiData: Q105129890