1,3,4-Trihydroxy-2-methylanthraquinone

Details

• Internal ID: 78946fe6-1a46-441b-8479-07258ec5244d
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 1,2,4-trihydroxy-3-methylanthracene-9,10-dione
• SMILES (Canonical): CC1=C(C2=C(C(=C1O)O)C(=O)C3=CC=CC=C3C2=O)O
• SMILES (Isomeric): CC1=C(C2=C(C(=C1O)O)C(=O)C3=CC=CC=C3C2=O)O
• InChI: InChI=1S/C15H10O5/c1-6-11(16)9-10(15(20)12(6)17)14(19)8-5-3-2-4-7(8)13(9)18/h2-5,16-17,20H,1H3
• InChI Key: LLCRDJQKZPPODB-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₅
• Molecular Weight: 270.24 g/mol
• Exact Mass: 270.05282342 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 3.30

Synonyms

• DTXSID601247815
• 1,3,4-trihydroxy-2-methylanthraquinone
• 7485-42-9
• 1,2,4-Trihydroxy-3-methyl-9,10-anthracenedione

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	97.93%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.23%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	93.57%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.63%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.25%	99.23%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.60%	96.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.48%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	84.90%	94.73%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.64%	93.03%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.05%	93.65%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.84%	82.69%

Plants that contains it

• Digitalis lanata

Cross-Links

• PubChem: 88090596
• LOTUS: LTS0115588
• wikiData: Q105153419