1,2-Dihydroxy-3-(4-methylpent-3-en-1-yl)anthracene-9,10-dione

Details

• Internal ID: f4c04081-79dc-4559-9716-4aed4a3ecb66
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 1,2-dihydroxy-3-(4-methylpent-3-enyl)anthracene-9,10-dione
• SMILES (Canonical): CC(=CCCC1=CC2=C(C(=C1O)O)C(=O)C3=CC=CC=C3C2=O)C
• SMILES (Isomeric): CC(=CCCC1=CC2=C(C(=C1O)O)C(=O)C3=CC=CC=C3C2=O)C
• InChI: InChI=1S/C20H18O4/c1-11(2)6-5-7-12-10-15-16(20(24)17(12)21)19(23)14-9-4-3-8-13(14)18(15)22/h3-4,6,8-10,21,24H,5,7H2,1-2H3
• InChI Key: BFDBBBGUDOEXSO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₄
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.12050905 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 4.90

Synonyms

• 1,2-Dihydroxy-3-(4-methylpent-3-en-1-yl)anthracene-9,10-dione
• DTXSID80854563
• 1,2-dihydroxy-3-(4-methylpent-3-enyl)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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.32%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.22%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	94.85%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.79%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	93.76%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.98%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	90.05%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.57%	86.33%
CHEMBL2535	P11166	Glucose transporter	85.33%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.83%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.21%	90.71%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.99%	96.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.60%	99.17%

Plants that contains it

• Sesamum indicum

Cross-Links

• PubChem: 71446055
• LOTUS: LTS0197595
• wikiData: Q82849243